<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.04646"
                        y3="-1.09021"
                        z3="-1.9786"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.83016"
                        y3="-1.85656"
                        z3="0.9467"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.34067"
                        y3="-0.51333"
                        z3="-0.68096"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.35144"
                        y3="1.35129"
                        z3="0.61679"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.99335"
                        y3="-0.62671"
                        z3="0.13411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.42579"
                        y3="1.0224"
                        z3="-0.9019"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.02179"
                        y3="0.65892"
                        z3="1.0196"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.53943"
                        y3="-0.75036"
                        z3="0.27517"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.53241"
                        y3="0.51136"
                        z3="1.18149"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.20177"
                        y3="-0.65606"
                        z3="-0.8574"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.52551"
                        y3="-0.13401"
                        z3="-0.40199"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.27306"
                        y3="0.66272"
                        z3="-1.2830"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.04043"
                        y3="-0.45826"
                        z3="0.86016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.52099"
                        y3="1.15272"
                        z3="-0.89097"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.29463"
                        y3="0.02551"
                        z3="1.24359"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.03165"
                        y3="0.83408"
                        z3="0.37226"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.34947"
                        y3="-1.13075"
                        z3="-1.58884"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3944"
                        y3="2.41409"
                        z3="0.87955"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.59928"
                        y3="1.43508"
                        z3="-1.49256"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.35742"
                        y3="1.34585"
                        z3="-1.38126"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.97816"
                        y3="0.42411"
                        z3="2.09365"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.15889"
                        y3="1.31505"
                        z3="0.82118"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.47748"
                        y3="-0.82497"
                        z3="-0.29846"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.45964"
                        y3="-1.68095"
                        z3="0.85063"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.39177"
                        y3="0.26057"
                        z3="2.24162"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.48103"
                        y3="1.06375"
                        z3="1.10928"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.46938"
                        y3="-1.85681"
                        z3="1.73823"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.03479"
                        y3="-2.68637"
                        z3="0.39198"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.8783"
                        y3="0.88745"
                        z3="-2.27524"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.46405"
                        y3="-1.09661"
                        z3="1.53659"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.0988"
                        y3="1.77505"
                        z3="-1.5718"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.69801"
                        y3="-0.23053"
                        z3="2.22162"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.00687"
                        y3="1.21279"
                        z3="0.67537"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C14H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H17NO/c15-14(9-10-6-7-12(14)8-10)13(16)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;s12;s13;s14;s15;s16;/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-11934.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=000290068.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">10 5 27 28 5 6 8 17 6 7 9 18 7 10 19 20 21 22 9 23 24 25 26 11 12 13 14 29 15 30 16 31 16 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2123 1.4831 1.0174 1.0189 1.5788 1.5539 1.5516 1.098 1.5557 1.5523 1.5553 1.0956 1.5613 1.5531 1.0965 1.0965 1.1003 1.102 1.5535 1.1021 1.097 1.0984 1.1001 1.4941 1.4035 1.4012 1.3968 1.0913 1.3979 1.0942 1.3993 1.0884 1.3987 1.0885 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 5 27 5 5 5 6 6 8 6 6 6 7 7 9 2 2 2 3 3 7 3 3 3 4 4 19 4 4 4 5 5 21 3 3 3 9 9 23 4 4 4 8 8 25 1 1 5 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">27 28 28 6 8 17 8 17 17 7 9 18 9 18 18 3 7 10 7 10 10 4 19 20 19 20 20 5 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 5 11 11 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.9367 110.7913 107.2878 101.0191 109.2827 113.1627 101.3196 115.9612 114.6735 101.5352 101.7701 115.9335 108.3794 113.8292 114.0165 115.8705 111.9681 104.4444 102.5985 109.1753 113.0559 93.8717 114.0333 113.5933 114.222 113.8922 107.0928 103.6331 112.4864 111.0032 112.1586 111.9546 105.7695 103.4117 110.3171 113.3687 111.253 112.4938 106.1115 103.3093 112.1166 111.0848 112.2226 111.4459 106.7625 119.9066 121.369 118.7231 118.6158 121.2854 120.071 119.9223 119.6688 120.4063 119.7827 119.887 120.3275 119.9685 119.9535 120.076 120.1308 119.8382 120.0308 120.1149 119.9213 119.9632</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">27 27 27 28 28 28 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 2 2 2 3 3 3 10 10 10 2 2 3 3 7 7 3 3 3 23 23 23 24 24 24 1 1 5 5 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">3 7 10 3 7 10 2 7 10 2 7 10 2 7 10 4 19 20 4 19 20 4 19 20 9 23 24 9 23 24 9 23 24 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 8 25 26 8 25 26 8 25 26 4 21 22 4 21 22 4 21 22 1 11 1 11 1 11 4 25 26 4 25 26 4 25 26 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">69.7815 -47.4125 -170.0947 -49.271 -166.465 70.8528 -158.2142 -35.9111 84.2601 -51.9552 70.3478 -169.481 77.1474 -160.5496 -40.3784 56.3605 -62.3525 174.5591 -56.1025 -174.8155 62.0962 179.0794 60.3664 -62.722 -69.382 171.5624 52.724 36.6722 -82.3834 158.7782 162.3523 43.2967 -75.5417 -56.5989 61.9594 -174.551 55.1935 173.7518 -62.7586 179.5001 -61.9417 61.5479 35.6235 156.9851 -84.7215 -71.0664 50.2952 168.5886 160.9389 -77.6995 40.5939 -34.1498 -155.1907 85.4464 72.3777 -48.6632 -168.0261 -159.7341 79.2249 -40.138 125.0931 3.5116 -115.2097 0.1849 -121.3966 119.8821 -117.2608 121.1577 2.4364 -96.8066 83.6027 27.7086 -151.8821 141.2237 -38.367 -1.5012 119.4678 -120.8486 116.9064 -122.1245 -2.441 -124.1905 -3.2214 116.4622 -41.8508 136.2352 137.7337 -44.1804 179.2796 -0.1359 1.1697 -178.2458 -178.7033 0.6829 -0.6449 178.7413 -0.8455 179.6726 178.5656 -0.9163 -0.2021 179.6491 -179.5854 0.2657 -0.0001 -179.7168 179.4811 -0.2355 0.5263 -179.7571 -179.3245 0.3921</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7967 LenP2D= 26960.</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= 194 RedAO= T EigKep= 8.99D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 10 out of a maximum of 198</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="93">0.00163 0.00297 0.00499 0.00756 0.01041 0.01546 0.01732 0.02033 0.02081 0.02096 0.02103 0.02105 0.02111 0.02117 0.02132 0.02235 0.02343 0.02636 0.02817 0.03283 0.03857 0.04173 0.04441 0.04544 0.04777 0.05095 0.05195 0.05307 0.05473 0.05620 0.05804 0.06057 0.06741 0.06821 0.06862 0.06959 0.07334 0.07597 0.07811 0.09024 0.09909 0.10666 0.11357 0.13231 0.15478 0.15902 0.15963 0.16000 0.16000 0.16011 0.16106 0.17382 0.22001 0.22021 0.22531 0.23039 0.23374 0.24010 0.24499 0.25196 0.25607 0.25757 0.26667 0.27042 0.27402 0.29123 0.31005 0.33451 0.33524 0.33668 0.33693 0.33775 0.33877 0.33973 0.34056 0.34103 0.34171 0.34298 0.34639 0.34924 0.34981 0.35002 0.35229 0.39284 0.41623 0.42138 0.43936 0.44704 0.45394 0.45810 0.45900 0.48408 0.80498</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.73025329D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00083246 0.00000114 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000112 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">2.39412 2.79823 1.93729 1.93865 2.98437 2.93883 2.93966 2.07930 2.94187 2.93768 2.94535 2.08393 2.99994 2.95792 2.08481 2.08800 2.09114 2.08655 2.97667 2.08789 2.08912 2.09041 2.08857 2.84807 2.69001 2.68743 2.66217 2.06955 2.66678 2.06649 2.67623 2.07060 2.67379 2.07077 2.07146 1.98550 1.99302 1.95432 1.77362 1.90786 1.96301 1.76702 2.02406 2.00545 1.76826 1.77595 2.02985 1.89744 1.97901 1.99011 2.03653 1.93150 1.85789 1.77457 1.91948 1.94518 1.64714 1.97850 1.97208 1.98494 1.97445 1.89903 1.81471 1.96687 1.93735 1.93199 1.94625 1.86831 1.80556 1.91436 1.96908 1.93875 1.97276 1.86426 1.79445 1.95037 1.93673 1.96885 1.94161 1.87293 2.09241 2.08649 2.10405 2.04832 2.15723 2.07763 2.10562 2.06228 2.11529 2.09771 2.06749 2.11653 2.09376 2.09423 2.09519 2.10079 2.08941 2.09294 2.09081 2.09558 2.09678 1.21182 -0.80531 -2.92167 -1.06130 -3.07842 1.08841 -2.72507 -0.62233 1.44054 -0.86737 1.23537 -2.98494 1.38219 -2.79825 -0.73538 0.98835 -1.07474 3.03756 -0.97780 -3.04089 1.07141 3.12274 1.05965 -1.11124 -1.23490 2.97868 0.90285 0.62728 -1.44232 2.76503 2.82238 0.75278 -1.32305 -0.98312 1.07471 -3.03038 0.97301 3.03083 -1.07425 -3.13686 -1.07903 1.09907 0.61773 2.71074 -1.47702 -1.24430 0.84872 2.94414 2.80587 -1.38430 0.71112 -0.60480 -2.72095 1.47252 1.25195 -0.86421 -2.95392 -2.80451 1.36252 -0.72719 2.17676 0.06027 -2.01771 0.00182 -2.11466 2.09054 -2.04252 2.12419 0.04620 -2.02913 1.13626 0.19215 -2.92566 2.14646 -0.97134 -0.01365 2.08985 -2.08756 2.03898 -2.14071 -0.03494 -2.14894 -0.04544 2.06033 -0.26375 2.88140 2.85413 -0.28390 -3.12916 0.01275 0.00904 -3.13224 3.13380 -0.06506 -0.00418 3.08016 -0.00619 3.13542 3.13508 -0.00649 -0.00350 3.12805 -3.08620 0.04535 -0.00158 -3.13742 3.13999 0.00415 0.00643 -3.14092 -3.12510 0.01073</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="213">0.00020 0.00058 0.00012 0.00014 -0.00012 -0.00003 0.00008 -0.00001 0.00017 -0.00009 0.00000 -0.00003 0.00011 -0.00035 0.00003 -0.00005 -0.00007 0.00004 -0.00005 0.00000 -0.00007 0.00000 -0.00005 -0.00005 -0.00001 0.00010 0.00007 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00030 -0.00035 -0.00038 -0.00035 0.00045 -0.00002 0.00000 -0.00005 -0.00003 -0.00010 0.00031 -0.00006 -0.00009 0.00001 -0.00005 0.00009 -0.00011 -0.00006 0.00009 -0.00003 0.00003 -0.00005 -0.00011 -0.00004 -0.00005 0.00016 0.00008 -0.00012 0.00038 -0.00038 0.00014 -0.00014 0.00011 0.00010 -0.00025 0.00037 -0.00022 0.00010 -0.00011 -0.00009 -0.00006 0.00017 -0.00004 0.00002 0.00000 -0.00040 0.00015 0.00025 0.00015 -0.00020 0.00005 -0.00009 0.00009 0.00000 0.00002 -0.00016 0.00013 0.00002 0.00002 -0.00004 -0.00006 0.00007 -0.00001 0.00006 -0.00001 -0.00004 -0.00246 -0.00256 -0.00249 -0.00130 -0.00139 -0.00133 -0.00056 -0.00058 -0.00051 -0.00057 -0.00059 -0.00052 -0.00026 -0.00028 -0.00021 0.00046 0.00059 0.00060 0.00010 0.00022 0.00023 0.00016 0.00029 0.00030 0.00064 0.00096 0.00103 0.00039 0.00070 0.00077 0.00031 0.00062 0.00069 -0.00028 -0.00045 -0.00026 -0.00032 -0.00049 -0.00030 -0.00019 -0.00036 -0.00017 -0.00020 0.00010 0.00023 -0.00047 -0.00017 -0.00004 -0.00033 -0.00003 0.00010 0.00054 0.00067 0.00060 0.00052 0.00066 0.00058 0.00042 0.00056 0.00048 0.00055 0.00010 -0.00004 0.00045 -0.00001 -0.00015 0.00042 -0.00003 -0.00017 0.00012 0.00045 0.00017 0.00050 0.00028 0.00061 -0.00054 -0.00069 -0.00071 -0.00089 -0.00104 -0.00105 -0.00111 -0.00126 -0.00127 0.00066 0.00042 0.00032 0.00008 0.00007 -0.00025 0.00029 -0.00002 0.00018 -0.00013 -0.00006 -0.00037 -0.00039 -0.00029 -0.00007 0.00003 -0.00007 -0.00023 0.00026 0.00010 0.00026 0.00036 0.00016 0.00027 -0.00003 -0.00013 0.00014 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="213">0.00015 0.00070 0.00013 0.00014 0.00004 0.00001 0.00007 -0.00003 0.00017 -0.00010 -0.00007 -0.00003 0.00034 -0.00024 -0.00005 -0.00008 -0.00013 0.00000 0.00003 -0.00001 -0.00014 -0.00002 -0.00008 0.00001 -0.00002 0.00012 0.00005 -0.00007 -0.00005 -0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00002 -0.00053 -0.00047 -0.00069 -0.00023 0.00064 -0.00004 -0.00031 -0.00004 -0.00003 -0.00013 0.00026 0.00000 -0.00012 0.00012 -0.00011 0.00012 -0.00020 0.00020 -0.00003 0.00011 -0.00023 0.00005 -0.00017 -0.00001 -0.00008 0.00012 0.00008 0.00000 0.00049 -0.00049 0.00005 -0.00015 0.00009 0.00014 -0.00027 0.00041 -0.00028 0.00018 -0.00019 -0.00008 -0.00015 0.00016 -0.00001 0.00010 -0.00001 -0.00039 -0.00001 0.00038 0.00010 -0.00014 0.00004 -0.00009 0.00007 0.00002 0.00001 -0.00024 0.00023 0.00002 0.00004 -0.00006 -0.00005 0.00006 -0.00001 0.00006 -0.00001 -0.00005 -0.00420 -0.00409 -0.00382 -0.00223 -0.00212 -0.00185 -0.00012 -0.00032 -0.00056 -0.00036 -0.00056 -0.00080 0.00009 -0.00011 -0.00034 0.00033 0.00045 0.00049 -0.00019 -0.00007 -0.00003 0.00010 0.00022 0.00026 0.00105 0.00142 0.00158 0.00086 0.00123 0.00139 0.00057 0.00095 0.00111 -0.00020 -0.00040 -0.00026 -0.00030 -0.00049 -0.00035 -0.00025 -0.00045 -0.00031 -0.00012 0.00020 0.00030 -0.00031 0.00001 0.00012 -0.00015 0.00017 0.00028 0.00093 0.00106 0.00107 0.00085 0.00098 0.00100 0.00082 0.00095 0.00096 0.00027 -0.00034 -0.00039 0.00025 -0.00036 -0.00041 0.00024 -0.00037 -0.00041 -0.00166 -0.00098 -0.00131 -0.00063 -0.00141 -0.00073 -0.00108 -0.00132 -0.00127 -0.00145 -0.00168 -0.00164 -0.00178 -0.00201 -0.00196 0.00147 0.00158 0.00079 0.00089 0.00011 -0.00001 0.00001 -0.00011 -0.00004 -0.00006 0.00007 0.00005 -0.00013 -0.00018 -0.00001 -0.00006 -0.00002 -0.00008 0.00001 -0.00005 0.00017 0.00020 0.00023 0.00026 -0.00009 -0.00012 -0.00004 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="213">2.39427 2.79893 1.93742 1.93879 2.98441 2.93884 2.93973 2.07927 2.94204 2.93758 2.94528 2.08390 3.00028 2.95768 2.08476 2.08792 2.09101 2.08655 2.97670 2.08788 2.08898 2.09039 2.08849 2.84807 2.68999 2.68755 2.66222 2.06947 2.66674 2.06648 2.67623 2.07057 2.67374 2.07075 2.07143 1.98497 1.99255 1.95363 1.77338 1.90851 1.96297 1.76671 2.02402 2.00542 1.76813 1.77620 2.02985 1.89732 1.97913 1.99000 2.03665 1.93130 1.85809 1.77453 1.91959 1.94495 1.64719 1.97833 1.97207 1.98486 1.97457 1.89911 1.81471 1.96736 1.93686 1.93204 1.94610 1.86839 1.80570 1.91409 1.96949 1.93848 1.97294 1.86406 1.79437 1.95022 1.93689 1.96884 1.94171 1.87291 2.09202 2.08648 2.10443 2.04842 2.15708 2.07768 2.10554 2.06235 2.11530 2.09772 2.06725 2.11676 2.09378 2.09426 2.09514 2.10074 2.08947 2.09293 2.09087 2.09557 2.09673 1.20762 -0.80940 -2.92549 -1.06353 -3.08054 1.08655 -2.72519 -0.62265 1.43999 -0.86772 1.23481 -2.98573 1.38229 -2.79836 -0.73572 0.98867 -1.07430 3.03804 -0.97799 -3.04096 1.07138 3.12284 1.05987 -1.11098 -1.23385 2.98010 0.90443 0.62814 -1.44109 2.76643 2.82295 0.75372 -1.32195 -0.98332 1.07431 -3.03064 0.97271 3.03034 -1.07461 -3.13711 -1.07948 1.09876 0.61761 2.71095 -1.47672 -1.24461 0.84873 2.94425 2.80572 -1.38413 0.71139 -0.60387 -2.71989 1.47360 1.25280 -0.86322 -2.95292 -2.80369 1.36347 -0.72623 2.17702 0.05993 -2.01810 0.00207 -2.11503 2.09013 -2.04228 2.12382 0.04579 -2.03079 1.13528 0.19084 -2.92628 2.14505 -0.97207 -0.01473 2.08853 -2.08883 2.03753 -2.14240 -0.03657 -2.15072 -0.04745 2.05837 -0.26228 2.88298 2.85491 -0.28301 -3.12905 0.01274 0.00905 -3.13235 3.13376 -0.06512 -0.00411 3.08021 -0.00632 3.13524 3.13507 -0.00656 -0.00353 3.12796 -3.08619 0.04530 -0.00141 -3.13722 3.14022 0.00441 0.00633 -3.14105 -3.12514 0.01067</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">0.000203 0.000025 0.005189 0.000832</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.756497e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">10 5 27 28 5 6 8 17 6 7 9 18 7 10 19 20 21 22 9 23 24 25 26 11 12 13 14 29 15 30 16 31 16 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2669 1.4808 1.0252 1.0259 1.5793 1.5552 1.5556 1.1003 1.5568 1.5546 1.5586 1.1028 1.5875 1.5653 1.1032 1.1049 1.1066 1.1042 1.5752 1.1049 1.1055 1.1062 1.1052 1.5071 1.4235 1.4221 1.4088 1.0952 1.4112 1.0935 1.4162 1.0957 1.4149 1.0958 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 5 27 5 5 5 6 6 8 6 6 6 7 7 9 2 2 2 3 3 7 3 3 3 4 4 19 4 4 4 5 5 21 3 3 3 9 9 23 4 4 4 8 8 25 1 1 5 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">27 28 28 6 8 17 8 17 17 7 9 18 9 18 18 3 7 10 7 10 10 4 19 20 19 20 20 5 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 5 11 11 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">113.7608 114.1918 111.9745 101.6208 109.3125 112.472 101.243 115.97 114.904 101.3139 101.7542 116.3019 108.7155 113.389 114.0249 116.6848 110.6668 106.4493 101.6753 109.9783 111.4505 94.374 113.3598 112.9916 113.7284 113.1274 108.8065 103.9754 112.6933 111.0019 110.695 111.5117 107.0462 103.4512 109.6847 112.8199 111.0824 113.0311 106.814 102.8143 111.748 110.9665 112.8068 111.2461 107.3109 119.8861 119.547 120.553 117.3601 123.5999 119.0397 120.6432 118.1597 121.1971 120.1901 118.4582 121.2681 119.9638 119.9904 120.0458 120.3662 119.7145 119.9168 119.7945 120.0677 120.1369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">27 27 27 28 28 28 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 2 2 2 3 3 3 10 10 10 2 2 3 3 7 7 3 3 3 23 23 23 24 24 24 1 1 5 5 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">3 7 10 3 7 10 2 7 10 2 7 10 2 7 10 4 19 20 4 19 20 4 19 20 9 23 24 9 23 24 9 23 24 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 8 25 26 8 25 26 8 25 26 4 21 22 4 21 22 4 21 22 1 11 1 11 1 11 4 25 26 4 25 26 4 25 26 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">69.4319 -46.1407 -167.3992 -60.8078 -176.3805 62.3611 -156.1349 -35.6568 82.5371 -49.6964 70.7818 -171.0244 79.1939 -160.328 -42.1341 56.628 -61.5783 174.0391 -56.0236 -174.23 61.3874 178.9197 60.7133 -63.6693 -70.7545 170.6659 51.7295 35.9408 -82.6388 158.4248 161.7106 43.131 -75.8054 -56.3288 61.5761 -173.6281 55.7491 173.654 -61.5502 -179.7288 -61.8238 62.9719 35.3933 155.3142 -84.6271 -71.2929 48.628 168.6867 160.7644 -79.3147 40.744 -34.6522 -155.899 84.3694 71.7313 -49.5155 -169.2471 -160.6865 78.0667 -41.6649 124.7189 3.4534 -115.6063 0.1042 -121.1613 119.7789 -117.0276 121.7069 2.6472 -116.2604 65.1027 11.0091 -167.6278 122.9832 -55.6537 -0.7819 119.7397 -119.6082 116.8247 -122.6537 -2.0017 -123.1252 -2.6036 118.0485 -15.112 165.0922 163.5295 -16.2663 -179.2875 0.7304 0.5179 -179.4641 179.5533 -3.7275 -0.2392 176.4799 -0.3547 179.6465 179.6267 -0.372 -0.2007 179.2238 -176.826 2.5985 -0.0907 -179.761 179.9081 0.2378 0.3682 -179.9617 -179.0552</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.046455"
                                 y3="-1.090212"
                                 z3="-1.978595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.830156"
                                 y3="-1.856556"
                                 z3="0.946701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.340671"
                                 y3="-0.513327"
                                 z3="-0.680964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.351442"
                                 y3="1.35129"
                                 z3="0.616785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.993349"
                                 y3="-0.62671"
                                 z3="0.134108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.425794"
                                 y3="1.0224"
                                 z3="-0.901901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.021791"
                                 y3="0.658918"
                                 z3="1.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.539427"
                                 y3="-0.750362"
                                 z3="0.275168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.532411"
                                 y3="0.511357"
                                 z3="1.181492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.201773"
                                 y3="-0.656055"
                                 z3="-0.857395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.525513"
                                 y3="-0.134008"
                                 z3="-0.40199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.27306"
                                 y3="0.662716"
                                 z3="-1.282995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.040429"
                                 y3="-0.458262"
                                 z3="0.860156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.520992"
                                 y3="1.152717"
                                 z3="-0.890968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.294628"
                                 y3="0.025509"
                                 z3="1.243594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.031654"
                                 y3="0.834082"
                                 z3="0.372257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.349467"
                                 y3="-1.130752"
                                 z3="-1.588839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.394399"
                                 y3="2.414087"
                                 z3="0.879548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.599277"
                                 y3="1.435084"
                                 z3="-1.492557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.357418"
