<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047724</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.3205"
                        y3="1.4082"
                        z3="-0.4912"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.7275"
                        y3="-1.0494"
                        z3="0.0350"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.3570"
                        y3="-1.2585"
                        z3="-0.1322"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.1873"
                        y3="-0.0858"
                        z3="0.0733"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7509"
                        y3="1.0832"
                        z3="-1.0443"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9268"
                        y3="0.3805"
                        z3="1.3716"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9253"
                        y3="-1.3626"
                        z3="-0.4519"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.2178"
                        y3="0.9895"
                        z3="-0.9548"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.3928"
                        y3="0.2895"
                        z3="1.4515"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3912"
                        y3="-1.4457"
                        z3="-0.3644"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3165"
                        y3="1.4516"
                        z3="0.3382"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3158"
                        y3="-0.2817"
                        z3="-1.4749"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4905"
                        y3="-0.9805"
                        z3="0.9273"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6836"
                        y3="-0.1864"
                        z3="0.1530"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4518"
                        y3="1.0482"
                        z3="0.5636"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.0335"
                        y3="1.8479"
                        z3="-1.7763"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.3341"
                        y3="0.6468"
                        z3="2.3533"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3318"
                        y3="-2.3313"
                        z3="-0.7633"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2001"
                        y3="0.7484"
                        z3="-1.9412"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.1807"
                        y3="1.9754"
                        z3="-0.6887"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0011"
                        y3="1.2485"
                        z3="1.8099"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.1018"
                        y3="-0.4573"
                        z3="2.2021"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.1106"
                        y3="-2.2355"
                        z3="0.3452"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0113"
                        y3="-1.7449"
                        z3="-1.3414"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9331"
                        y3="2.4306"
                        z3="0.6509"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4086"
                        y3="1.5396"
                        z3="0.2844"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.4080"
                        y3="-0.2245"
                        z3="-1.5603"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.9324"
                        y3="-0.5494"
                        z3="-2.4672"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.2327"
                        y3="-1.7511"
                        z3="1.6642"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.5856"
                        y3="-0.9355"
                        z3="0.8834"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.8087"
                        y3="1.9005"
                        z3="0.7863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0397"
                        y3="0.8398"
                        z3="1.4635"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.7703"
                        y3="1.6917"
                        z3="-1.2412"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.0890"
                        y3="-1.9179"
                        z3="-0.2099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C 12 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H19NO2/c14-7-11(13-15)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,14-15H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,15,5,6,7,14,4,3,1,2/E:(1,2,3)(4,5,6)(8,9,10)/CRV:11.3,13.2/rA:34OON2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3s4;s1s14;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s1;s2;/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-15901.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=000047724.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000047724</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">15 33 3 34 14 8 9 10 14 8 11 12 16 9 11 13 17 10 12 13 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4131 0.9724 1.3964 0.9721 1.2978 1.5419 1.5417 1.5413 1.5018 1.5386 1.5385 1.5387 1.0957 1.5388 1.5385 1.5387 1.0957 1.5388 1.5386 1.5387 1.0957 1.0981 1.0962 1.0962 1.0981 1.0982 1.0982 1.0969 1.097 1.097 1.097 1.097 1.0969 1.5109 1.0907 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">15 3 2 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 19 4 4 4 6 6 21 4 4 4 7 7 23 5 5 5 6 6 25 5 5 5 7 7 27 6 6 6 7 7 29 3 3 4 1 1 1 14 14 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">33 34 14 9 10 14 10 14 14 11 12 16 12 16 16 11 13 17 13 17 17 12 13 18 13 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 4 15 15 14 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">107.5873 101.5973 111.054 109.1139 109.1084 110.1131 109.1125 110.1064 109.2645 109.1862 109.1528 109.7783 109.2034 109.78 109.7221 109.1813 109.1417 109.781 109.2113 109.7821 109.7252 109.1935 109.1858 109.7713 109.1643 109.7527 109.7552 110.0634 110.2344 111.7071 109.8977 108.7592 106.0926 110.0651 111.7652 110.2302 108.7518 109.8706 106.0695 110.0403 110.8021 110.8216 109.2869 109.2388 106.5739 110.106 109.9615 109.9466 109.9585 109.9357 106.8796 110.1164 109.9412 109.9569 109.9421 109.9561 106.8747 110.1149 109.9561 109.9393 109.9596 109.9397 106.8779 124.102 118.0941 117.7911 108.5342 108.4096 109.3841 113.2174 109.9263 107.3079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">33 33 33 34 2 2 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 9 9 10 10 11 11 11 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 11 11 11 16 16 16 11 11 11 13 13 13 17 17 17 9 9 9 13 13 13 17 17 17 9 9 9 11 11 11 17 17 17 12 12 12 13 13 13 18 18 18 10 10 10 13 13 13 18 18 18 10 10 10 12 12 12 18 18 18 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">15 15 15 3 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">14 31 32 14 4 15 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 3 15 3 15 3 15 4 19 20 4 19 20 4 19 20 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 4 21 22 4 21 22 4 21 22 5 25 26 5 25 26 5 25 26 7 29 30 7 29 30 7 29 30 4 23 24 4 23 24 4 23 24 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 1 31 32 1 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">66.8662 -56.4871 -173.199 -179.9891 -179.9997 1.3306 -59.5269 179.088 61.3965 59.6033 -61.7817 -179.4733 179.5184 58.1333 -59.5582 59.5243 -61.4297 -179.1262 -59.6034 179.4427 61.7462 -179.5169 59.5291 -58.1674 -59.5643 179.4596 61.3641 59.5668 -61.4094 -179.5048 179.9984 59.0223 -59.0731 -118.6773 59.9962 120.9646 -60.362 1.1431 179.8166 59.6437 -178.7704 -63.0324 -59.6658 61.9201 177.658 -179.9652 -58.3793 57.3587 -59.7468 61.5642 178.9802 59.5313 -179.1576 -61.7416 179.8631 -58.8259 58.5902 59.7247 -178.9912 -61.5871 -59.5742 61.7099 179.1141 -179.9414 -58.6573 58.7468 -59.6401 63.1045 178.7958 59.6695 -177.5859 -61.8946 179.9675 -57.2879 58.4034 59.7403 -61.5725 -178.9803 -59.5262 179.161 61.7532 -179.868 58.8192 -58.5886 -59.7351 61.5796 178.9861 59.5559 -179.1294 -61.7229 179.9327 -58.7526 58.6538 59.6411 -178.4781 -62.2327 -59.6449 62.2359 178.4813 179.999 -58.1202 58.1252 -59.7247 178.9918 61.5876 59.5746 -61.709 -179.1131 179.9061 58.6225 -58.7817 59.7405 -61.5721 -178.9809 -59.5636 179.1239 61.7151 -179.8935 58.7939 -58.6149 59.6791 -179.9066 -59.917 -119.0758 1.3385 121.3281</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8256 NPrTT= 41413 LenC2= 7858 LenP2D= 27103.</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= 188 RedAO= T EigKep= 1.09D-03 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 204</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="96">0.00330 0.00849 0.00930 0.00943 0.00965 0.01080 0.01098 0.01107 0.01327 0.01410 0.01663 0.02739 0.02790 0.03896 0.04077 0.04141 0.04367 0.04525 0.04552 0.04594 0.04634 0.04638 0.04683 0.04735 0.04824 0.04911 0.05117 0.05193 0.05392 0.06092 0.06121 0.06235 0.06694 0.07134 0.07140 0.07207 0.07719 0.07724 0.07750 0.07777 0.07793 0.07895 0.07967 0.07983 0.08690 0.08731 0.08903 0.09089 0.09478 0.09760 0.11658 0.14017 0.14736 0.14983 0.16090 0.17795 0.22035 0.23854 0.24934 0.24989 0.25225 0.25411 0.25643 0.25968 0.26117 0.26223 0.27355 0.28143 0.28502 0.28940 0.29086 0.31188 0.31867 0.33492 0.33847 0.33892 0.33911 0.33944 0.34017 0.34021 0.34022 0.34026 0.34030 0.34116 0.34133 0.34157 0.34165 0.34178 0.34565 0.34817 0.36300 0.41697 0.45195 0.52613 0.53269 0.72435</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.64709772D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00075719 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000017 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="234">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="234">2.79666 1.87334 2.78073 1.87347 2.48929 2.95944 2.96598 2.94412 2.89773 2.93544 2.93412 2.93185 2.09401 2.93431 2.93365 2.93128 2.09394 2.93120 2.93289 2.93512 2.09361 2.09749 2.09783 2.09522 2.09318 2.08903 2.09242 2.09605 2.09412 2.09457 2.09504 2.09470 2.09492 2.88070 2.09477 2.07794 1.89691 1.77592 1.94934 1.89081 1.89413 1.92651 1.88757 1.90030 1.96285 1.90861 1.91101 1.90127 1.91328 1.91345 1.91614 1.91231 1.91089 1.90037 1.91120 1.91392 1.91508 1.91455 1.91386 1.90047 1.90996 1.91231 1.91264 1.92881 1.90974 1.92550 1.91379 1.89824 1.88725 1.92723 1.92840 1.90134 1.91177 1.92265 1.87168 1.92972 1.91155 1.90942 1.92704 1.92784 1.85683 1.91080 1.92314 1.91823 1.92221 1.91963 1.86955 1.90786 1.91858 1.92030 1.92403 1.92139 1.87151 1.90755 1.92143 1.92097 1.91983 1.92228 1.87163 2.03286 2.15947 2.09072 1.95778 1.92793 1.81750 1.92369 1.92463 1.90946 0.98025 -1.17341 3.06139 -3.13283 -3.09536 0.02899 -1.02500 -3.13405 1.07490 1.02058 -1.08846 3.12048 -3.10419 1.06995 -1.00430 1.02097 -1.09675 3.13459 -1.02883 3.13664 1.08480 3.11661 0.99890 -1.05294 -1.01979 3.13606 1.10714 1.02787 -1.09946 -3.12839 3.12691 0.99957 -1.02935 -2.30385 0.85427 1.90592 -1.21915 -0.18575 2.97237 1.05138 -3.12517 -1.06476 -1.04524 1.06139 3.12180 -3.14088 -1.03424 1.02617 -1.05236 1.06422 3.12054 1.04287 -3.12373 -1.06741 -3.13578 -1.01920 1.03712 1.04748 -3.12163 -1.06441 -1.04629 1.06779 3.12501 3.13399 -1.03512 1.02210 -1.04547 1.08208 3.13681 1.05081 -3.10483 -1.05010 -3.13864 -1.01109 1.04364 1.05158 -1.06556 -3.12217 -1.04451 3.12153 1.06493 3.13644 1.01930 -1.03731 -1.04666 1.06381 3.12331 1.05030 -3.12242 -1.06292 -3.13136 -1.02089 1.03861 1.04667 -3.11832 -1.06938 -1.05131 1.06689 3.11583 3.13928 -1.02571 1.02323 -1.04831 3.12411 1.06292 1.05205 -1.05872 -3.11991 -3.13367 1.03875 -1.02244 1.04600 -1.06544 -3.12476 -1.05477 3.11697 1.05765 3.13115 1.01970 -1.03962 1.51704 -2.61012 -0.50009 -1.64234 0.51369 2.62372</array>
