<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005595</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-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.5159"
                        y3="0.7078"
                        z3="0.3483"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.3472"
                        y3="-1.4258"
                        z3="0.3980"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.3171"
                        y3="0.2956"
                        z3="-0.9645"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.2692"
                        y3="2.0226"
                        z3="-0.1524"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.6992"
                        y3="-1.0227"
                        z3="-0.7267"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.2808"
                        y3="0.9174"
                        z3="0.3728"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.3046"
                        y3="-1.4961"
                        z3="0.5994"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.6910"
                        y3="-0.2076"
                        z3="1.3297"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.1823"
                        y3="-0.7748"
                        z3="-0.6100"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8237"
                        y3="1.3648"
                        z3="0.6026"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8311"
                        y3="0.1962"
                        z3="0.5271"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.6703"
                        y3="0.1968"
                        z3="-1.5058"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.4829"
                        y3="-0.2160"
                        z3="0.3013"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8001"
                        y3="0.4432"
                        z3="0.1137"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.0380"
                        y3="-0.1894"
                        z3="0.0230"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.9313"
                        y3="1.7815"
                        z3="0.0086"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9693"
                        y3="0.8372"
                        z3="-0.1473"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.4965"
                        y3="-1.5212"
                        z3="0.0639"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.3418"
                        y3="0.5976"
                        z3="-0.2793"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8666"
                        y3="-1.7759"
                        z3="-0.0667"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.7732"
                        y3="-0.7312"
                        z3="-0.2356"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.8841"
                        y3="-1.7319"
                        z3="-1.5414"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.9388"
                        y3="1.7897"
                        z3="0.4549"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6120"
                        y3="-2.1065"
                        z3="1.1880"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.2036"
                        y3="-2.0980"
                        z3="0.4209"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.7742"
                        y3="-0.1951"
                        z3="1.4990"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.2045"
                        y3="-0.1310"
                        z3="2.3076"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.7096"
                        y3="-1.7509"
                        z3="-0.4648"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7965"
                        y3="-0.3895"
                        z3="-1.5638"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.5510"
                        y3="2.1290"
                        z3="-0.1382"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.7275"
                        y3="1.8559"
                        z3="1.5791"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.8580"
                        y3="-0.3368"
                        z3="1.4868"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.6456"
                        y3="-0.2808"
                        z3="-2.4916"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.0891"
                        y3="1.1983"
                        z3="-1.6531"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.3619"
                        y3="-0.3691"