                                 y3="1.345852"
                                 z3="-1.381257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.978159"
                                 y3="0.424109"
                                 z3="2.093647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.158885"
                                 y3="1.315054"
                                 z3="0.821175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.477478"
                                 y3="-0.82497"
                                 z3="-0.298456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.459641"
                                 y3="-1.680949"
                                 z3="0.850626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.391766"
                                 y3="0.260568"
                                 z3="2.241622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.481034"
                                 y3="1.06375"
                                 z3="1.109281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.46938"
                                 y3="-1.856805"
                                 z3="1.738225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.034787"
                                 y3="-2.68637"
                                 z3="0.391982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.878296"
                                 y3="0.887448"
                                 z3="-2.275242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.464051"
                                 y3="-1.096613"
                                 z3="1.536591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.098802"
                                 y3="1.775052"
                                 z3="-1.571798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.698007"
                                 y3="-0.23053"
                                 z3="2.221625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.006873"
                                 y3="1.212787"
                                 z3="0.675373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NO/c15-14(9-10-6-7-12(14)8-10)13(16)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.148505 0.000000 2.777591 2.595229 0.000000 4.294978 3.565590 2.271798 0.000000 2.399904 1.483058 1.578757 2.447423 0.000000 3.425553 3.775153 1.553871 1.555668 2.417597 0.000000 3.631773 2.523816 2.450616 1.552292 1.561328 2.407386 0.000000 4.248941 3.002461 1.551577 2.438227 2.552979 2.401740 2.979721 0.000000 5.035817 3.600600 2.436999 1.555336 2.973053 2.413771 2.520158 1.553514 0.000000 1.212314 2.400176 2.552552 3.566728 1.553144 3.118221 2.597956 3.910009 4.411807 0.000000 2.363815 3.214859 3.894751 4.274903 2.621988 4.147290 3.022980 5.147043 5.339148 1.494060 0.000000 2.917942 4.576923 4.799170 5.046713 3.786849 4.727984 4.019702 6.181397 6.308732 2.492092 1.403483 0.000000 3.526159 3.194210 4.644580 4.756284 3.123993 5.024376 3.263542 5.618036 5.665683 2.523838 1.401175 2.429775 0.000000 4.276222 5.600468 6.097450 6.066155 4.959477 5.948224 4.952876 7.404802 7.379494 3.780211 2.424190 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.13245 0.85920 0.97390 0.84446 1.33365 0.97782 1.09415 0.40762 0.32135 0.20939 1.15939 0.83092 0.83876 0.82727 1.17310 0.92028 0.96963 0.52326 0.17880 0.20166 1.17436 0.81402 0.72155 0.61061 0.84276 0.86712 0.89537 0.01369 0.12812 0.16805 1.17437 0.81410 0.72506 0.57546 0.85018 0.90856 0.84441 -0.00192 0.20938 0.02820 1.17441 0.81386 0.72658 0.55358 0.87604 0.81427 0.85590 0.03069 -0.03915 -0.02597 1.17431 0.81415 0.72359 0.63695 0.92830 0.85732 0.87327 0.29872 0.10292 0.10576 1.17428 0.81411 0.72130 0.66159 0.89963 0.86827 0.89935 0.16515 0.16364 0.19329 1.17429 0.81418 0.72158 0.63164 0.89310 0.88854 0.87947 0.19516 0.14524 0.15413 1.17430 0.81422 0.72403 0.62322 0.89636 0.86074 0.90042 0.17897 0.12090 0.17925 1.17458 0.81357 0.79473 0.36178 0.93125 0.69543 0.85739 0.07640 0.19585 0.08979 1.17432 0.81382 0.75565 0.43428 0.88450 0.82903 0.91358 -0.03433 0.09904 -0.17776 1.17437 0.81397 0.75370 0.54361 0.88985 0.81383 0.91884 0.09193 0.18362 0.20593 1.17437 0.81396 0.75569 0.55412 0.90622 0.81990 0.89897 0.05703 0.23390 0.15555 1.17438 0.81411 0.75468 0.51942 0.89537 0.82197 0.90663 0.07449 0.21387 0.05930 1.17438 0.81408 0.75429 0.51688 0.89731 0.81127 0.91482 0.04245 0.15237 0.16562 1.17440 0.81412 0.75733 0.52242 0.90844 0.80892 0.89826 0.16620 0.16830 0.01642 0.51608 0.20005 0.52179 0.24188 0.51878 0.24165 0.51794 0.25860 0.51631 0.27705 0.51528 0.22544 0.51670 0.24806 0.51983 0.28715 0.51934 0.27765 0.51861 0.24719 0.50742 0.22343 0.50638 0.22081 0.51581 0.22438 0.50961 0.18469 0.51925 0.24742 0.51940 0.24750 0.51911 0.24832</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0582 1.0754 2.3190</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7666</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.3736 -93.8467 -96.6464</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0343 0.1446 -6.2056</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5820 -1.8911 -4.6908 -6.0343 0.1446 -6.2056</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.9346 -15.9234 12.0183 1.2731 14.8084 4.2187 -14.4268 7.0337 -0.6262 3.8440</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3486.9909 -604.5574 -723.2274 22.4831 -140.2822 89.6940 4.0079 -82.7864 -30.5390 -702.6612 -696.6869 -230.6321 -24.8051 -9.1637 19.8763</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.038138"
                                 y3="-0.396383"
                                 z3="-2.168554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.7076"
                                 y3="-1.708697"
                                 z3="0.87711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.384395"
                                 y3="-0.477005"
                                 z3="-0.690806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.564501"
                                 y3="1.335786"
                                 z3="0.684949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.009017"
                                 y3="-0.494375"
                                 z3="0.08514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.63867"
                                 y3="1.04961"
                                 z3="-0.843495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.159107"
                                 y3="0.769976"
                                 z3="1.03332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.529293"
                                 y3="-0.879324"
                                 z3="0.282456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.647419"
                                 y3="0.363559"
                                 z3="1.242928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.175689"
                                 y3="-0.316903"
                                 z3="-0.922347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.567106"
                                 y3="-0.021229"
                                 z3="-0.424372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.507783"
                                 y3="0.477771"
                                 z3="-1.369071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.977046"
                                 y3="-0.21016"
                                 z3="0.924219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.823492"
                                 y3="0.791445"
                                 z3="-0.975221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.297369"
                                 y3="0.099428"
                                 z3="1.314592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.222743"
                                 y3="0.603784"
                                 z3="0.370516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.346876"
                                 y3="-1.055155"
                                 z3="-1.626239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.702326"
                                 y3="2.385719"
                                 z3="0.992749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.860174"
                                 y3="1.566215"
                                 z3="-1.430169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.6266"
                                 y3="1.280959"
                                 z3="-1.280903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.069162"
                                 y3="0.47473"
                                 z3="2.095988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.371464"
                                 y3="1.518619"
                                 z3="0.837603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.464257"
                                 y3="-1.032645"
                                 z3="-0.285923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.323319"
                                 y3="-1.823206"
                                 z3="0.81988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.460309"
                                 y3="0.106081"
                                 z3="2.302349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.653273"
                                 y3="0.818233"
                                 z3="1.187691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.30146"
                                 y3="-1.819619"
                                 z3="1.705358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.657185"
                                 y3="-2.570404"
                                 z3="0.322704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.179279"
                                 y3="0.609296"
                                 z3="-2.405485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.264869"
                                 y3="-0.648581"
                                 z3="1.628787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.537176"
                                 y3="1.180351"
                                 z3="-1.710064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.60858"
                                 y3="-0.061178"
                                 z3="2.352926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.247211"
                                 y3="0.843601"