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                     </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">0.000200 0.000019 0.005241 0.000757</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">-2.136393e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">15 33 3 34 14 8 9 10 14 8 11 12 16 9 11 13 17 10 12 13 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4799 0.9913 1.4715 0.9914 1.3173 1.5661 1.5695 1.558 1.5334 1.5534 1.5527 1.5515 1.1081 1.5528 1.5524 1.5512 1.1081 1.5511 1.552 1.5532 1.1079 1.1099 1.1101 1.1087 1.1077 1.1055 1.1073 1.1092 1.1082 1.1084 1.1086 1.1085 1.1086 1.5244 1.1085 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">15 3 2 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 19 4 4 4 6 6 21 4 4 4 7 7 23 5 5 5 6 6 25 5 5 5 7 7 27 6 6 6 7 7 29 3 3 4 1 1 1 14 14 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">33 34 14 9 10 14 10 14 14 11 12 16 12 16 16 11 13 17 13 17 17 12 13 18 13 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 4 15 15 14 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">108.685 101.7528 111.6891 108.3356 108.5258 110.3811 108.1497 108.8795 112.4631 109.3551 109.4927 108.9346 109.6227 109.6328 109.7865 109.5676 109.486 108.8831 109.5036 109.6595 109.7263 109.6957 109.6563 108.8888 109.4326 109.5673 109.5859 110.5125 109.4201 110.3227 109.6519 108.7612 108.1315 110.4221 110.4889 108.9387 109.5364 110.1599 107.2396 110.565 109.5235 109.4018 110.4115 110.4571 106.3887 109.481 110.1876 109.9067 110.1342 109.9866 107.1174 109.3123 109.9266 110.0252 110.239 110.0873 107.2297 109.2947 110.0897 110.0636 109.998 110.1383 107.2367 116.4744 123.7286 119.7897 112.1724 110.462 104.1351 110.2196 110.2733 109.4041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">33 33 33 34 2 2 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 9 9 10 10 11 11 11 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 11 11 11 16 16 16 11 11 11 13 13 13 17 17 17 9 9 9 13 13 13 17 17 17 9 9 9 11 11 11 17 17 17 12 12 12 13 13 13 18 18 18 10 10 10 13 13 13 18 18 18 10 10 10 12 12 12 18 18 18 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">15 15 15 3 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">14 31 32 14 4 15 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 3 15 3 15 3 15 4 19 20 4 19 20 4 19 20 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 4 21 22 4 21 22 4 21 22 5 25 26 5 25 26 5 25 26 7 29 30 7 29 30 7 29 30 4 23 24 4 23 24 4 23 24 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 1 31 32 1 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">56.1641 -67.2312 175.4049 -179.4978 -177.3512 1.6609 -58.7283 -179.5677 61.587 58.475 -62.3644 178.7903 -177.8572 61.3034 -57.5419 58.4971 -62.8391 179.599 -58.9475 179.7163 62.1544 178.5688 57.2326 -60.3292 -58.4295 179.6831 63.4344 58.8927 -62.9947 -179.2434 179.1586 57.2713 -58.9774 -132.0008 48.9459 109.2012 -69.8521 -10.6424 170.3043 60.2394 -179.0593 -61.0064 -59.8881 60.8131 178.8661 -179.9591 -59.2579 58.7951 -60.2958 60.9753 178.7938 59.7521 -178.9768 -61.1583 -179.667 -58.3959 59.4226 60.016 -178.8563 -60.9863 -59.9479 61.1798 179.0499 179.5645 -59.3078 58.5623 -59.9012 61.9986 179.7261 60.2067 -177.8935 -60.166 -179.831 -57.9312 59.7963 60.2511 -61.0522 -178.887 -59.8461 178.8506 61.0159 179.7048 58.4015 -59.4332 -59.9694 60.9518 178.9524 60.1776 -178.9012 -60.9006 -179.414 -58.4928 59.5079 59.97 -178.6665 -61.2708 -60.2354 61.1281 178.5238 179.8678 -58.7688 58.627 -60.0636 178.9986 60.901 60.2779 -60.66 -178.7576 -179.5463 59.5159 -58.5817 59.9315 -61.0454 -179.0357 -60.4339 178.5891 60.5988 179.4016 58.4246 -59.5657 86.92 -149.5487 -28.653 -94.099 29.4324</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.3205"
                                 y3="1.4082"
                                 z3="-0.4912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.7275"
                                 y3="-1.0494"
                                 z3="0.0350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.3570"
                                 y3="-1.2585"
                                 z3="-0.1322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.1873"
                                 y3="-0.0858"
                                 z3="0.0733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7509"
                                 y3="1.0832"
                                 z3="-1.0443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9268"
                                 y3="0.3805"
                                 z3="1.3716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.9253"
                                 y3="-1.3626"
                                 z3="-0.4519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.2178"
                                 y3="0.9895"
                                 z3="-0.9548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.3928"
                                 y3="0.2895"
                                 z3="1.4515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3912"
                                 y3="-1.4457"
                                 z3="-0.3644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3165"
                                 y3="1.4516"
                                 z3="0.3382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3158"
                                 y3="-0.2817"
                                 z3="-1.4749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4905"
                                 y3="-0.9805"
                                 z3="0.9273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6836"
                                 y3="-0.1864"
                                 z3="0.1530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4518"
                                 y3="1.0482"
                                 z3="0.5636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.0335"
                                 y3="1.8479"
                                 z3="-1.7763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.3341"
                                 y3="0.6468"
                                 z3="2.3533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.3318"
                                 y3="-2.3313"
                                 z3="-0.7633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.2001"
                                 y3="0.7484"
                                 z3="-1.9412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.1807"
                                 y3="1.9754"
                                 z3="-0.6887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.0011"
                                 y3="1.2485"
                                 z3="1.8099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.1018"
                                 y3="-0.4573"
                                 z3="2.2021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.1106"
                                 y3="-2.2355"
                                 z3="0.3452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0113"
                                 y3="-1.7449"
                                 z3="-1.3414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.9331"
                                 y3="2.4306"
                                 z3="0.6509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.4086"
                                 y3="1.5396"
                                 z3="0.2844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.4080"
                                 y3="-0.2245"
                                 z3="-1.5603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.9324"
                                 y3="-0.5494"
                                 z3="-2.4672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.2327"
                                 y3="-1.7511"
                                 z3="1.6642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.5856"
                                 y3="-0.9355"
                                 z3="0.8834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.8087"
                                 y3="1.9005"
                                 z3="0.7863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.0397"
                                 y3="0.8398"
                                 z3="1.4635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.7703"
                                 y3="1.6917"
                                 z3="-1.2412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.0890"
                                 y3="-1.9179"
                                 z3="-0.2099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c14-7-11(13-15)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,14-15H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,15,5,6,7,14,4,3,1,2/E:(1,2,3)(4,5,6)(8,9,10)/CRV:11.3,13.2/rA:34OON2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3s4;s1s14;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.1406 -87.7257 -87.2062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4134 -0.1430 -0.7029</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.6630 -9.3789 -3.0851 16.1864 -44.9683 -0.1814 12.4324 2.4598 -2.9558 0.9082</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2708.8798 -748.9760 -560.4624 -230.2693 0.0662 -43.8159 -7.7250 -12.8079 -8.0857 -516.2555 -515.8545 -213.4946 12.7736 -9.5285 8.9391</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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="3.764992"
                                 y3="-1.286488"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.308699"
                                 y3="-1.347211"