                        z3="-0.8734"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.2302"
                        y3="2.6045"
                        z3="0.0284"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.6840"
                        y3="2.9380"
                        z3="-0.2593"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.8090"
                        y3="-2.3515"
                        z3="0.1944"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.0484"
                        y3="1.4102"
                        z3="-0.4108"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.2261"
                        y3="-2.8010"
                        z3="-0.0360"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.8330"
                        y3="-0.9517"
                        z3="-0.3351"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,18,19,7,8,9,10,16,5,6,11,15,14,17,13,4,3,2,1/E:(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s5;s6;s1s9s10;s3;s1s2;s13;s14;s4s14;s4s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s4;s18;s19;s20;s21;/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-9279.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=000005595.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005595</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">11 13 13 5 6 12 16 17 37 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 16 17 18 36 19 20 38 21 39 21 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4225 1.3613 1.2212 1.4752 1.4752 1.4608 1.369 1.3767 1.0107 1.5327 1.5414 1.0959 1.5328 1.5415 1.0957 1.5306 1.0949 1.0965 1.0964 1.0949 1.536 1.0942 1.0987 1.5351 1.0987 1.0973 1.0981 1.0957 1.0955 1.0948 1.4848 1.3931 1.3488 1.3965 1.4091 1.0813 1.3995 1.3997 1.0859 1.3978 1.0848 1.3935 1.0867 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 5 5 6 16 16 17 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 11 11 28 6 6 6 11 11 30 1 1 1 9 9 10 3 3 3 33 33 34 1 1 2 13 13 15 14 14 17 4 4 14 4 4 15 15 15 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">13 6 12 12 17 37 37 7 9 22 9 22 22 8 10 23 10 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 9 10 32 10 32 32 33 34 35 34 35 35 2 14 14 15 16 16 17 18 18 14 36 36 15 19 19 20 38 38 21 39 39 21 40 40 20 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">116.0171 102.7224 112.7863 112.7808 110.1765 124.9648 124.8587 104.4798 106.3003 112.8188 111.8927 112.1291 109.0507 104.4756 106.304 112.8732 111.8958 112.136 108.9909 104.6263 112.7969 110.6427 111.8703 109.4377 107.4652 104.6209 110.6349 112.7868 109.4308 111.8917 107.4733 112.5027 106.96 109.648 111.5259 109.9203 106.0425 112.5152 109.6321 110.2092 109.6233 109.1347 105.4845 110.2255 109.2826 107.8828 111.7037 109.5458 108.0997 109.9982 110.0067 113.9612 106.6269 107.9781 107.9829 126.0148 110.7293 123.2558 126.5046 122.4542 111.0413 105.4682 135.759 118.7728 106.1991 120.1174 133.6836 107.1149 130.2245 122.6606 119.1951 121.3439 119.461 117.5481 121.4641 120.9878 120.7791 119.5265 119.6944 121.0443 119.3978 119.5579</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">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 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">13 13 13 11 11 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 17 17 37 37 16 16 37 37 3 3 3 9 9 9 22 22 22 3 3 3 7 7 7 22 22 22 3 3 3 10 10 10 23 23 23 3 3 3 8 8 8 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 2 2 13 13 16 16 13 13 15 15 14 14 18 18 14 14 17 17 4 4 15 15 15 15 38 38 17 17 39 39 18 18 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">11 11 11 13 13 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">9 10 32 2 14 7 9 22 7 9 22 8 10 23 8 10 23 33 34 35 33 34 35 14 36 14 36 15 19 15 19 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 6 26 27 6 26 27 6 26 27 1 10 32 1 10 32 1 10 32 1 9 32 1 9 32 1 9 32 15 16 15 16 17 18 17 18 4 36 4 36 4 19 4 19 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-58.6718 178.2058 60.9007 0.0015 -179.9425 42.2174 -76.2557 164.2731 -79.4774 162.0494 42.5782 -42.2193 76.257 -164.3115 79.4793 -162.0444 -42.6128 -63.5133 179.3211 57.8976 -179.3303 63.5041 -57.9194 -0.0109 179.9937 -179.9914 0.0132 0.0116 179.9996 179.9922 -0.0199 -25.6938 -147.5164 92.0706 88.9 -32.9225 -153.3355 -148.201 89.9764 -30.4366 58.9587 -178.2515 -63.6907 -54.5113 68.2785 -177.1607 -179.1404 -56.3506 58.2102 25.7017 -92.0477 147.5412 -88.8956 153.3549 32.9439 148.2764 30.5269 -89.8841 -58.9709 63.295 178.976 54.4977 176.7637 -67.5554 179.0943 -58.6398 57.0412 -0.0052 118.5644 -122.4304 122.4235 -119.0068 -0.0016 -118.5903 -0.0207 118.9846 -162.302 -40.605 79.1392 77.5113 -160.7917 -41.0475 -39.8058 81.8911 -158.3647 162.8474 40.6079 -79.9843 40.5765 -81.663 157.7448 -74.4931 163.2673 42.6751 179.9071 -0.0632 -0.0388 179.9909 -179.9721 0.0313 0.0011 -179.9956 179.9803 -0.0251 0.0059 -179.9995 -0.0076 -179.9966 179.9898 0.0007 -179.999 0.0047 0.0047 -179.9916 -179.9905 0.0136 -0.0042 179.9999 -0.0066 -179.9958 179.9898 0.0006 0.0023 -179.9991 179.9982 -0.0032 0.0031 -179.9955 179.9922 -0.0063</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13861 NPrTT= 70626 LenC2= 11721 LenP2D= 37437.