                                 z3="0.677983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NO/c15-14(9-10-6-7-12(14)8-10)13(16)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.383256 0.000000 2.774016 2.605201 0.000000 4.186335 3.571258 2.282838 0.000000 2.455880 1.480760 1.579260 2.475639 0.000000 3.257214 3.781240 1.555160 1.556772 2.429408 0.000000 3.587334 2.524299 2.455383 1.554553 1.587500 2.406187 0.000000 4.292884 3.000571 1.555600 2.449395 2.557130 2.404529 2.983583 0.000000 5.024205 3.615329 2.457865 1.558613 3.006275 2.416899 2.529981 1.575188 0.000000 1.266915 2.440355 2.575514 3.580980 1.565264 3.129567 2.605306 3.936338 4.446076 0.000000 2.399941 3.117001 3.986613 4.488013 2.668310 4.360150 3.191099 5.216245 5.488098 1.507131 0.000000 2.808029 4.490507 5.030412 5.539247 3.927808 5.204729 4.393512 6.404337 6.687457 2.503944 1.423492 0.000000 3.696064 3.074923 4.658506 4.803420 3.114707 5.100653 3.287557 5.583852 5.662626 2.581877 1.422127 2.452368 0.000000 4.212738 5.496602 6.342533 6.622608 5.111833 6.468658 5.372244 7.644388 7.804984 3.812834 2.460722 1.408758 2.832040 0.000000 4.848066 4.415935 6.052796 6.023832 4.517644 6.387233 4.515410 6.973275 6.950178 3.862915 2.456087 2.822877 1.411201 2.449274 0.000000 5.059873 5.469231 6.778554 6.833841 5.353383 6.982233 5.425057 7.893125 7.922011 4.347161 2.841636 2.446044 2.451989 1.416202 1.414911 0.000000 2.461373 3.062858 1.100318 3.332499 2.243471 2.264480 3.437318 2.252142 3.454892 2.720994 4.222883 5.097422 5.090693 6.473577 6.468311 7.063923 0.000000 4.983154 4.555936 3.336259 1.102768 3.462079 2.271790 2.234680 3.442223 2.246090 4.388021 5.101929 6.030231 5.351617 7.000065 6.428611 7.177677 4.338786 0.000000 2.777916 4.168575 2.235221 2.241183 2.695674 1.103233 2.682213 3.420483 3.433084 2.819353 3.908690 4.501943 4.839722 5.754242 6.023739 6.416434 2.673369 2.692831 0.000000 4.059368 4.702726 2.231978 2.235091 3.445232 1.104923 3.421294 2.668404 2.685475 4.139943 5.422539 6.187369 6.203777 7.472412 7.488255 8.049717 2.685960 2.691518 1.795526 0.000000 4.473050 2.526608 3.225192 2.229010 2.233001 3.381479 1.106582 3.342844 2.717992 3.359566 3.680775 4.980078 3.334891 5.785387 4.451744 5.567600 4.222331 2.745221 3.775026 4.312063 0.000000 3.579849 3.245015 3.220317 2.205934 2.241610 2.861168 1.104153 4.003774 3.497189 2.601142 2.778806 3.773968 2.917478 4.627393 3.962569 4.707635 4.073952 2.491756 2.713174 3.891075 1.777645 0.000000 4.851769 3.990259 2.190546 3.187652 3.516547 2.824790 3.989217 1.104862 2.225757 4.737765 6.117145 7.215532 6.605399 8.514060 8.005377 8.864129 2.506044 4.052729 3.852871 2.654132 4.412748 4.951991 0.000000 4.664652 2.618850 2.230697 3.251652 2.767965 3.389489 3.384370 1.105515 2.250767 4.188956 5.358315 6.639860 5.541360 7.818932 6.911929 7.939475 2.743509 4.258001 4.323388 3.760467 3.462685 4.458874 1.774690 0.000000 5.652672 3.591954 3.233660 2.220501 3.359374 3.385509 2.710483 2.248499 1.106200 4.878325 5.720674 7.016808 5.618191 8.016604 6.829489 7.937819 4.245233 2.736118 4.315566 3.774610 2.428182 3.698879 3.000626 2.436930 0.000000 5.834308 4.695762 3.217794 2.209882 4.027302 2.870170 3.497907 2.228112 1.105225 5.390702 6.480475 7.611417 6.714770 8.748397 7.984077 8.916133 4.092341 2.510221 3.900522 2.713324 3.713334 4.352814 2.373397 2.980145 1.781231 0.000000 4.316108 1.025168 2.952451 3.548674 2.113505 4.064143 2.679161 2.805717 3.237844 3.368227 3.999829 5.407443 3.734854 6.345731 4.998466 6.178309 3.574471 4.489444 4.648394 4.892608 2.338930 3.572356 3.819400 2.207260 2.953870 4.296615 0.000000 3.363920 1.025888 2.897029 4.362040 2.118990 4.288450 3.451817 3.333223 4.289108 2.705937 3.464663 4.708555 3.587721 5.750053 4.873432 5.821637 2.991557 5.403213 4.650953 5.120740 3.547831 4.131206 4.150774 2.813140 4.352019 5.310347 1.700147 0.000000 2.446316 4.947989 4.994727 5.708067 4.193630 5.083928 4.795417 6.482963 6.879078 2.659308 2.167285 1.095157 3.435016 2.186840 3.917788 3.447021 4.885049 6.207555 4.264284 5.951811 5.552814 4.225018 7.164153 6.826319 7.363551 7.722586 5.908824 5.059549 0.000000 4.022590 2.362096 4.327479 4.415044 2.752668 4.922768 2.870984 4.984961 5.030297 2.793672 2.168036 3.435208 1.093538 3.924422 2.188445 3.449737 4.879056 5.034894 4.901880 6.009649 2.632073 2.828483 6.052809 4.804741 4.832236 6.113143 2.821920 3.015550 4.323627 0.000000 4.861049 6.522863 7.189844 7.496270 6.065288 7.229163 6.335788 8.560392 8.739273 4.678123 3.452262 2.174472 3.927752 1.095712 3.442973 2.181768 7.238417 7.821029 6.415085 8.175667 6.812852 5.540737 9.378236 8.786885 9.011841 9.643260 7.399635 6.721733 2.523765 5.020051 0.000000 5.818479 4.849923 6.734461 6.545272 5.162626 7.104864 5.016276 7.476994 7.352688 4.751584 3.447114 3.918607 2.173776 3.442342 1.095803 2.179294 7.231127 6.903978 6.845983 8.206941 4.715346 4.542324 8.548565 7.314793 7.071048 8.389836 5.255468 5.349277 5.013473 2.522380 4.348744 0.000000 6.129865 6.481794 7.865049 7.827206 6.425109 8.033956 6.416588 8.952761 8.925472 5.443176 3.937803 3.439292 3.444565 2.182380 2.181960 1.096167 8.159955 8.103847 7.448584 9.097969 6.484086 5.661328 9.937908 8.976969 8.888386 9.913629 7.143762 6.829608 4.356017 4.357716 2.514025 2.511807 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2676731 0.3225649 0.3020938</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= 192 192 193 193 193 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7942 LenP2D= 26754.</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= 194 RedAO= T EigKep= 9.61D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33.</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">-672.422441367212</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.535922567891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113481200679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.677747421171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141824853280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.039482078588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.638265342582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.664014049656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.624531971067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739059224774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075045175118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739549368368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000490143594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739648917607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099549239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739660016042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011098436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739543409695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000116606348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739543350743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739543786439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000435696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739543897820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739543924125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739543925571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739543925605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.739543925622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-672.739543926</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.699228541449e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.785127876720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.332669980306e+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=182739262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133852 IEndB=      133852 NGot=   939524096 MDV=   760492175</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492175 LenY=   760454098</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.16325931e-01 4.23108505e-01 9.12376052e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007319928 -0.024776062 -0.071554996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304916 0.002118732 -0.000237862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000971546 0.001270426 -0.000750016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000378916 0.000206930 -0.000073702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003491279 -0.002073554 -0.002351689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000438648 -0.002642659 0.003049294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001086081 0.006328796 0.000982246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755153 -0.002525572 -0.005537051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001846483 0.006345212 0.002366011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004410415 0.021608309 0.059833477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007226253 -0.005042171 -0.002501874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000924185 0.001822288 -0.009654316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003305739 -0.004556177 0.013477049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004286833 0.005256338 -0.006685607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002678554 -0.002744564 0.007678697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010667007 0.004338133 0.003232979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001396040 -0.001721355 -0.000784587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000106337 0.004211639 0.001710872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005983303 0.001199946 -0.001056072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006058509 0.000569253 -0.000532638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908606 -0.002385640 0.003534099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000381475 0.000519863 -0.001601213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000903140 0.000125457 -0.002064500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001355785 -0.005381738 0.002092837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001665854 0.000233859 0.005018244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002749533 0.002006202 -0.000662250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003350456 0.002158008 0.012158816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003522625 -0.009345948 -0.007391202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001898847 0.000055456 -0.002431243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001958268 -0.000539169 -0.001809298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002603866 0.003072804 -0.002943155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001933850 -0.001402334 0.004298168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004274710 0.001689291 0.001190483</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071554996</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010703685</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">-672.749618109547</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749669843633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051734087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749669644123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000199510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749670099906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000455783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749670244391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749670263340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749670263979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749670264069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749670264057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-672.749670264</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">6.692438263623e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.759862572331e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.320565728448e+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=182739262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133852 IEndB=      133852 NGot=   939524096 MDV=   760492175</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492175 LenY=   760454098</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=  18915 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="194">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.692438263623D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2436.