                                 z3="0.120708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 z3="0.075208">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.347723"
                                 z3="1.376084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 id="a19"
                                 x3="0.230373"
                                 y3="0.788008"
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.207944"
                                 y3="2.002834"
                                 z3="-0.613389">
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                                 id="a21"
                                 x3="0.021014"
                                 y3="1.2039"
                                 z3="1.855725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.104503"
                                 y3="-0.542657"
                                 z3="2.199175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.086606"
                                 y3="-2.255683"
                                 z3="0.299265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.055024"
                                 y3="-1.723349"
                                 z3="-1.384592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.929185"
                                 y3="2.440877"
                                 z3="0.709453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.422199"
                                 y3="1.553311"
                                 z3="0.303261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.415756"
                                 y3="-0.177888"
                                 z3="-1.602724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.915731"
                                 y3="-0.490348"
                                 z3="-2.518099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.261359"
                                 y3="-1.808644"
                                 z3="1.621154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.618842"
                                 y3="-0.953573"
                                 z3="0.838855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.922663"
                                 y3="1.859738"
                                 z3="1.002457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.456509"
                                 y3="0.913754"
                                 z3="1.017565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.264675"
                                 y3="1.876628"
                                 z3="-1.418844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.022831"
                                 y3="-2.238354"
                                 z3="0.221104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c14-7-11(13-15)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,14-15H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,15,5,6,7,14,4,3,1,2/E:(1,2,3)(4,5,6)(8,9,10)/CRV:11.3,13.2/rA:34OON2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3s4;s1s14;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.299765 0.000000 3.292061 1.471497 0.000000 3.464466 3.738801 2.426422 0.000000 4.819001 6.155863 4.875804 2.563278 0.000000 5.605546 6.023130 4.739593 2.564238 2.535450 0.000000 5.844973 5.747337 4.276743 2.555578 2.531500 2.531943 0.000000 3.306177 4.749428 3.601372 1.566067 1.553367 2.974472 2.969540 0.000000 4.378714 4.575970 3.414207 1.569531 2.977832 1.552772 2.968587 2.542139 0.000000 4.681711 4.209169 2.739088 1.557964 2.973129 2.971427 1.551122 2.535797 2.532605 0.000000 5.491096 6.676455 5.419347 3.001920 1.552670 1.552422 2.971030 2.534251 2.536887 3.584609 0.000000 5.742559 6.434077 5.024416 3.000259 1.551468 2.972912 1.552019 2.535424 3.587980 2.537209 2.536884 0.000000 6.418598 6.310271 4.895344 3.002942 2.971306 1.551168 1.553200 3.586989 2.534588 2.537561 2.534577 2.534797 0.000000 2.493350 2.309380 1.317274 1.533413 3.918594 3.904260 3.932165 2.544912 2.524346 2.569868 4.386525 4.417455 4.407175 0.000000 1.479929 2.709629 2.507784 2.645337 4.529123 4.639769 5.195067 3.065628 3.230258 3.988408 4.873890 5.412317 5.507234 1.524399 0.000000 5.133042 6.917390 5.723183 3.519202 1.108104 3.500426 3.498531 2.181267 3.978039 3.974390 2.189712 2.190637 3.976414 4.718608 5.113203 0.000000 6.357356 6.714053 5.523431 3.520485 3.500658 1.108063 3.498664 3.974389 2.180044 3.971937 2.189808 3.978369 2.189567 4.698340 5.280998 4.348714 0.000000 6.719105 6.286192 4.832151 3.510226 3.496464 3.496954 1.107892 3.969284 3.967643 2.178545 3.976531 2.188136 2.189414 4.739047 6.105823 4.347159 4.347275 0.000000 3.163815 4.680673 3.621798 2.200099 2.191939 3.983689 3.360232 1.109942 3.511952 2.783696 3.501480 2.777673 4.334408 2.795284 3.338087 2.509563 5.027663 4.174889 0.000000 2.849603 4.934431 4.021800 2.211912 2.180498 3.360451 3.976972 1.110126 2.794141 3.510975 2.763830 3.494820 4.330658 2.778885 2.708318 2.492925 4.175168 5.021226 1.797568 0.000000 4.062241 4.750725 3.840828 2.216070 3.383382 2.189028 3.982959 2.807634 1.108740 3.509055 2.786914 4.346447 3.498928 2.752053 2.889778 4.200907 2.497190 5.024805 3.822322 2.601876 0.000000 4.908552 4.364312 3.284948 2.195187 3.982698 2.196259 3.353447 3.505278 1.107665 2.769379 3.505304 4.329534 2.778265 2.753092 3.587892 5.027291 2.518328 4.166877 4.358913 3.806266 1.784426 0.000000 5.180118 3.971738 2.568013 2.190993 3.982819 3.369930 2.196379 3.502194 2.781605 1.105466 4.336783 3.505118 2.792260 2.795319 4.287733 5.026730 4.187592 2.512871 3.790841 4.365165 3.795111 2.558210 0.000000 4.592962 4.107282 2.736139 2.190750 3.375822 3.984178 2.198309 2.789504 3.501555 1.107261 4.340848 2.794915 3.507713 2.807472 4.203406 4.194777 5.027221 2.513554 2.577609 3.808226 4.366875 3.776621 1.771670 0.000000 5.244065 6.816629 5.714534 3.392463 2.197659 2.196755 3.982015 2.784770 2.788133 4.335902 1.109181 3.506532 3.504288 4.534960 4.667532 2.521905 2.521287 5.029889 3.795442 2.551296 2.578241 3.801343 5.061722 5.065855 0.000000 6.557267 7.727908 6.425694 4.013644 2.193286 2.194095 3.367517 3.502010 3.504370 4.335858 1.108161 2.785614 2.782932 5.452776 5.981258 2.523713 2.525162 4.192611 4.353253 3.770976 3.793144 4.358288 5.063065 5.067191 1.783776 0.000000 6.772588 7.516624 6.091545 4.012687 2.192663 3.367509 2.197161 3.503126 4.337875 3.506293 2.785882 1.108401 2.783426 5.478350 6.434281 2.524646 4.192297 2.527798 3.786781 4.343448 5.067701 5.054887 4.360967 3.805568 3.796576 2.574853 0.000000 5.685499 6.401167 5.054040 3.387582 2.194117 3.983394 2.195400 2.783784 4.338818 2.787040 3.505011 1.108648 3.504165 4.583822 5.592636 2.521480 5.031241 2.519589 2.564433 3.788651 5.074622 5.053311 3.794686 2.586311 4.359972 3.795532 1.784830 0.000000 6.818013 6.186710 4.832151 3.392874 3.982573 2.194545 2.195155 4.339261 2.783639 2.787088 3.503549 3.503013 1.108465 4.568205 5.751794 5.029953 2.520713 2.518487 5.061605 5.061423 3.786776 2.566877 2.583947 3.795709 4.358895 3.793038 3.792807 4.357841 0.000000 7.362138 7.409331 5.983847 4.014316 3.363649 2.194296 2.197044 4.335395 3.503572 3.506041 2.782985 2.781771 1.108581 5.469711 6.515255 4.187480 2.526906 2.528040 5.055810 5.049123 4.351696 3.790764 3.803069 4.362747 3.793940 2.570992 2.569872 3.792664 1.784908 0.000000 2.136812 3.708761 3.348288 2.750848 4.254776 4.160864 5.231302 2.989996 2.858801 4.270417 4.308312 5.356701 5.283896 2.172700 1.108503 4.800329 4.657550 6.242491 3.558021 2.360444 2.185054 3.363486 4.633394 4.693037 3.906444 5.399103 6.279937 5.714061 5.598736 6.216893 0.000000 2.047954 2.327870 2.689569 3.512039 5.588839 5.433682 6.031396 4.140181 3.930255 4.724164 5.838578 6.405543 6.272948 2.166686 1.099597 6.206815 5.966221 6.883154 4.377204 3.794639 3.548144 4.024692 4.807801 4.928973 5.606491 6.945206 7.435430 6.582810 6.361586 7.319797 1.802165 0.000000 0.991330 3.910171 3.572855 3.206539 4.093656 5.271846 5.367736 2.645513 4.252290 4.370352 4.936593 5.046034 6.042584 2.651159 2.028038 4.284355 6.106182 6.249813 2.364982 2.212425 4.026087 4.955402 5.055336 4.224164 4.736716 5.950690 6.043355 4.928157 6.580866 6.908184 2.445395 2.878139 0.000000 4.212601 0.991395 1.934545 4.358376 6.783164 6.597419 6.054228 5.450968 5.217047 4.513651 7.344083 6.864789 6.684596 3.079449 3.684815 7.581185 7.294589 6.435892 5.310735 5.765190 5.525907 4.880886 4.110218 4.311263 7.586843 8.355355 7.931233 6.769437 6.452584 7.773509 4.670715 3.300129 4.765881 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1164448 0.4339874 0.3934301</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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8256 NPrTT= 41413 LenC2= 7852 LenP2D= 27012.</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= 188 RedAO= T EigKep= 1.32D-03 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34.</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">-672.589421341501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.623059741312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033638399811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.893999906754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270940165442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.897930329802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003930423049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.917242776038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019312446236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919390117160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002147341121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919618172590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228055430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919640547379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022374789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919236006155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000404541224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919236538025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000531871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919236739616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919236914240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919236925423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919236926813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919236926947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919236926995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919236926988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-672.919236927</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">6.705455008010e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.806790748385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.344783611742e+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=161326707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126906 