</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= 250 RedAO= T EigKep= 5.81D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 246</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="117">0.00429 0.00463 0.00505 0.00888 0.00967 0.01120 0.01813 0.01918 0.01988 0.02048 0.02052 0.02088 0.02097 0.02106 0.02121 0.02129 0.02142 0.02150 0.02197 0.02333 0.02483 0.02550 0.03016 0.03366 0.03614 0.04147 0.04261 0.04462 0.04737 0.04953 0.05086 0.05330 0.05377 0.05574 0.05867 0.05927 0.06672 0.06757 0.06923 0.06931 0.06953 0.07185 0.07638 0.07787 0.07882 0.08289 0.08409 0.08693 0.09465 0.09905 0.11491 0.14816 0.15439 0.15559 0.15962 0.16000 0.16000 0.16000 0.16002 0.16011 0.16022 0.16096 0.17726 0.17913 0.21983 0.22418 0.22588 0.24127 0.24506 0.24810 0.25035 0.25078 0.25856 0.26186 0.26241 0.26909 0.27190 0.28523 0.28638 0.30510 0.31461 0.31836 0.33118 0.33832 0.33860 0.33979 0.34054 0.34074 0.34115 0.34155 0.34162 0.34194 0.34234 0.34249 0.34259 0.34317 0.34494 0.35162 0.35192 0.35297 0.35413 0.35845 0.37074 0.39225 0.41332 0.42038 0.42955 0.44291 0.45357 0.45815 0.45865 0.46466 0.47791 0.48765 0.53201 0.54700 0.92017</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.75918076D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00043190 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="256">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D127 D128 D129 D130</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="256">2.82783 2.66038 2.38375 2.83614 2.83515 2.80010 2.62493 2.66220 1.92417 2.97558 2.92955 2.08617 2.97610 2.93067 2.08628 2.96138 2.08683 2.08702 2.08720 2.08764 2.91850 2.08781 2.08818 2.90795 2.08746 2.09029 2.08988 2.08749 2.08770 2.11066 2.76383 2.75251 2.64971 2.71480 2.67999 2.05459 2.66619 2.66277 2.06641 2.66519 2.07043 2.69519 2.07043 2.07050 2.03311 1.76582 1.98690 1.98499 1.91497 2.18416 2.18406 1.83407 1.87499 1.91918 1.95565 1.96357 1.91281 1.83336 1.87568 1.91971 1.95641 1.96340 1.91179 1.81140 1.94721 1.93115 1.96375 1.93852 1.87289 1.81208 1.93008 1.95099 1.93870 1.96202 1.87117 1.92243 1.93417 1.88980 1.91560 1.90283 1.89840 1.92311 1.89132 1.93270 1.90568 1.91971 1.89060 1.92421 1.85894 1.86669 1.95945 1.91149 1.94026 1.90336 1.90374 2.00633 1.87985 1.88321 1.88346 2.14569 1.94651 2.19098 2.20567 2.20698 1.87053 1.86537 2.33622 2.08159 1.90467 2.13566 2.24286 1.86924 2.27351 2.14044 2.06682 2.08999 2.12637 2.04310 2.12790 2.11219 2.11917 2.08672 2.07730 2.11525 2.08367 2.08427 -1.44041 2.71266 0.63651 -0.01860 3.12521 0.77152 -1.31383 2.88875 -1.36472 2.83311 0.75251 -0.77186 1.31434 -2.88875 1.36571 -2.83128 -0.75119 -1.11132 3.12314 1.00560 -3.12187 1.11259 -1.00494 0.00051 -3.14074 3.14040 -0.00085 -0.00066 3.13933 -3.14055 -0.00055 -0.47250 -2.59124 1.60812 1.55821 -0.56053 -2.64436 -2.56040 1.60403 -0.47979 1.07553 -3.08449 -1.00373 -0.93032 1.19285 -3.00958 -3.12298 -0.99981 1.08095 0.47431 -1.60636 2.59341 -1.55718 2.64533 0.56192 2.56233 0.48165 -1.60176 -1.07753 1.00651 3.07782 0.92827 3.01232 -1.19956 3.12050 -1.07864 0.99267 -0.00101 2.07376 -2.11271 2.10663 -2.10179 -0.00507 -2.07657 -0.00181 2.09491 -2.87034 -0.80075 1.36345 1.27868 -2.93492 -0.77073 -0.79905 1.27054 -2.84845 2.90851 0.80085 -1.34725 0.83322 -1.27444 2.86064 -1.23916 2.93636 0.78826 -3.12775 0.00966 0.01612 -3.12965 3.13782 -0.00084 -0.00025 -3.13891 -3.13822 0.00300 -0.00015 3.14107 0.00055 -3.13959 3.13972 -0.00042 3.13796 -0.00323 -0.00041 3.14158 -3.13901 0.00203 0.00077 -3.14137 0.00088 -3.14052 -3.14112 0.00066 -0.00030 3.14091 -3.14134 -0.00014 -0.00053 3.14145 3.14087 -0.00034</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">0.000076 0.000010 0.003187 0.000432</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.270646e-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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">11 13 13 5 6 12 16 17 37 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 16 17 18 36 19 20 38 21 39 21 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4964 1.4078 1.2614 1.5008 1.5003 1.4817 1.3891 1.4088 1.0182 1.5746 1.5503 1.104 1.5749 1.5508 1.104 1.5671 1.1043 1.1044 1.1045 1.1047 1.5444 1.1048 1.105 1.5388 1.1046 