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T19:03:53.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.153985 -0.623078 -0.235664 -0.127797 0.219793 -0.515295 -0.560597 -0.497329 -0.472408 0.009224 0.307882 -0.389649 -0.369709 -0.234231 -0.243478 -0.234811 0.283875 0.236326 0.239572 0.223465 0.206636 0.259284 0.235239 0.193029 0.203007 0.234207 0.269155 0.272816 0.259809 0.305707 0.233330 0.233105 0.232567</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.13253 0.85914 0.97498 0.86881 1.33284 0.96251 1.07202 0.43241 0.35449 0.21793 1.15930 0.83108 0.82682 0.81150 1.18497 0.92309 0.97148 0.53174 0.19624 0.22488 1.17438 0.81402 0.72266 0.60826 0.84028 0.86322 0.89720 0.01125 0.12157 0.16770 1.17438 0.81411 0.72475 0.57721 0.84670 0.90220 0.84961 0.00403 0.19490 0.03612 1.17445 0.81384 0.72506 0.56652 0.87361 0.80541 0.85116 0.01468 -0.03606 -0.03598 1.17432 0.81415 0.72313 0.64192 0.92554 0.85738 0.86786 0.30030 0.11183 0.10091 1.17432 0.81411 0.72219 0.66814 0.89174 0.87062 0.88638 0.15649 0.18959 0.18666 1.17432 0.81419 0.72076 0.64169 0.89183 0.88405 0.87107 0.19257 0.14620 0.14583 1.17434 0.81423 0.72351 0.63206 0.89844 0.85058 0.89329 0.18948 0.11182 0.17871 1.17468 0.81359 0.79144 0.40874 0.92185 0.65647 0.86193 0.04649 0.21170 0.06435 1.17437 0.81383 0.75231 0.47623 0.88662 0.79775 0.91604 -0.05725 0.18864 -0.19432 1.17441 0.81399 0.75511 0.55693 0.90290 0.75500 0.94387 0.04795 0.20407 0.20280 1.17441 0.81393 0.75805 0.56720 0.92545 0.76066 0.91730 0.02349 0.21521 0.14497 1.17441 0.81414 0.75374 0.53574 0.91360 0.77893 0.91504 0.07674 0.23566 0.03805 1.17440 0.81410 0.75307 0.53442 0.90509 0.77559 0.92774 0.01161 0.21690 0.15000 1.17445 0.81413 0.75867 0.53421 0.92394 0.75945 0.90877 0.14889 0.21458 -0.01023 0.51508 0.21010 0.51846 0.25050 0.51540 0.23274 0.51497 0.26653 0.51414 0.28464 0.51479 0.22986 0.51553 0.25477 0.51592 0.29440 0.51626 0.28595 0.51636 0.25412 0.50053 0.22567 0.49977 0.22675 0.51102 0.21547 0.50851 0.19766 0.51576 0.25410 0.51599 0.25653 0.51576 0.25435</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.207669 -0.661118 -0.220548 -0.124002 0.247313 -0.517350 -0.560241 -0.482514 -0.466457 0.048757 0.245770 -0.357023 -0.300675 -0.236042 -0.262943 -0.226860 0.274819 0.231035 0.251859 0.218500 0.201224 0.255346 0.229698 0.189687 0.197792 0.229518 0.273801 0.273473 0.273512 0.293831 0.230146 0.227476 0.229885</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">1.39843877e-01 7.19048321e-03 1.06930646e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3554 0.0183 2.7179</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7411</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.5837 -93.2348 -97.3132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1874 1.3665 -3.3912</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1269 -1.5243 -5.6026 -4.1874 1.3665 -3.3912</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-63.2679 -32.5469 20.8225 4.1027 11.2541 -1.3880 -19.6758 -3.3131 -1.1918 2.7202</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3687.0260 -485.0760 -791.4575 8.4609 -142.7927 80.9456 14.8371 -99.2007 -12.5225 -769.9517 -746.7077 -215.5294 -14.7398 -22.2585 10.4499</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">-672.7496703</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.662E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.208E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.298665,-1.133243,-4.165422,-3.113235,1.0159567,-2.5212772</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1398439 0.0071905 1.0693065</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="0.03813757"
                        y3="-0.39638276"
                        z3="-2.16855443">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000061877 0.000006266 -0.000115429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000102636 -0.000108735 0.000139613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011789 -0.000088592 0.000019755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001344 0.000046233 0.000036320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002689 0.000214583 -0.000301968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000041398 0.000005026 -0.000033298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000038646 -0.000071292 0.000113775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001295 0.000001343 0.000000919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009509 0.000045840 0.000022422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000098642 -0.000090530 0.000287997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020125 0.000028068 -0.000133104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000048104 -0.000018699 -0.000029685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000037550 0.000009417 0.000038516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000037958 -0.000008312 0.000013189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000020229 -0.000007035 0.000020945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011984 -0.000003352 -0.000026587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008223 0.000002138 0.000023905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011523 -0.000005567 -0.000011473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005092 -0.000026201 0.000007520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000037976 -0.000001588 0.000003655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000012671 0.000035348 -0.000036188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000026793 0.000018694 -0.000019557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000108 0.000010776 0.000018450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000040242 0.000050974 -0.000031752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004734 0.000022905 -0.000014809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000030299 0.000001880 0.000015196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000019402 -0.000021800 -0.000008571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016984 -0.000014441 0.000007720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009788 -0.000018005 0.000022368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009137 0.000003642 -0.000011605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006443 -0.000013064 0.000007158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007748 0.000009574 -0.000017172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000008917 -0.000015494 -0.000008224</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.70759958"
                        y3="-1.7086974"
                        z3="0.87711026"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.38439524"
                        y3="-0.47700489"
                        z3="-0.69080613"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.56450115"
                        y3="1.33578573"
                        z3="0.68494919"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.00901662"
                        y3="-0.49437465"
                        z3="0.08514008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.6386698"
                        y3="1.04961007"
                        z3="-0.84349497"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.15910748"
                        y3="0.76997627"
                        z3="1.03332016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.52929289"
                        y3="-0.87932386"
                        z3="0.28245623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.64741862"
                        y3="0.36355938"
                        z3="1.24292759"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.17568859"
                        y3="-0.31690336"
                        z3="-0.92234662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.56710615"
                        y3="-0.02122903"
                        z3="-0.42437225"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50778287"
                        y3="0.47777077"
                        z3="-1.36907083"/>
                  <atom elementType="C"
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                        x3="-1.97704583"
                        y3="-0.21016017"
                        z3="0.92421926"/>
                  <atom elementType="C"
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                        x3="-3.82349223"
                        y3="0.79144519"
                        z3="-0.97522146"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.29736883"
                        y3="0.09942754"
                        z3="1.31459225"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.22274339"
                        y3="0.60378396"
                        z3="0.37051586"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.34687552"
                        y3="-1.05515549"
                        z3="-1.626239"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.70232552"
                        y3="2.38571932"
                        z3="0.99274867"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.86017394"
                        y3="1.56621485"
                        z3="-1.43016902"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.62660025"
                        y3="1.28095893"
                        z3="-1.28090266"/>
                  <atom elementType="H"
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                        x3="1.06916201"
                        y3="0.47473045"
                        z3="2.0959882"/>
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                        x3="0.37146361"
                        y3="1.51861908"
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                        y3="-1.03264482"
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                        x3="3.32331858"
                        y3="-1.82320626"
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                        x3="3.46030886"
                        y3="0.10608124"
                        z3="2.30234859"/>
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                        x3="4.65327292"
                        y3="0.81823341"
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                        y3="-1.81961913"
                        z3="1.70535837"/>
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                        y3="-2.57040382"