IEndB=      126906 NGot=   402653184 MDV=   244702018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   244702018 LenY=   244666233</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=  17766 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">-9.78080332e-01 5.42861201e-02 -1.87956647e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035784658 0.018110364 -0.014204142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030387461 0.002446273 0.009415651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036025755 -0.023667049 -0.010919184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008104379 -0.017847401 -0.003947136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933247 -0.003621535 0.001839900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105880 -0.002189650 -0.003986593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001312252 0.003866252 0.001534889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002407634 0.003827333 -0.006164509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003890533 0.000533928 0.007279682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010826871 -0.004496262 -0.002490946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001493989 0.002440143 0.000630469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002213263 -0.000874809 -0.002355048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002796640 -0.001474188 0.001567384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001441993 0.026476194 0.014696033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015252738 -0.002677336 0.016165854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001293992 0.005464858 -0.005115506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002052218 0.001917288 0.006924190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002490712 -0.006678394 -0.002155288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002251971 -0.003818668 -0.006211707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003850264 0.007105043 0.004506923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004299647 0.007348156 0.000597946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001988703 -0.005735264 0.002939690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003859965 -0.002208420 0.003804023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004492069 -0.000180523 -0.003913473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002624954 0.007295026 0.002358621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007247896 0.000543437 -0.000498406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007542596 0.000759972 -0.000647509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002705719 -0.001864796 -0.006935987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001855029 -0.005340788 0.005105517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007779113 0.000474134 -0.000095414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012100859 0.004587823 0.007404682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008435557 -0.000964679 0.000808015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005525116 0.004757197 -0.014752792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011468417 -0.014313658 -0.003185829</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036025755</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009263590</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-672.940088095830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.940116575062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028479232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.940114665435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001909627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.940117454844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002789409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939937866108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000179588736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939937859545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939937902351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939938268302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000365951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939938280167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939938280466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939938280531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939938280516</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">-672.939938281</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.695431557909e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.771499224347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.327656153999e+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=161326707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126906 IEndB=      126906 NGot=   402653184 MDV=   244702018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   244702018 LenY=   244666233</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-18.792521 -18.757388 -14.044587 -9.944521 -9.936227 -9.922485 -9.903407 -9.901061 -9.901050 -9.896612 -9.895360 -9.890737 -9.888187 -9.887169 -9.883967 -0.971906 -0.920817 -0.807820 -0.780754 -0.700789 -0.697072 -0.693098 -0.637804 -0.604049 -0.598831 -0.554075 -0.526340 -0.524082 -0.488214 -0.463110 -0.459104 -0.427723 -0.412612 -0.403687 -0.402935 -0.400836 -0.392332 -0.370946 -0.362484 -0.359633 -0.357994 -0.347685 -0.345380 -0.341226 -0.327402 -0.295715 -0.291271 -0.289248 -0.286611 -0.285634 -0.279329 -0.250823 -0.246019 -0.244086 -0.234645 -0.212344 -0.205799 -0.051740 0.022736 0.048731 0.068775 0.079300 0.094232 0.098641 0.103353 0.107489 0.111853 0.114756 0.123766 0.132107 0.139869 0.146402 0.152443 0.155596 0.161599 0.172095 0.180260 0.184710 0.188967 0.192494 0.196390 0.202335 0.206709 0.212149 0.215972 0.223084 0.226822 0.227366 0.243218 0.265042 0.267846 0.270913 0.278739 0.287604 0.289496 0.300692 0.311280 0.318197 0.341224 0.347694 0.356505 0.365731 0.381881 0.389686 0.396797 0.407741 0.421738 0.431746 0.443917 0.452695 0.459653 0.466877 0.471592 0.490639 0.500408 0.503570 0.516508 0.519778 0.528805 0.534923 0.539949 0.545085 0.574956 0.582076 0.602624 0.616266 0.673931 0.683424 0.699343 0.704059 0.711569 0.721823 0.727346 0.795133 0.804849 0.815818 0.832134 0.858467 0.882163 0.899965 0.935837 0.940637 0.942624 0.956493 0.974943 1.019653 1.025710 1.042241 1.050632 1.065857 1.069966 1.093164 1.099001 1.131127 1.140299 1.176917 1.181957 1.203248 1.216614 1.230131 1.232619 1.258957 1.273491 1.285427 1.316507 1.361177 1.381014 1.408492 1.473401 1.498129 1.541419 1.659596 1.732521 22.415392 22.548596 22.590753 22.600593 22.611348 22.643889 22.677029 22.680576 22.687173 22.697214 22.703709 22.727646 31.487882 41.461767 41.504765</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">29.118227 29.118730 22.047602 15.958418 15.952975 15.958687 15.958744 15.958733 15.956862 15.958729 15.956738 15.957430 15.957396 15.957436 15.956505 2.475295 2.544940 1.743886 1.639451 1.511736 1.401601 1.408363 1.675515 1.418878 1.454673 1.521195 1.314094 1.318267 1.432148 1.468099 1.519538 1.363355 1.420620 1.015724 1.080671 1.116241 1.346891 1.210386 1.257402 1.615141 1.200094 1.240294 1.110138 1.316680 1.644773 1.498252 1.334092 1.322769 1.295031 1.278975 1.773136 1.478801 1.382710 1.366126 2.178744 2.076650 2.226995 2.009764 2.600067 1.368039 1.353065 1.748982 1.218526 1.068787 1.191648 1.175964 1.202769 1.178370 1.186235 1.111247 1.456833 1.281267 1.446265 1.501447 1.304022 1.225272 1.444630 1.395152 1.380895 1.221802 1.433427 1.395115 1.466053 1.314586 1.644220 1.565605 1.434367 1.546504 1.641391 1.601287 1.472623 1.670994 1.421596 1.277757 1.512585 1.202161 1.492176 1.480527 1.759492 1.726834 2.109703 1.795540 1.933828 2.024889 1.835360 1.780594 2.285700 2.048934 2.180840 2.338926 2.517001 2.077985 2.265283 2.052537 2.207971 2.177461 2.275615 2.538968 2.328103 2.256584 2.227425 2.236850 2.376336 2.415218 2.272289 2.163453 2.102661 2.076437 2.149023 1.892114 2.313082 1.606203 1.616816 2.407945 2.306859 2.032040 2.893107 3.075967 2.442149 2.941940 2.526970 3.073092 3.014287 2.822047 2.987446 3.026097 2.963690 3.132812 3.091454 3.146566 2.959623 3.037406 2.809455 2.761933 2.773027 2.773121 2.782567 2.776043 2.751573 2.810442 2.807006 2.790862 2.862741 2.833196 2.973772 3.485517 2.876704 3.276973 3.308658 3.065441 3.395884 4.578490 4.799528 57.423053 57.417433 57.416399 57.417666 57.393577 57.398153 57.401362 57.398770 57.355758 57.389466 57.390397 57.395444 80.064314 105.851855 105.848083</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.695431557909D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2326.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T00:54:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.398098 -0.370996 -0.028374 0.407991 -0.113784 -0.107709 -0.116698 -0.569897 -0.545851 -0.576037 -0.464440 -0.462017 -0.461955 -0.048334 -0.447048 0.208608 0.208834 0.207007 0.222251 0.205851 0.204010 0.225158 0.225370 0.225150 0.197891 0.207695 0.203515 0.201888 0.202210 0.202823 0.199211 0.250944 0.338187 0.366642</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.92249 -9.90341 -9.90106 -9.90105 -9.89661 -9.89536 -9.89074 -9.88819 -9.88717 -9.88397 -0.97191 -0.92082 -0.80782 -0.78075 -0.70079 -0.69707 -0.69310 -0.63780 -0.60405 -0.59883 -0.55408 -0.52634 -0.52408 -0.48821 -0.46311 -0.45910 -0.42772 -0.41261 -0.40369 -0.40293 -0.40084 -0.39233 -0.37095 -0.36248 -0.35963 -0.35799 -0.34769 -0.34538 -0.34123 -0.32740 -0.29571 -0.29127 -0.28925 -0.28661 -0.28563 -0.27933 -0.25082 -0.24602 -0.24409 -0.23464 -0.21234 -0.20580</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.05174 0.02274 0.04873 0.06878 0.07930 0.09423 0.09864 0.10335 0.10749 0.11185 0.11476 0.12377 0.13211 0.13987 0.14640 0.15244 0.15560 0.16160 0.17210 0.18026 0.18471 0.18897 0.19249 0.19639 0.20234 0.20671 0.21215 0.21597 0.22308 0.22682 0.22737 0.24322 0.26504 0.26785 0.27091 0.27874 0.28760 0.28950 0.30069 0.31128 0.31820 0.34122 0.34769 0.35650 0.36573 0.38188 0.38969 0.39680 0.40774 0.42174 0.43175 0.44392 0.45269 0.45965 0.46688 0.47159 0.49064 0.50041 0.50357 0.51651 0.51978 0.52881 0.53492 0.53995 0.54508 0.57496 0.58208 0.60262 0.61627 0.67393 0.68342 0.69934 0.70406 0.71157 0.72182 0.72735 0.79513 0.80485 0.81582 0.83213 0.85847 0.88216 0.89997 0.93584 0.94064 0.94262 0.95649 0.97494 1.01965 1.02571 1.04224 1.05063 1.06586 1.06997 1.09316 1.09900 1.13113 1.14030 1.17692 1.18196 1.20325 1.21661 1.23013 1.23262 1.25896 1.27349 1.28543 1.31651 1.36118 1.38101 1.40849 1.47340 1.49813 1.54142 1.65960 1.73252 22.41539 22.54860 22.59075 22.60059 22.61135 22.64389 22.67703 22.68058 22.68717 22.69721 22.70371 22.72765 31.48788 41.46177 