1.1061 1.1059 1.1047 1.1048 1.1169 1.4626 1.4566 1.4022 1.4366 1.4182 1.0872 1.4109 1.4091 1.0935 1.4104 1.0956 1.4262 1.0956 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 5 5 6 16 16 17 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 11 11 28 6 6 6 11 11 30 1 1 1 9 9 10 3 3 3 33 33 34 1 1 2 13 13 15 14 14 17 4 4 14 4 4 15 15 15 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">13 6 12 12 17 37 37 7 9 22 9 22 22 8 10 23 10 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 9 10 32 10 32 32 33 34 35 34 35 35 2 14 14 15 16 16 17 18 18 14 36 36 15 19 19 20 38 38 21 39 39 21 40 40 20 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">116.4887 101.1741 113.8411 113.7316 109.7195 125.1432 125.1373 105.0846 107.4289 109.9609 112.0506 112.5043 109.5958 105.0439 107.4685 109.9913 112.0939 112.4947 109.5378 103.7857 111.567 110.647 112.5145 111.069 107.3089 103.8246 110.5853 111.7834 111.0791 112.4157 107.2102 110.1469 110.82 108.2775 109.756 109.0241 108.7705 110.1863 108.3647 110.7358 109.1874 109.9914 108.3235 110.2491 106.5096 106.9536 112.268 109.5204 111.1688 109.0547 109.0765 114.9544 107.7077 107.9001 107.9143 122.9389 111.5271 125.5338 126.3754 126.4509 107.1734 106.878 133.8553 119.2665 109.1297 122.364 128.5063 107.0995 130.2622 122.6382 118.4202 119.7478 121.832 117.0609 121.9196 121.0195 121.4195 119.5602 119.0203 121.1947 119.3853 119.42</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="129">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 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">13 13 13 11 11 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 17 17 37 37 16 16 37 37 3 3 3 9 9 9 22 22 22 3 3 3 7 7 7 22 22 22 3 3 3 10 10 10 23 23 23 3 3 3 8 8 8 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 2 2 13 13 16 16 13 13 15 15 14 14 18 18 14 14 17 17 4 4 15 15 15 15 38 38 17 17 39 39 18 18 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">11 11 11 13 13 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">9 10 32 2 14 7 9 22 7 9 22 8 10 23 8 10 23 33 34 35 33 34 35 14 36 14 36 15 19 15 19 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 6 26 27 6 26 27 6 26 27 1 10 32 1 10 32 1 10 32 1 9 32 1 9 32 1 9 32 15 16 15 16 17 18 17 18 4 36 4 36 4 19 4 19 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-82.5295 155.4237 36.4694 -1.0655 179.0614 44.2048 -75.2771 165.5131 -78.1928 162.3252 43.1154 -44.2243 75.306 -165.5135 78.2493 -162.2203 -43.0398 -63.6741 178.9428 57.6169 -178.87 63.7469 -57.5791 0.0293 -179.951 179.9314 -0.049 -0.038 179.8704 -179.9401 -0.0317 -27.072 -148.4673 92.1383 89.2789 -32.1163 -151.5108 -146.7004 91.9044 -27.4901 61.623 -176.7282 -57.5095 -53.3035 68.3452 -172.4361 -178.9335 -57.2848 61.934 27.1762 -92.0376 148.5916 -89.2197 151.5664 32.1957 146.8106 27.5967 -91.774 -61.7381 57.6689 176.3462 53.1861 172.5931 -68.7296 178.7913 -61.8017 56.8756 -0.058 118.8175 -121.0495 120.7007 -120.4238 -0.2907 -118.979 -0.1035 120.0295 -164.4582 -45.8796 78.1197 73.2627 -168.1587 -44.1593 -45.782 72.7966 -163.2041 166.6455 45.8854 -77.1918 47.7398 -73.0203 163.9025 -70.9989 168.241 45.1638 -179.2071 0.5535 0.9238 -179.3155 179.7839 -0.048 -0.0146 -179.8465 -179.8068 0.172 -0.0086 179.9702 0.0318 -179.8852 179.8928 -0.0242 179.7919 -0.185 -0.0237 -180.0006 -179.852 0.1165 0.0441 -179.9875 0.0506 -179.9383 -179.9731 0.0381 -0.0169 179.9609 -179.9857 -0.0079 -0.0305 179.9916 179.9584</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.5159"
                                 y3="0.7078"
                                 z3="0.3483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.3472"
                                 y3="-1.4258"
                                 z3="0.3980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.3171"
                                 y3="0.2956"
                                 z3="-0.9645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.2692"
                                 y3="2.0226"
                                 z3="-0.1524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.6992"
                                 y3="-1.0227"
                                 z3="-0.7267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.2808"
                                 y3="0.9174"
                                 z3="0.3728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.3046"
                                 y3="-1.4961"
                                 z3="0.5994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.6910"
                                 y3="-0.2076"
                                 z3="1.3297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.1823"