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                        id="a29"
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                        y3="0.60929606"
                        z3="-2.40548501"/>
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                        id="a30"
                        x3="-1.26486874"
                        y3="-0.64858123"
                        z3="1.62878681"/>
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                        id="a31"
                        x3="-4.53717561"
                        y3="1.18035083"
                        z3="-1.71006443"/>
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                        id="a32"
                        x3="-3.60857994"
                        y3="-0.06117807"
                        z3="2.3529261"/>
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                        id="a33"
                        x3="-5.24721132"
                        y3="0.84360086"
                        z3="0.67798297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H17NO/c15-14(9-10-6-7-12(14)8-10)13(16)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H17NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.03814"
                        y3="-0.39638"
                        z3="-2.16855"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.7076"
                        y3="-1.7087"
                        z3="0.87711"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.3844"
                        y3="-0.47701"
                        z3="-0.69081"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.5645"
                        y3="1.33579"
                        z3="0.68495"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.00902"
                        y3="-0.49438"
                        z3="0.08514"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.63867"
                        y3="1.04961"
                        z3="-0.8435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.15911"
                        y3="0.76998"
                        z3="1.03332"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.52929"
                        y3="-0.87932"
                        z3="0.28246"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.64742"
                        y3="0.36356"
                        z3="1.24293"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.17569"
                        y3="-0.3169"
                        z3="-0.92235"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.56711"
                        y3="-0.02123"
                        z3="-0.42437"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50778"
                        y3="0.47777"
                        z3="-1.36907"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.97705"
                        y3="-0.21016"
                        z3="0.92422"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.82349"
                        y3="0.79145"
                        z3="-0.97522"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.29737"
                        y3="0.09943"
                        z3="1.31459"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.22274"
                        y3="0.60378"
                        z3="0.37052"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.34688"
                        y3="-1.05516"
                        z3="-1.62624"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.70233"
                        y3="2.38572"
                        z3="0.99275"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.86017"
                        y3="1.56622"
                        z3="-1.43017"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.6266"
                        y3="1.28096"
                        z3="-1.2809"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.06916"
                        y3="0.47473"
                        z3="2.09599"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.37146"
                        y3="1.51862"
                        z3="0.8376"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.46426"
                        y3="-1.03265"
                        z3="-0.28592"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.32332"
                        y3="-1.82321"
                        z3="0.81988"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.46031"
                        y3="0.10608"
                        z3="2.30235"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.65327"
                        y3="0.81823"
                        z3="1.18769"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.30146"
                        y3="-1.81962"
                        z3="1.70536"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.65719"
                        y3="-2.5704"
                        z3="0.3227"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.17928"
                        y3="0.6093"
                        z3="-2.40549"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.26487"
                        y3="-0.64858"
                        z3="1.62879"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.53718"
                        y3="1.18035"
                        z3="-1.71006"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.60858"
                        y3="-0.06118"
                        z3="2.35293"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.24721"
                        y3="0.8436"
                        z3="0.67798"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C14H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H17NO/c15-14(9-10-6-7-12(14)8-10)13(16)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;s12;s13;s14;s15;s16;/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-12589.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=000290068-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">000290068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000446 0.000106 0.045304 0.014062</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.846956e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1097.3033801637</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="0.038138"
                                 y3="-0.396383"
                                 z3="-2.168554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.7076"
                                 y3="-1.708697"
                                 z3="0.87711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.384395"
                                 y3="-0.477005"
                                 z3="-0.690806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.564501"
                                 y3="1.335786"
                                 z3="0.684949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.009017"
                                 y3="-0.494375"
                                 z3="0.08514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.63867"
                                 y3="1.04961"
                                 z3="-0.843495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.159107"
                                 y3="0.769976"
                                 z3="1.03332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.529293"
                                 y3="-0.879324"
                                 z3="0.282456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.647419"
                                 y3="0.363559"
                                 z3="1.242928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.175689"
                                 y3="-0.316903"
                                 z3="-0.922347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.567106"
                                 y3="-0.021229"
                                 z3="-0.424372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.507783"
                                 y3="0.477771"
                                 z3="-1.369071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.977046"
                                 y3="-0.21016"
                                 z3="0.924219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.823492"
                                 y3="0.791445"
                                 z3="-0.975221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.297369"
                                 y3="0.099428"
                                 z3="1.314592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.222743"
                                 y3="0.603784"
                                 z3="0.370516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.346876"
                                 y3="-1.055155"
                                 z3="-1.626239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.702326"
                                 y3="2.385719"
                                 z3="0.992749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.860174"
                                 y3="1.566215"
                                 z3="-1.430169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.6266"
                                 y3="1.280959"
                                 z3="-1.280903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.069162"
                                 y3="0.47473"
                                 z3="2.095988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.371464"
                                 y3="1.518619"
                                 z3="0.837603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.464257"
                                 y3="-1.032645"
                                 z3="-0.285923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.323319"
                                 y3="-1.823206"
                                 z3="0.81988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.460309"
                                 y3="0.106081"
                                 z3="2.302349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.653273"
                                 y3="0.818233"
                                 z3="1.187691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.30146"
                                 y3="-1.819619"
                                 z3="1.705358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.657185"
                                 y3="-2.570404"
                                 z3="0.322704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.179279"
                                 y3="0.609296"
                                 z3="-2.405485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.264869"
                                 y3="-0.648581"
                                 z3="1.628787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.537176"
                                 y3="1.180351"
                                 z3="-1.710064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.60858"
                                 y3="-0.061178"