41.50476</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="188">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="188">-18.79252 -18.75739 -14.04459 -9.94452 -9.93623 -9.92249 -9.90341 -9.90106 -9.90105 -9.89661 -9.89536 -9.89074 -9.88819 -9.88717 -9.88397 -0.97191 -0.92082 -0.80782 -0.78075 -0.70079 -0.69707 -0.69310 -0.63780 -0.60405 -0.59883 -0.55408 -0.52634 -0.52408 -0.48821 -0.46311 -0.45910 -0.42772 -0.41261 -0.40369 -0.40293 -0.40084 -0.39233 -0.37095 -0.36248 -0.35963 -0.35799 -0.34769 -0.34538 -0.34123 -0.32740 -0.29571 -0.29127 -0.28925 -0.28661 -0.28563 -0.27933 -0.25082 -0.24602 -0.24409 -0.23464 -0.21234 -0.20580 -0.05174 0.02274 0.04873 0.06878 0.07930 0.09423 0.09864 0.10335 0.10749 0.11185 0.11476 0.12377 0.13211 0.13987 0.14640 0.15244 0.15560 0.16160 0.17210 0.18026 0.18471 0.18897 0.19249 0.19639 0.20234 0.20671 0.21215 0.21597 0.22308 0.22682 0.22737 0.24322 0.26504 0.26785 0.27091 0.27874 0.28760 0.28950 0.30069 0.31128 0.31820 0.34122 0.34769 0.35650 0.36573 0.38188 0.38969 0.39680 0.40774 0.42174 0.43175 0.44392 0.45269 0.45965 0.46688 0.47159 0.49064 0.50041 0.50357 0.51651 0.51978 0.52881 0.53492 0.53995 0.54508 0.57496 0.58208 0.60262 0.61627 0.67393 0.68342 0.69934 0.70406 0.71157 0.72182 0.72735 0.79513 0.80485 0.81582 0.83213 0.85847 0.88216 0.89997 0.93584 0.94064 0.94262 0.95649 0.97494 1.01965 1.02571 1.04224 1.05063 1.06586 1.06997 1.09316 1.09900 1.13113 1.14030 1.17692 1.18196 1.20325 1.21661 1.23013 1.23262 1.25896 1.27349 1.28543 1.31651 1.36118 1.38101 1.40849 1.47340 1.49813 1.54142 1.65960 1.73252 22.41539 22.54860 22.59075 22.60059 22.61135 22.64389 22.67703 22.68058 22.68717 22.69721 22.70371 22.72765 31.48788 41.46177 41.50476</array>
                        <matrix cols="188"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13240 0.85941 0.95167 0.91161 1.12021 1.29107 1.00921 0.38941 0.50832 0.26046 1.13253 0.85923 0.96446 0.93857 0.93344 1.11385 1.32768 0.28023 0.33072 0.54556 1.16026 0.82972 0.93117 0.82034 0.74776 1.12695 0.87336 0.00871 0.26731 0.28952 1.17436 0.81391 0.72175 0.53368 0.84521 0.87547 0.85603 -0.05367 -0.07973 -0.04554 1.17433 0.81411 0.71878 0.59911 0.84583 0.88521 0.87851 0.03141 0.09265 0.07334 1.17433 0.81414 0.71987 0.58957 0.85351 0.85848 0.89806 0.03468 0.02203 0.13142 1.17433 0.81412 0.71780 0.59857 0.86087 0.89472 0.85602 0.04191 0.12181 0.02533 1.17431 0.81412 0.71817 0.68943 0.87530 0.88548 0.89300 0.12591 0.17738 0.19521 1.17431 0.81410 0.72001 0.66824 0.86670 0.91969 0.86429 0.09669 0.25024 0.14389 1.17428 0.81412 0.72002 0.66871 0.86803 0.87437 0.92039 0.08652 0.14411 0.27013 1.17430 0.81419 0.72061 0.65058 0.90802 0.88746 0.85975 0.20750 0.16399 0.06757 1.17430 0.81419 0.72086 0.64672 0.90692 0.85784 0.89099 0.20368 0.06047 0.17474 1.17430 0.81419 0.72081 0.64740 0.90202 0.87732 0.87603 0.19823 0.12540 0.11723 1.17444 0.81384 0.76823 0.41511 0.91185 0.86587 0.76462 -0.01945 0.01239 0.24673 1.17435 0.81417 0.73756 0.67288 0.95378 0.87317 0.77668 0.19754 0.15076 0.08128 0.51838 0.28156 0.51843 0.27955 0.51858 0.28122 0.51406 0.27665 0.51693 0.27832 0.51592 0.28965 0.51417 0.26593 0.51332 0.26146 0.51359 0.27163 0.51488 0.29138 0.51481 0.28363 0.51492 0.28681 0.51486 0.28811 0.51483 0.28784 0.51494 0.28755 0.51600 0.29107 0.51053 0.23028 0.49041 0.16214 0.48575 0.14790</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.433757 -0.426262 -0.055099 0.358535 -0.113288 -0.096078 -0.105473 -0.548316 -0.518161 -0.540681 -0.453966 -0.450709 -0.452935 0.046359 -0.432183 0.200064 0.202020 0.200197 0.209298 0.204742 0.194425 0.219905 0.225224 0.214781 0.193744 0.201558 0.198270 0.197026 0.197325 0.197513 0.192927 0.259189 0.347452 0.366352</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">-1.17139759e+00 -1.55174047e-01 1.68095469e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9774 -0.3944 0.4273</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0336</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1158 3.0493 0.1581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.6351 3.9606 3.6745 -8.1158 3.0493 0.1581</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.2866 -21.1151 -6.1052 14.7143 -48.0831 13.8719 6.3121 1.4171 0.8094 3.9825</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2670.0076 -821.4435 -583.7056 -216.0220 44.6300 -81.5118 19.7122 -29.7110 18.2583 -527.2889 -540.8344 -229.6490 29.3003 5.5090 6.0950</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">-672.9399383</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.17E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.168E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.6765461,2.9446381,2.731908,-6.0339028,2.2670788,0.1175755</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H19N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1713976 -0.155174 0.1680955</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023940 -0.000035850 0.000026386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000023614 0.000029423 0.000074778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000035259 -0.000033161 0.000026654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004720 0.000018218 -0.000015089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013633 -0.000025139 0.000002440</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000072862 0.000085782 0.000058709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000045514 -0.000010612 -0.000151670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000692 -0.000027786 -0.000012967</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020281 0.000045398 -0.000002079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014142 -0.000007019 0.000046681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000021145 -0.000023702 -0.000021735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000889 -0.000020758 -0.000043744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003490 0.000013877 -0.000038769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012454 0.000034999 -0.000023106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004597 0.000021586 0.000025748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014306 -0.000023198 0.000036935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007840 -0.000004433 -0.000036097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000027874 0.000009027 -0.000009324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004330 -0.000019003 0.000027321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000024815 -0.000024316 0.000042547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000768 0.000050213 0.000028190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000025545 0.000026967 0.000031319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005296 -0.000005207 -0.000046153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009745 -0.000012336 -0.000062574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000015808 -0.000037070 -0.000066924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000042803 0.000020014 0.000012309</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="3.7649923"
                        y3="-1.28648771"
                        z3="0.32275988"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.30869918"
                        y3="-1.34721121"
                        z3="0.12070753"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.22841586"
                        y3="-0.09906284"
                        z3="0.07520822"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7388495"
                        y3="1.11465508"
                        z3="-1.03256002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.93570544"
                        y3="0.34772285"
                        z3="1.37608438"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.92284652"
                        y3="-1.35321116"
                        z3="-0.49938714"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.19132521"
                        y3="1.01909339"
                        z3="-0.93776197"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.38946211"
                        y3="0.24649098"
                        z3="1.47601074"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.37795923"
                        y3="-1.45245822"
                        z3="-0.40216026"/>
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                        id="a11"
                        x3="-2.31957952"
                        y3="1.46146569"
                        z3="0.36503021"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.31301312"
                        y3="-0.24431925"
                        z3="-1.51274431"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.51311865"
                        y3="-1.00940213"
                        z3="0.89553365"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.75517607"
                        y3="-0.15495958"
                        z3="0.20648896"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5422528"
                        y3="1.12844752"
                        z3="0.44559101"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.00633377"
                        y3="1.91117521"
                        z3="-1.75498759"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.3442609"
                        y3="0.59497524"
                        z3="2.37596099"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.32393318"
                        y3="-2.32726815"
                        z3="-0.8425609"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.23037302"
                        y3="0.78800762"
                        z3="-1.93813203"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.20794411"
                        y3="2.00283436"
                        z3="-0.61338854"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02101361"
                        y3="1.20390001"
                        z3="1.85572492"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.10450345"
                        y3="-0.54265718"
                        z3="2.19917501"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.08660632"
                        y3="-2.25568329"
                        z3="0.29926512"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0550238"
                        y3="-1.72334899"
                        z3="-1.3845918"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9291849"
                        y3="2.44087723"
                        z3="0.7094535"/>
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                        id="a26"
                        x3="-3.42219891"
                        y3="1.55331104"
                        z3="0.30326138"/>
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                        id="a27"
                        x3="-3.41575615"