                                 y3="-0.7748"
                                 z3="-0.6100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.8237"
                                 y3="1.3648"
                                 z3="0.6026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.8311"
                                 y3="0.1962"
                                 z3="0.5271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.6703"
                                 y3="0.1968"
                                 z3="-1.5058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.4829"
                                 y3="-0.2160"
                                 z3="0.3013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.8001"
                                 y3="0.4432"
                                 z3="0.1137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.0380"
                                 y3="-0.1894"
                                 z3="0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.9313"
                                 y3="1.7815"
                                 z3="0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9693"
                                 y3="0.8372"
                                 z3="-0.1473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.4965"
                                 y3="-1.5212"
                                 z3="0.0639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.3418"
                                 y3="0.5976"
                                 z3="-0.2793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.8666"
                                 y3="-1.7759"
                                 z3="-0.0667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.7732"
                                 y3="-0.7312"
                                 z3="-0.2356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.8841"
                                 y3="-1.7319"
                                 z3="-1.5414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.9388"
                                 y3="1.7897"
                                 z3="0.4549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.6120"
                                 y3="-2.1065"
                                 z3="1.1880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.2036"
                                 y3="-2.0980"
                                 z3="0.4209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.7742"
                                 y3="-0.1951"
                                 z3="1.4990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.2045"
                                 y3="-0.1310"
                                 z3="2.3076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.7096"
                                 y3="-1.7509"
                                 z3="-0.4648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.7965"
                                 y3="-0.3895"
                                 z3="-1.5638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.5510"
                                 y3="2.1290"
                                 z3="-0.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.7275"
                                 y3="1.8559"
                                 z3="1.5791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.8580"
                                 y3="-0.3368"
                                 z3="1.4868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.6456"
                                 y3="-0.2808"
                                 z3="-2.4916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.0891"
                                 y3="1.1983"
                                 z3="-1.6531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.3619"
                                 y3="-0.3691"
                                 z3="-0.8734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.2302"
                                 y3="2.6045"
                                 z3="0.0284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.6840"
                                 y3="2.9380"
                                 z3="-0.2593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.8090"
                                 y3="-2.3515"
                                 z3="0.1944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.0484"
                                 y3="1.4102"
                                 z3="-0.4108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.2261"
                                 y3="-2.8010"