                                 z3="2.352926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.247211"
                                 y3="0.843601"
                                 z3="0.677983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NO/c15-14(9-10-6-7-12(14)8-10)13(16)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.383255 0.000000 2.774015 2.605200 0.000000 4.186335 3.571258 2.282838 0.000000 2.455880 1.480759 1.579259 2.475639 0.000000 3.257214 3.781239 1.555160 1.556772 2.429408 0.000000 3.587334 2.524298 2.455382 1.554553 1.587500 2.406187 0.000000 4.292883 3.000571 1.555600 2.449395 2.557129 2.404529 2.983583 0.000000 5.024204 3.615329 2.457866 1.558614 3.006275 2.416899 2.529982 1.575188 0.000000 1.266914 2.440356 2.575514 3.580981 1.565265 3.129567 2.605306 3.936338 4.446077 0.000000 2.399942 3.117000 3.986612 4.488013 2.668310 4.360150 3.191098 5.216245 5.488098 1.507131 0.000000 2.808030 4.490508 5.030412 5.539247 3.927809 5.204729 4.393512 6.404337 6.687458 2.503943 1.423492 0.000000 3.696064 3.074924 4.658506 4.803420 3.114708 5.100654 3.287556 5.583853 5.662626 2.581877 1.422126 2.452368 0.000000 4.212738 5.496602 6.342532 6.622607 5.111834 6.468658 5.372243 7.644388 7.804984 3.812833 2.460722 1.408758 2.832039 0.000000 4.848066 4.415935 6.052796 6.023832 4.517645 6.387233 4.515410 6.973276 6.950179 3.862915 2.456087 2.822877 1.411201 2.449273 0.000000 5.059873 5.469231 6.778553 6.833841 5.353383 6.982233 5.425057 7.893125 7.922011 4.347161 2.841636 2.446044 2.451988 1.416201 1.414910 0.000000 2.461373 3.062858 1.100318 3.332499 2.243470 2.264480 3.437318 2.252142 3.454892 2.720995 4.222883 5.097422 5.090693 6.473577 6.468311 7.063923 0.000000 4.983154 4.555935 3.336259 1.102767 3.462079 2.271790 2.234680 3.442223 2.246090 4.388021 5.101929 6.030232 5.351617 7.000065 6.428612 7.177677 4.338785 0.000000 2.777916 4.168574 2.235221 2.241182 2.695674 1.103233 2.682214 3.420483 3.433085 2.819354 3.908690 4.501943 4.839722 5.754242 6.023739 6.416434 2.673369 2.692831 0.000000 4.059367 4.702725 2.231978 2.235092 3.445232 1.104923 3.421294 2.668405 2.685476 4.139943 5.422538 6.187369 6.203777 7.472412 7.488255 8.049717 2.685960 2.691518 1.795526 0.000000 4.473049 2.526607 3.225191 2.229010 2.233001 3.381479 1.106582 3.342844 2.717992 3.359566 3.680774 4.980078 3.334891 5.785386 4.451744 5.567600 4.222331 2.745221 3.775026 4.312063 0.000000 3.579849 3.245014 3.220317 2.205933 2.241611 2.861168 1.104153 4.003774 3.497189 2.601142 2.778807 3.773968 2.917478 4.627393 3.962570 4.707635 4.073952 2.491756 2.713174 3.891074 1.777644 0.000000 4.851769 3.990259 2.190546 3.187653 3.516547 2.824790 3.989218 1.104862 2.225757 4.737765 6.117146 7.215532 6.605400 8.514060 8.005378 8.864129 2.506044 4.052729 3.852872 2.654132 4.412749 4.951991 0.000000 4.664652 2.618850 2.230697 3.251652 2.767965 3.389489 3.384370 1.105515 2.250767 4.188957 5.358315 6.639861 5.541360 7.818932 6.911930 7.939475 2.743509 4.258000 4.323389 3.760467 3.462685 4.458874 1.774691 0.000000 5.652672 3.591954 3.233660 2.220502 3.359374 3.385509 2.710484 2.248499 1.106200 4.878326 5.720675 7.016808 5.618192 8.016604 6.829489 7.937819 4.245233 2.736118 4.315566 3.774611 2.428183 3.698879 3.000627 2.436930 0.000000 5.834307 4.695761 3.217794 2.209882 4.027302 2.870170 3.497907 2.228112 1.105225 5.390702 6.480475 7.611417 6.714770 8.748397 7.984077 8.916133 4.092341 2.510221 3.900522 2.713324 3.713334 4.352814 2.373397 2.980145 1.781232 0.000000 4.316107 1.025167 2.952450 3.548674 2.113504 4.064143 2.679161 2.805716 3.237844 3.368228 3.999828 5.407444 3.734854 6.345730 4.998467 6.178309 3.574470 4.489444 4.648394 4.892608 2.338930 3.572356 3.819400 2.207260 2.953870 4.296614 0.000000 3.363919 1.025888 2.897029 4.362040 2.118990 4.288450 3.451817 3.333223 4.289108 2.705938 3.464662 4.708556 3.587721 5.750053 4.873432 5.821637 2.991557 5.403214 4.650953 5.120740 3.547831 4.131206 4.150774 2.813140 4.352019 5.310347 1.700147 0.000000 2.446317 4.947989 4.994727 5.708066 4.193630 5.083928 4.795416 6.482963 6.879078 2.659307 2.167285 1.095156 3.435016 2.186840 3.917788 3.447021 4.885049 6.207555 4.264284 5.951810 5.552813 4.225018 7.164153 6.826319 7.363551 7.722586 5.908824 5.059549 0.000000 4.022590 2.362096 4.327479 4.415044 2.752668 4.922768 2.870983 4.984961 5.030297 2.793673 2.168036 3.435208 1.093538 3.924422 2.188445 3.449737 4.879057 5.034894 4.901880 6.009650 2.632072 2.828483 6.052810 4.804742 4.832236 6.113143 2.821921 3.015551 4.323627 0.000000 4.861049 6.522863 7.189844 7.496270 6.065288 7.229163 6.335788 8.560392 8.739274 4.678123 3.452262 2.174473 3.927752 1.095713 3.442973 2.181768 7.238417 7.821029 6.415085 8.175668 6.812852 5.540738 9.378237 8.786885 9.011841 9.643260 7.399635 6.721733 2.523766 5.020051 0.000000 5.818479 4.849924 6.734461 6.545272 5.162627 7.104864 5.016275 7.476994 7.352688 4.751584 3.447114 3.918607 2.173776 3.442342 1.095803 2.179293 7.231127 6.903979 6.845983 8.206941 4.715346 4.542325 8.548565 7.314793 7.071048 8.389836 5.255469 5.349277 5.013473 2.522380 4.348744 0.000000 6.129865 6.481794 7.865049 7.827205 6.425109 8.033956 6.416588 8.952761 8.925472 5.443176 3.937803 3.439292 3.444564 2.182379 2.181960 1.096167 8.159955 8.103847 7.448584 9.097969 6.484086 5.661328 9.937908 8.976969 8.888386 9.913628 7.143762 6.829608 4.356017 4.357715 2.514024 2.511806 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H17NO</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="0.212186"
                                 y3="2.108135"
                                 z3="0.622545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.729645"
                                 y3="-0.975846"
                                 z3="1.646475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.231046"
                                 y3="0.802638"
                                 z3="0.476065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.414085"
                                 y3="-0.407611"
                                 z3="-1.450887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.914769"
                                 y3="-0.069876"
                                 z3="0.489931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.397425"
                                 y3="1.094513"
                                 z3="-1.042371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.066037"
                                 y3="-0.900914"
                                 z3="-0.854186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.45876"
                                 y3="-0.114027"
                                 z3="0.745018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.580099"
                                 y3="-0.961312"
                                 z3="-0.577329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.343692"
                                 y3="0.860012"
                                 z3="0.449434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.710714"
                                 y3="0.287633"
                                 z3="0.175436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.73783"
                                 y3="1.198408"
                                 z3="-0.201197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.017147"
                                 y3="-1.097881"
                                 z3="0.269741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.037467"
                                 y3="0.73647"
                                 z3="-0.487828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.321414"
                                 y3="-1.557022"
                                 z3="-0.012329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.333508"
                                 y3="-0.645331"
                                 z3="-0.395025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.158432"
                                 y3="1.68384"
                                 z3="1.130977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.519926"
                                 y3="-0.619969"
                                 z3="-2.527826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.555593"
                                 y3="1.662505"
                                 z3="-1.473449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.340168"
                                 y3="1.619424"
                                 z3="-1.28019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.064145"
                                 y3="-1.987444"
                                 z3="-0.64449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.230296"
                                 y3="-0.703778"
                                 z3="-1.548325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.359015"
                                 y3="0.506602"
                                 z3="0.903384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.337713"
                                 y3="-0.738464"
                                 z3="1.649224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.479279"
                                 y3="-2.048648"
                                 z3="-0.400655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.55574"
                                 y3="-0.797255"
                                 z3="-1.070007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.38376"
                                 y3="-1.765065"
                                 z3="1.661802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.684541"
                                 y3="-0.496983"
                                 z3="2.552622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.488237"
                                 y3="2.263084"
                                 z3="-0.260658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.23722"
                                 y3="-1.781659"
                                 z3="0.616134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.818491"
                                 y3="1.446292"
                                 z3="-0.782346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.552188"
                                 y3="-2.624671"
                                 z3="0.075157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.345185"
                                 y3="-1.006162"