                        y3="-0.17788766"
                        z3="-1.60272395"/>
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                        id="a28"
                        x3="-1.91573108"
                        y3="-0.49034836"
                        z3="-2.51809875"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.26135857"
                        y3="-1.80864423"
                        z3="1.62115379"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.61884157"
                        y3="-0.95357347"
                        z3="0.83885529"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.92266266"
                        y3="1.85973839"
                        z3="1.00245717"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.45650901"
                        y3="0.9137537"
                        z3="1.01756542"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.26467454"
                        y3="1.87662818"
                        z3="-1.41884353"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.02283149"
                        y3="-2.23835387"
                        z3="0.22110362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19NO2/c14-7-11(13-15)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,14-15H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,15,5,6,7,14,4,3,1,2/E:(1,2,3)(4,5,6)(8,9,10)/CRV:11.3,13.2/rA:34OON2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3s4;s1s14;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s1;s2;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047724</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19NO2)]</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>
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                        id="a1"
                        x3="3.0366"
                        y3="1.7237"
                        z3="-0.81595"/>
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                        id="a2"
                        x3="3.76499"
                        y3="-1.28649"
                        z3="0.32276"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.3087"
                        y3="-1.34721"
                        z3="0.12071"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.22842"
                        y3="-0.09906"
                        z3="0.07521"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.73885"
                        y3="1.11465"
                        z3="-1.03256"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.93571"
                        y3="0.34772"
                        z3="1.37608"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.92285"
                        y3="-1.35321"
                        z3="-0.49939"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.19133"
                        y3="1.01909"
                        z3="-0.93776"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.38946"
                        y3="0.24649"
                        z3="1.47601"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.37796"
                        y3="-1.45246"
                        z3="-0.40216"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.31958"
                        y3="1.46147"
                        z3="0.36503"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.31301"
                        y3="-0.24432"
                        z3="-1.51274"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.51312"
                        y3="-1.0094"
                        z3="0.89553"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.75518"
                        y3="-0.15496"
                        z3="0.20649"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.54225"
                        y3="1.12845"
                        z3="0.44559"/>
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                        id="a16"
                        x3="-2.00633"
                        y3="1.91118"
                        z3="-1.75499"/>
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                        id="a17"
                        x3="-2.34426"
                        y3="0.59498"
                        z3="2.37596"/>
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                        id="a18"
                        x3="-2.32393"
                        y3="-2.32727"
                        z3="-0.84256"/>
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                        id="a19"
                        x3="0.23037"
                        y3="0.78801"
                        z3="-1.93813"/>
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                        id="a20"
                        x3="0.20794"
                        y3="2.00283"
                        z3="-0.61339"/>
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                        id="a21"
                        x3="0.02101"
                        y3="1.2039"
                        z3="1.85573"/>
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                        id="a22"
                        x3="-0.1045"
                        y3="-0.54266"
                        z3="2.19917"/>
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                        id="a23"
                        x3="-0.08661"
                        y3="-2.25568"
                        z3="0.29927"/>
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                        id="a24"
                        x3="0.05502"
                        y3="-1.72335"
                        z3="-1.38459"/>
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                        id="a25"
                        x3="-1.92919"
                        y3="2.44088"
                        z3="0.70945"/>
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                        id="a26"
                        x3="-3.4222"
                        y3="1.55331"
                        z3="0.30326"/>
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                        id="a27"
                        x3="-3.41576"
                        y3="-0.17789"
                        z3="-1.60272"/>
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                        id="a28"
                        x3="-1.91573"
                        y3="-0.49035"
                        z3="-2.5181"/>
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                        id="a29"
                        x3="-2.26136"
                        y3="-1.80864"
                        z3="1.62115"/>
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                        id="a30"
                        x3="-3.61884"
                        y3="-0.95357"
                        z3="0.83886"/>
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                        id="a31"
                        x3="1.92266"
                        y3="1.85974"
                        z3="1.00246"/>
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                        id="a32"
                        x3="3.45651"
                        y3="0.91375"
                        z3="1.01757"/>
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                        id="a33"
                        x3="2.26467"
                        y3="1.87663"
                        z3="-1.41884"/>
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                        id="a34"
                        x3="4.02283"
                        y3="-2.23835"
                        z3="0.2211"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H19NO2/c14-7-11(13-15)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,14-15H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,15,5,6,7,14,4,3,1,2/E:(1,2,3)(4,5,6)(8,9,10)/CRV:11.3,13.2/rA:34OON2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3s4;s1s14;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s1;s2;/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-16008.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=000047724-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000047724</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000457 0.000130 0.097322 0.020968</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.547709e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1101.3599843905</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="3.0366"
                                 y3="1.723701"
                                 z3="-0.81595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.764992"
                                 y3="-1.286488"
                                 z3="0.32276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.308699"
                                 y3="-1.347211"
                                 z3="0.120708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.228416"
                                 y3="-0.099063"
                                 z3="0.075208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.738849"
                                 y3="1.114655"
                                 z3="-1.03256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.935705"
                                 y3="0.347723"
                                 z3="1.376084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.922847"
                                 y3="-1.353211"
                                 z3="-0.499387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.191325"
                                 y3="1.019093"
                                 z3="-0.937762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.389462"
                                 y3="0.246491"
                                 z3="1.476011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.377959"
                                 y3="-1.452458"
                                 z3="-0.40216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.31958"
                                 y3="1.461466"
                                 z3="0.36503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.313013"
                                 y3="-0.244319"
                                 z3="-1.512744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.513119"
                                 y3="-1.009402"
                                 z3="0.895534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.755176"
                                 y3="-0.15496"
                                 z3="0.206489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.542253"
                                 y3="1.128448"
                                 z3="0.445591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.006334"
                                 y3="1.911175"
                                 z3="-1.754988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.344261"
                                 y3="0.594975"
                                 z3="2.375961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.323933"
                                 y3="-2.327268"
                                 z3="-0.842561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.230373"
                                 y3="0.788008"
                                 z3="-1.938132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.207944"
                                 y3="2.002834"
                                 z3="-0.613389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.021014"
                                 y3="1.2039"
                                 z3="1.855725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.104503"
                                 y3="-0.542657"
                                 z3="2.199175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.086606"
                                 y3="-2.255683"
                                 z3="0.299265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.055024"
                                 y3="-1.723349"
                                 z3="-1.384592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.929185"
                                 y3="2.440877"
                                 z3="0.709453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.422199"
                                 y3="1.553311"
                                 z3="0.303261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.415756"
                                 y3="-0.177888"
                                 z3="-1.602724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.915731"
                                 y3="-0.490348"
                                 z3="-2.518099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.261359"
                                 y3="-1.808644"
                                 z3="1.621154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.618842"
                                 y3="-0.953573"
                                 z3="0.838855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.922663"
                                 y3="1.859738"
                                 z3="1.002457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.456509"
                                 y3="0.913754"
                                 z3="1.017565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.264675"
                                 y3="1.876628"
                                 z3="-1.418844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.022831"
                                 y3="-2.238354"
                                 z3="0.221104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c14-7-11(13-15)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,14-15H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,15,5,6,7,14,4,3,1,2/E:(1,2,3)(4,5,6)(8,9,10)/CRV:11.3,13.2/rA:34OON2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3s4;s1s14;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.299766 0.000000 3.292061 1.471496 0.000000 3.464467 3.738801 2.426421 0.000000 4.819001 6.155863 4.875803 2.563278 0.000000 5.605546 6.023129 4.739592 2.564238 2.535449 0.000000 5.844973 5.747338 4.276744 2.555578 2.531500 2.531943 0.000000 3.306178 4.749428 3.601371 1.566066 1.553367 2.974472 2.969540 0.000000 4.378714 4.575970 3.414206 1.569532 2.977832 1.552772 2.968588 2.542139 0.000000 4.681711 4.209168 2.739087 1.557963 2.973129 2.971427 1.551123 2.535797 2.532605 0.000000 5.491097 6.676455 5.419347 3.001921 1.552670 1.552422 2.971030 2.534251 2.536888 3.584610 0.000000 5.742559 6.434076 5.024416 3.000259 1.551467 2.972911 1.552019 2.535424 3.587980 2.537209 2.536884 0.000000 6.418599 6.310271 4.895345 3.002943 2.971306 1.551168 1.553200 3.586989 2.534589 2.537561 2.534577 2.534797 0.000000 2.493350 2.309380 1.317273 1.533413 3.918594 3.904260 3.932165 2.544912 2.524346 2.569868 4.386525 4.417455 4.407176 0.000000 1.479929 2.709630 2.507785 2.645337 4.529123 4.639769 5.195068 3.065628 3.230258 3.988408 4.873891 5.412317 5.507235 1.524400 0.000000 5.133042 6.917390 5.723183 3.519202 1.108104 3.500426 3.498531 2.181267 3.978040 3.974390 2.189712 2.190637 3.976414 4.718608 5.113204 0.000000 6.357357 6.714053 5.523431 3.520486 3.500658 1.108064 3.498663 3.974389 2.180044 3.971937 2.189808 3.978369 2.189567 4.698340 5.280998 4.348714 0.000000 6.719105 6.286192 4.832150 3.510225 3.496463 3.496953 1.107892 3.969284 3.967643 2.178545 3.976531 2.188136 2.189415 4.739046 6.105823 4.347159 4.347275 0.000000 3.163815 4.680673 3.621798 2.200099 2.191938 3.983688 3.360232 1.109941 3.511952 2.783696 3.501480 2.777673 4.334408 2.795284 3.338087 2.509563 5.027664 4.174889 0.000000 2.849604 4.934431 4.021800 2.211912 2.180497 3.360450 3.976972 1.110126 2.794142 3.510975 2.763831 3.494819 4.330658 2.778885 2.708318 2.492925 4.175168 5.021225 1.797568 0.000000 4.062241 4.750725 3.840827 2.216071 3.383382 2.189028 3.982959 2.807634 1.108740 3.509054 2.786914 4.346447 3.498929 2.752053 2.889778 4.200908 2.497191 5.024806 3.822322 2.601877 0.000000 4.908552 4.364311 3.284947 2.195187 3.982698 2.196260 3.353447 3.505278 1.107665 2.769379 3.505305 4.329534 2.778266 2.753091 3.587892 5.027291 2.518328 4.166877 4.358913 3.806266 1.784425 0.000000 5.180117 3.971737 2.568013 2.190993 3.982818 3.369930 2.196379 3.502194 2.781605 1.105466 4.336784 3.505118 2.792260 2.795318 4.287733 5.026730 4.187592 2.512871 3.790841 4.365165 3.795111 2.558210 0.000000 4.592962 4.107281 2.736139 2.190750 3.375822 3.984178 2.198309 2.789504 3.501555 1.107262 4.340849 2.794915 3.507713 2.807472 4.203406 4.194777 5.027221 2.513554 2.577609 3.808225 4.366875 3.776621 1.771670 0.000000 5.244065 6.816629 5.714533 3.392463 2.197658 2.196755 3.982014 2.784770 2.788133 4.335902 1.109180 3.506531 3.504287 4.534960 4.667532 2.521905 2.521288 5.029889 3.795441 2.551296 2.578241 3.801343 5.061722 5.065855 0.000000 6.557267 7.727907 6.425694 4.013644 2.193286 2.194096 3.367517 3.502010 3.504371 4.335858 1.108160 2.785613 2.782932 5.452776 5.981259 2.523713 2.525162 4.192611 4.353253 3.770976 3.793145 4.358288 5.063065 5.067191 1.783776 0.000000 6.772588 7.516623 6.091545 4.012687 2.192663 3.367509 2.197160 3.503126 4.337875 3.506293 2.785882 1.108400 2.783426 5.478350 6.434282 2.524646 4.192297 2.527797 3.786781 4.343447 5.067701 5.054888 4.360967 3.805568 3.796576 2.574853 0.000000 5.685500 6.401166 5.054041 3.387582 2.194117 3.983393 2.195400 2.783784 4.338818 2.787041 3.505011 1.108649 3.504166 4.583822 5.592636 2.521480 5.031241 2.519590 2.564433 3.788650 5.074623 5.053311 3.794687 2.586311 4.359972 3.795532 1.784830 0.000000 6.818013 6.186710 4.832152 3.392874 3.982574 2.194545 2.195155 4.339261 2.783639 2.787089 3.503549 3.503013 1.108465 4.568205 5.751795 5.029953 2.520712 2.518487 5.061605 5.061423 3.786776 2.566877 2.583948 3.795710 4.358895 3.793037 3.792807 4.357841 0.000000 7.362139 7.409331 5.983847 4.014317 3.363649 2.194296 2.197044 4.335395 3.503572 3.506042 2.782985 2.781771 1.108581 5.469711 6.515256 4.187480 2.526906 2.528040 5.055810 5.049123 4.351697 3.790765 3.803070 4.362747 3.793939 2.570991 2.569871 3.792665 1.784908 0.000000 2.136812 3.708760 3.348287 2.750848 4.254775 4.160864 5.231302 2.989996 2.858801 4.270416 4.308313 5.356701 5.283896 2.172700 1.108502 4.800330 4.657551 6.242491 3.558021 2.360444 2.185053 3.363486 4.633393 4.693036 3.906444 5.399104 6.279937 5.714060 5.598737 6.216893 0.000000 2.047954 2.327870 2.689569 3.512039 5.588839 5.433682 6.031397 4.140180 3.930255 4.724164 5.838578 6.405543 6.272948 2.166686 1.099596 6.206815 5.966221 6.883153 4.377203 3.794638 3.548144 4.024691 4.807801 4.928973 5.606491 6.945206 7.435430 6.582810 6.361587 7.319798 1.802165 0.000000 0.991330 3.910171 3.572855 3.206540 4.093656 5.271846 5.367737 2.645514 4.252291 4.370352 4.936594 5.046034 6.042585 2.651159 2.028039 4.284356 6.106183 6.249813 2.364982 2.212426 4.026087 4.955402 5.055335 4.224164 4.736717 5.950690 6.043355 4.928157 6.580866 6.908185 2.445395 2.878139 0.000000 4.212602 0.991395 1.934545 4.358375 6.783163 6.597418 6.054228 5.450967 5.217047 4.513651 7.344083 6.864789 6.684596 3.079449 3.684815 7.581185 7.294589 6.435892 5.310735 5.765190 5.525906 4.880885 4.110217 4.311262 7.586843 8.355354 7.931232 6.769437 6.452584 7.773509 4.670715 3.300130 4.765881 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H19NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.980555"
                                 y3="1.855647"
                                 z3="-0.472186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.737253"
                                 y3="-1.322356"
                                 z3="-0.007254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.278711"
                                 y3="-1.349212"
                                 z3="-0.200219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.192479"
                                 y3="-0.134725"
                                 z3="0.045095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.794575"
                                 y3="1.272362"
                                 z3="-0.756223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.956297"
                                 y3="0.010342"
                                 z3="1.436869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.960562"
                                 y3="-1.25369"
                                 z3="-0.756972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.245528"
                                 y3="1.169911"
                                 z3="-0.702325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.408437"
                                 y3="-0.098748"
                                 z3="1.49459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.414102"
                                 y3="-1.360276"
                                 z3="-0.701452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.358396"
                                 y3="1.310515"
                                 z3="0.689956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.368961"
                                 y3="0.042187"
                                 z3="-1.50709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.533945"
                                 y3="-1.217972"
                                 z3="0.686076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.721068"
                                 y3="-0.206307"
                                 z3="0.14331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.505509"
                                 y3="1.002709"