                                 z3="-0.613871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NO/c15-14(9-10-6-7-12(14)8-10)13(16)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2676733 0.3225649 0.3020938</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7942 LenP2D= 26754.</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= 194 RedAO= T EigKep= 9.61D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33.</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">-672.438352796264</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.545839829789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107487033525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.650278330071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104438500282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-671.087467541654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.562810788417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.533440892261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.445973350608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.742006106351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208565214090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.748303155302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006297048951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749404404204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001101248902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749614227391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209823187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749616785186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002557795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749613396742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003388444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749613537636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749613680825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749613824303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749613836098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749613836807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749613836923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.749613836908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-672.749613837</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.692441193233e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.759863197449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.320566084125e+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=182739586.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134176 IEndB=      134176 NGot=   939524096 MDV=   760491851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491851 LenY=   760453774</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=  18915 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523568 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=182615123.</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= 18915 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 3.19D+02 9.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 7.98D+01 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 2.61D-01 7.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 6.92D-05 6.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 1.51D-08 1.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 1.96D-12 1.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.89D-15 1.00D-09 XBig12= 8.16D-16 1.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 458 with 102 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 152.12 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">201.950 -6.233 147.804 -12.681 -2.659 106.604</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">322.175 -24.969 321.780 -35.309 -4.147 179.061</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">PT2220.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T19:13:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.75077 -13.98355 -9.98221 -9.94307 -9.91594 -9.91419 -9.90973 -9.90922 -9.90760 -9.90579 -9.89882 -9.89544 -9.89053 -9.88986 -9.88907 -9.88333 -0.94651 -0.82324 -0.77870 -0.76998 -0.69183 -0.67698 -0.66533 -0.64626 -0.61853 -0.57999 -0.55103 -0.54194 -0.50569 -0.48928 -0.47334 -0.46377 -0.44486 -0.43337 -0.42881 -0.41207 -0.40186 -0.39315 -0.37922 -0.37322 -0.35902 -0.35200 -0.34287 -0.33617 -0.32130 -0.31554 -0.31129 -0.30113 -0.29706 -0.29330 -0.28635 -0.27795 -0.26964 -0.26288 -0.23057 -0.22900 -0.20331 -0.18150</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.09128 -0.03914 -0.00978 0.05649 0.08080 0.09651 0.10172 0.10606 0.10823 0.10989 0.12508 0.12783 0.12985 0.13770 0.14042 0.14330 0.15147 0.15395 0.16548 0.17452 0.17732 0.17909 0.18863 0.19388 0.19853 0.21349 0.21509 0.22265 0.22635 0.23967 0.25058 0.26311 0.26400 0.27453 0.27888 0.28132 0.28491 0.29349 0.30182 0.30943 0.31394 0.32313 0.33087 0.34124 0.34591 0.35777 0.36393 0.37016 0.38255 0.38640 0.39855 0.40528 0.40947 0.41855 0.42260 0.42970 0.43242 0.43854 0.44039 0.44761 0.46702 0.47123 0.47612 0.48452 0.49086 0.51105 0.51591 0.53035 0.54231 0.56231 0.56888 0.58530 0.60681 0.60921 0.61988 0.62918 0.64611 0.65882 0.66619 0.69520 0.70457 0.72598 0.76569 0.79479 0.83867 0.84425 0.85131 0.90372 0.91216 0.92404 0.94477 0.95638 0.96900 0.97340 0.99022 0.99899 1.01432 1.02845 1.06368 1.07623 1.08045 1.09949 1.12263 1.13163 1.15695 1.18128 1.19068 1.20273 1.22605 1.23772 1.26119 1.28939 1.29998 1.35958 1.40204 1.42461 1.47003 1.49224 1.57071 1.71788 22.32419 22.49844 22.53056 22.55533 22.59860 22.61010 22.62793 22.65818 22.67946 22.68015 22.68716 22.69677 22.71191 22.77799 31.52015 41.56465</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.207685 -0.661036 -0.220534 -0.123889 0.247136 -0.517396 -0.560295 -0.482412 -0.466527 0.048881 0.245774 -0.357061 -0.300558 -0.236083 -0.262928 -0.226858 0.274823 0.231009 0.251871 0.218494 0.201240 0.255370 0.229663 0.189656 0.197792 0.229532 0.273770 0.273463 0.273476 0.293843 0.230153 0.227453 0.229864</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.207685 -0.113803 0.054289 0.107121 0.247136 -0.047032 -0.103685 -0.063094 -0.039202 0.048881 0.245774 -0.083585 -0.006715 -0.005929 -0.035476 0.003006</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.12393965e-01 -1.05237534e+00 -1.02190402e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.01949962e+02 -6.23337088e+00 1.47804481e+02 -1.26810101e+01 -2.65926079e+00 1.06604450e+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">-14.7279 -8.2705 -0.0005 -0.0004 0.0003 14.5818 33.1746 53.2697 97.2529</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">32.5360 53.2402 97.2308 105.5197 146.0616 201.4559 211.4466 255.5571 268.8477 327.7860 336.7338 379.9027 401.7450 405.6309 440.8668 444.8881 486.0293 541.2167 582.7126 614.9447 625.0546 670.6729 695.3864 712.7489 752.4623 773.3204 795.6152 802.8561 822.4656 845.3563 864.6871 890.0341 910.4150 926.3746 934.5153 955.5549 956.6561 970.5422 987.0129 988.7543 997.3893 1006.2293 1020.0403 1027.2462 1045.1894 1059.0699 1082.1688 1084.3696 1114.5670 1130.4624 1157.1185 1171.7237 1177.3951 1184.1197 1199.7863 1222.7570 1231.5409 1252.3543 1261.6965 1273.7506 1291.6904 1294.1316 1304.3842 1315.6824 1317.8381 1383.5933 1433.4601 1465.3750 1471.5508 1473.8807 1477.7691 1496.6914 1553.2808 1587.6828 1607.0188 1630.9776 2989.1526 2995.5355 3004.3947 3013.8904 3039.8483 3054.9931 3059.9864 3067.2534 3084.1059 3089.6980 3124.0484 3136.3444 3150.3201 3161.3563 3169.2528 3439.8924 3570.0123</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">4.9993 3.6995 3.1803 4.0307 4.3801 3.6149 3.9595 1.2907 3.2359 1.9392 3.6773 3.0495 2.8293 2.4065 2.8428 2.2457 2.8512 4.4355 3.7704 6.0512 1.9706 4.8709 2.7253 1.9509 4.0550 2.9543 2.4636 1.4128 3.4071 2.5680 1.2472 2.5304 1.8987 2.5803 2.2383 1.4964 1.9708 1.7216 2.5747 2.3442 1.7113 1.3863 1.5099 2.1625 1.4190 2.4060 1.5935 1.4287 1.1565 1.2856 1.5548 1.0719 2.5319 1.1483 2.0974 1.5536 2.1787 1.5096 1.4002 1.7976 1.5953 1.7899 1.6019 1.3726 1.5281 9.0585 2.2782 1.0827 2.1841 1.0819 1.0979 1.1010 8.5588 6.7354 5.9296 1.1134 1.0590 1.0613 1.0624 1.0610 1.1034 1.0971 1.0980 1.1008 1.1049 1.0903 1.0852 1.0891 1.0936 1.0963 1.0988 1.0444 1.0978</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0031 0.0062 0.0177 0.0264 0.0551 0.0864 0.1043 0.0497 0.1378 0.1228 0.2457 0.2593 0.2691 0.2333 0.3256 0.2619 0.3968 0.7655 0.7543 1.3482 0.4536 1.2909 0.7764 0.5839 1.3527 1.0410 0.9188 0.5366 1.3579 1.0812 0.5494 1.1810 0.9272 1.3047 1.1517 0.8050 1.0627 0.9555 1.4778 1.3503 1.0030 0.8270 0.9256 1.3445 0.9133 1.5900 1.0995 0.9898 0.8464 0.9680 1.2266 0.8670 2.0679 0.9486 1.7789 1.3686 1.9469 1.3950 1.3132 1.7183 1.5682 1.7662 1.6058 1.3999 1.5636 10.2170 2.7581 1.3698 2.7866 1.3847 1.4126 1.4531 12.1665 10.0032 9.0223 1.7450 5.5748 5.6109 5.6502 5.6781 6.0076 6.0330 6.0574 6.1015 6.1922 6.1323 6.2400 6.3120 6.3948 6.4552 6.5023 7.2810 8.2432</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">1.7555 0.2749 1.1988 1.8890 0.0533 2.8063 2.8249 22.6931 6.1961 9.4062 8.7543 4.2221 2.6192 7.7469 1.6265 1.8419 12.7395 3.9311 11.2205 4.1114 141.3730 53.1400 24.3332 67.0497 16.6766 3.6921 18.5465 5.2545 35.1237 14.5971 1.0531 9.3526 0.4646 48.3010 12.3908 6.2678 0.3125 0.8649 1.1591 1.6104 0.3360 2.8372 0.8452 1.6953 2.1795 14.5031 3.5199 8.6265 5.2026 3.3620 8.1211 0.6014 13.4131 35.2460 5.5615 43.2992 71.1359 4.7895 2.7235 27.9619 5.9789 6.4171 7.9261 2.4126 0.2271 4.5796 12.9034 2.1750 1.4395 9.3645 19.4005 8.3470 121.0440 19.4440 6.8404 39.9132 34.3942 30.9493 82.0198 29.5487 1.0175 36.5484 29.2608 74.4716 49.0936 10.2912 0.4340 15.6013 14.1286 13.2399 27.9464 1.8202 2.0212</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.02 -0.02 0.27 -0.07 0.04 0.11 0.00 0.01 -0.04 0.13 -0.02 -0.03 -0.01 0.00 0.06 0.12 -0.02 -0.06 0.07 -0.04 0.08 -0.03 0.02 -0.12 0.05 0.01 -0.12 0.00 -0.01 0.14 -0.02 0.00 0.04 -0.07 -0.01 -0.12 0.01 0.02 0.12 -0.10 -0.01 -0.23 -0.01 0.02 0.02 -0.07 0.00 -0.16 -0.04 0.02 -0.05 0.21 -0.04 -0.04 0.16 -0.04 -0.01 0.15 0.00 -0.14 0.02 -0.03 0.12 0.13 -0.09 0.14 -0.03 0.03 -0.18 -0.09 0.03 -0.11 0.00 0.01 -0.10 0.09 0.04 -0.19 -0.02 0.00 0.08 -0.16 0.07 0.10 -0.09 -0.01 -0.17 0.05 0.03 0.24 -0.14 -0.02 -0.37 0.01 0.03 0.08 -0.09 0.00 -0.24 0.01 0.01 0.07 -0.01 0.12 0.10 0.00 0.03 -0.07 0.03 -0.11 0.02 0.00 0.02 0.02 0.04 -0.08 -0.09 0.01 -0.08 0.09 -0.01 0.05 -0.03 0.01 -0.03 0.03 0.00 0.02 0.01 -0.01 0.02 0.00 0.04 0.03 0.16 -0.06 -0.01 -0.19 0.03 0.02 0.14 -0.07 -0.02 -0.23 -0.03 -0.01 -0.06 -0.01 0.07 -0.13 0.06 -0.19 0.03 0.06 -0.12 -0.11 0.05 -0.09 -0.16 -0.02 -0.06 0.17 0.03 -0.15 0.09 -0.01 0.07 -0.08 -0.02 0.11 0.01 -0.01 -0.02 0.10 0.02 -0.05 -0.01 0.02 0.10 0.16 -0.01 0.19 0.06 0.08 0.05 0.31 -0.08 -0.04 -0.29 0.07 0.03 0.28 -0.12 -0.04 -0.38 -0.04 -0.01 -0.09 0.01 0.08 0.04 -0.01 0.01 -0.07 -0.02 0.01 -0.02 0.02 -0.02 0.00 0.02 0.07 -0.03 -0.10 -0.01 -0.02 0.11 0.14 -0.09 0.04 -0.05 0.02 0.14 -0.15 0.07 0.01 0.08 0.05 0.00 0.05 0.07 0.04 -0.01 0.04 -0.07 0.03 0.06 0.00 -0.08 -0.02 -0.11 -0.04 0.00 -0.08 -0.10 -0.05 -0.05 0.03 -0.03 -0.02 -0.04 0.00 -0.16 0.05 -0.06 -0.15 -0.10 0.01 0.29 0.13 -0.16 0.05 0.33 -0.10 -0.01 -0.10 -0.06 0.05 0.02 0.07 0.34 -0.13 0.14 0.09 -0.36 0.10 -0.02 0.01 -0.15 -0.06 -0.04 -0.05 0.09 0.01 0.05 -0.10 0.08 0.09 0.03 -0.13 -0.05 -0.17 -0.06 -0.02 -0.11 -0.16 -0.11 0.07 -0.07 0.22 -0.09 -0.04 -0.11 0.02 0.07 -0.10 -0.11 -0.08 0.01 -0.02 0.00 -0.09 -0.06 -0.04 -0.11 -0.04 0.00 -0.08 -0.01 0.16 0.05 -0.03 -0.02 0.17 0.02 -0.05 0.01 0.02 -0.03 -0.05 -0.01 0.00 -0.05 0.06 -0.02 -0.02 0.02 0.04 0.00 0.10 0.03 0.04 0.08 0.06 0.07 0.11 0.12 -0.17 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                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H17NO/c15-14(9-10-6-7-12(14)8-10)13(16)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