                                 z3="0.640028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.075086"
                                 y3="2.202125"
                                 z3="-1.289843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.352751"
                                 y3="0.03684"
                                 z3="2.471242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.361795"
                                 y3="-2.135567"
                                 z3="-1.294308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.163989"
                                 y3="1.15941"
                                 z3="-1.733904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.153597"
                                 y3="2.065229"
                                 z3="-0.181283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.002739"
                                 y3="0.759174"
                                 z3="2.063984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.110477"
                                 y3="-1.021338"
                                 z3="2.030286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.109972"
                                 y3="-2.291963"
                                 z3="-0.190062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.007112"
                                 y3="-1.413402"
                                 z3="-1.724088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.967861"
                                 y3="2.197283"
                                 z3="1.229777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.46213"
                                 y3="1.405502"
                                 z3="0.66224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.473077"
                                 y3="0.118325"
                                 z3="-1.567766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.983857"
                                 y3="0.017966"
                                 z3="-2.546422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.269103"
                                 y3="-2.151184"
                                 z3="1.222424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.640555"
                                 y3="-1.159283"
                                 z3="0.655724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.890056"
                                 y3="1.594717"
                                 z3="1.346796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.42816"
                                 y3="0.678052"
                                 z3="1.142446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.200089"
                                 y3="2.127523"
                                 z3="-1.019626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.997962"
                                 y3="-2.2291"
                                 z3="-0.311738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c14-7-11(13-15)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,14-15H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,15,5,6,7,14,4,3,1,2/E:(1,2,3)(4,5,6)(8,9,10)/CRV:11.3,13.2/rA:34OON2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3s4;s1s14;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1164448 0.4339874 0.3934301</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= 8256 NPrTT= 41413 LenC2= 7852 LenP2D= 27012.</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= 188 RedAO= T EigKep= 1.32D-03 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34.</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">-672.632541031995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.648992938770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016451906775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.904352391786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255359453016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.912092713458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007740321671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.937306179746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025213466288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939727576534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002421396788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.940072199328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000344622794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.940107017484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034818156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.940110141974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003124489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939949275817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000160866157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939949889508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000613691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939949869022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939949917988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939949921836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939949922133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939949922227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939949922215</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">-672.939949922</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">6.695430293821e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.771499171703e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.327656208008e+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=161327399.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127598 IEndB=      127598 NGot=  4160749568 MDV=  4002797710</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4002797710 LenY=  4002761925</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=  17766 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 4160749036 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=161209681.</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= 17766 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 1.72D+02 5.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 4.97D+01 2.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 6.96D-02 5.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 2.50D-05 4.68D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 2.29D-09 5.03D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 1.46D-13 2.76D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 464 with 105 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 134.62 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">159.581 -9.042 130.581 -0.436 1.887 113.710</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">251.788 -25.737 238.587 -4.494 6.291 195.228</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">PT1630.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T00:58:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.79251 -18.75739 -14.04458 -9.94451 -9.93622 -9.92249 -9.90342 -9.90107 -9.90106 -9.89660 -9.89537 -9.89074 -9.88819 -9.88716 -9.88396 -0.97190 -0.92082 -0.80782 -0.78076 -0.70078 -0.69707 -0.69310 -0.63780 -0.60405 -0.59883 -0.55407 -0.52634 -0.52409 -0.48821 -0.46312 -0.45910 -0.42772 -0.41261 -0.40369 -0.40295 -0.40083 -0.39233 -0.37095 -0.36248 -0.35963 -0.35799 -0.34768 -0.34539 -0.34122 -0.32740 -0.29571 -0.29127 -0.28925 -0.28661 -0.28563 -0.27933 -0.25082 -0.24602 -0.24409 -0.23464 -0.21234 -0.20580</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.05173 0.02274 0.04872 0.06878 0.07931 0.09423 0.09865 0.10334 0.10749 0.11184 0.11476 0.12376 0.13210 0.13987 0.14640 0.15244 0.15560 0.16160 0.17209 0.18027 0.18471 0.18896 0.19250 0.19639 0.20232 0.20671 0.21215 0.21598 0.22308 0.22682 0.22736 0.24322 0.26504 0.26785 0.27091 0.27874 0.28760 0.28950 0.30068 0.31128 0.31820 0.34122 0.34769 0.35652 0.36575 0.38188 0.38968 0.39680 0.40776 0.42174 0.43176 0.44391 0.45270 0.45966 0.46688 0.47160 0.49065 0.50042 0.50356 0.51650 0.51977 0.52881 0.53495 0.53993 0.54508 0.57499 0.58208 0.60262 0.61629 0.67393 0.68341 0.69931 0.70404 0.71152 0.72182 0.72734 0.79509 0.80483 0.81582 0.83217 0.85845 0.88219 0.89994 0.93579 0.94066 0.94262 0.95649 0.97490 1.01966 1.02570 1.04227 1.05064 1.06586 1.06997 1.09320 1.09900 1.13113 1.14031 1.17692 1.18192 1.20325 1.21659 1.23015 1.23261 1.25893 1.27349 1.28546 1.31650 1.36119 1.38104 1.40847 1.47343 1.49812 1.54142 1.65960 1.73253 22.41539 22.54860 22.59075 22.60059 22.61135 22.64389 22.67703 22.68057 22.68717 22.69720 22.70371 22.72764 31.48788 41.46178 41.50477</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.433775 -0.426258 -0.055110 0.357649 -0.114057 -0.096310 -0.104292 -0.547223 -0.517884 -0.541262 -0.453372 -0.451120 -0.453281 0.046503 -0.432149 0.200133 0.202084 0.200085 0.209180 0.204680 0.194465 0.219880 0.225284 0.214833 0.193718 0.201452 0.198328 0.197115 0.197299 0.197505 0.192951 0.259167 0.347440 0.366343</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.086335 -0.059915 -0.055110 0.357649 0.086077 0.105773 0.095793 -0.133362 -0.103540 -0.101144 -0.058203 -0.055677 -0.058477 0.046503 0.019969</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">-1.16850086e+00 -1.95631196e-01 1.45131871e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.59581293e+02 -9.04178943e+00 1.30581282e+02 -4.35507538e-01 1.88739170e+00 1.13709502e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
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                        x3="-1.915731"
                        y3="-0.490348"
                        z3="-2.518099"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.261359"
                        y3="-1.808644"
                        z3="1.621154"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.618842"
                        y3="-0.953573"
                        z3="0.838855"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.922663"
                        y3="1.859738"
                        z3="1.002457"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.456509"
                        y3="0.913754"
                        z3="1.017565"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.264675"
                        y3="1.876628"
                        z3="-1.418844"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.022831"
                        y3="-2.238354"
                        z3="0.221104"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19NO2/c14-7-11(13-15)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,14-15H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,15,5,6,7,14,4,3,1,2/E:(1,2,3)(4,5,6)(8,9,10)/CRV:11.3,13.2/rA:34OON2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3s4;s1s14;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