                                 z3="-0.0360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.8330"
                                 y3="-0.9517"
                                 z3="-0.3351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,18,19,7,8,9,10,16,5,6,11,15,14,17,13,4,3,2,1/E:(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s5;s6;s1s9s10;s3;s1s2;s13;s14;s4s14;s4s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.302099 0.000000 4.042583 5.155125 0.000000 4.038116 4.553294 7.822658 0.000000 3.779372 4.219099 1.475217 7.626419 0.000000 3.770810 5.187447 1.475237 7.648516 2.304593 0.000000 4.390270 4.656688 2.378262 8.385040 1.532696 2.424231 0.000000 4.385495 5.266454 2.378311 8.398523 2.424219 1.532823 1.530645 0.000000 2.427618 2.799685 2.414290 6.144404 1.541447 2.869345 2.546975 3.221448 0.000000 2.412936 4.228938 2.414381 6.174638 2.869442 1.541465 3.221463 2.547141 2.541590 0.000000 1.422482 2.718923 2.900853 5.459901 2.558814 2.558314 2.997884 2.997707 1.535962 1.535116 0.000000 5.501513 6.516716 1.460793 9.223876 2.445284 2.445222 3.027031 3.026983 3.729961 3.729974 4.344208 0.000000 1.361329 1.221221 4.990389 3.602866 4.381496 4.897198 4.964643 5.275123 2.871588 3.677406 2.361248 6.426343 0.000000 2.342842 2.384304 6.213247 2.173377 5.753037 6.104862 6.423718 6.636006 4.226911 4.740031 3.662994 7.647900 1.484841 0.000000 3.679809 2.984915 7.436927 2.230956 6.829810 7.410277 7.480206 7.838701 5.291022 6.091880 4.910289 8.849908 2.570349 1.393128 0.000000 2.693885 3.598302 6.495947 1.368951 6.332988 6.282475 7.069523 7.039651 4.882524 4.810042 4.115540 7.911321 2.484661 1.348817 2.260407 0.000000 4.514353 4.305593 8.344194 1.376713 7.912068 8.266867 8.628979 8.847256 6.376113 6.854601 5.874550 9.755897 3.669531 2.220087 1.396506 2.251544 0.000000 4.598769 3.168409 8.087689 3.557663 7.256146 8.156506 7.819498 8.388263 5.767150 6.968796 5.616702 9.457574 3.292672 2.595982 1.409108 3.655234 2.414580 0.000000 5.892256 5.431290 9.687882 2.518412 9.195935 9.649971 9.910032 10.192856 7.655385 8.248741 7.229239 11.087438 4.960640 3.566781 2.453212 3.621604 1.399496 2.830589 0.000000 5.942415 4.556698 9.457140 4.121606 8.624143 9.545782 9.199613 9.785562 7.140334 8.333827 7.007208 10.816137 4.667498 3.789508 2.422562 4.612673 2.764043 1.399679 2.429921 0.000000 6.477997 5.506850 10.168568 3.722949 9.489600 10.206417 10.141220 10.593574 7.964424 8.888334 7.698517 11.551116 5.342375 4.157734 2.800311 4.597118 2.392014 2.428408 1.397757 1.393502 0.000000 4.568137 4.664640 2.151990 8.197273 1.095851 3.292465 2.194413 3.349297 2.163254 3.912893 3.494434 2.629004 4.976363 6.307182 7.262377 6.968885 8.379718 7.556099 9.598786 8.874200 9.796426 0.000000 4.554549 6.187445 2.152566 8.233731 3.292777 1.095724 3.349563 2.194513 3.912667 2.162407 3.493173 2.629975 5.782842 6.880571 8.229989 6.884586 8.979095 9.070238 10.375495 10.446599 11.026272 4.183213 0.000000 4.267460 4.094230 3.301592 8.136157 2.201886 3.202470 1.094867 2.188639 2.655235 3.607497 2.985100 4.098579 4.596568 6.078315 7.018190 6.872824 8.241632 7.220592 9.467611 8.577309 9.591666 2.768391 4.180695 0.000000 5.463727 5.591400 2.904227 9.439087 2.176344 3.153809 1.096516 2.159233 3.455701 4.205701 4.080244 3.032505 5.991036 7.456801 8.469064 8.131870 9.647816 8.726505 10.906970 10.087142 11.081032 2.392850 3.896856 1.766835 0.000000 5.457935 6.340218 2.903921 9.456659 3.153456 2.176287 2.159075 1.096422 4.205434 3.455759 4.079919 3.032030 6.370732 7.726351 8.934958 8.093391 9.935378 9.474383 11.285220 10.870923 11.689255 3.895929 2.393213 2.902633 2.260290 0.000000 4.260072 5.103043 3.301712 8.157560 3.202723 2.201912 2.188942 1.094915 3.607792 2.655382 2.985007 4.098541 5.099430 6.418576 7.594512 6.825767 8.589235 8.140777 9.917396 9.519866 10.314194 4.180949 2.767812 2.346734 2.902917 1.766890 0.000000 2.851536 2.254005 3.352151 6.255026 2.134801 3.799009 2.816287 3.806672 1.094212 3.476801 2.188567 4.534794 2.783861 4.179322 5.021547 5.094910 6.248918 5.237916 7.434521 6.588286 7.555436 2.426495 4.879491 2.545059 3.621185 4.774725 4.066301 0.000000 2.549535 3.085130 2.679915 5.785464 2.173004 3.410301 3.492072 4.096774 1.098650 2.970858 2.171659 3.918346 2.950316 4.054988 5.092187 4.591533 6.062649 5.652079 7.319811 6.968523 7.692934 2.482058 4.324131 3.717060 4.297248 5.024006 4.566511 1.751788 0.000000 2.529451 4.617757 2.676422 5.821190 3.405570 2.172856 4.093961 3.491995 2.964893 1.098704 2.167163 3.915834 3.859629 4.673055 6.052924 4.498146 6.647040 7.066616 8.041230 8.382968 8.802417 4.318874 2.483643 4.563331 5.021594 4.297777 3.718010 3.983497 2.990727 0.000000 2.779240 4.649552 3.381015 6.243900 3.814086 2.179147 3.831835 2.859294 3.465542 1.097263 2.159824 4.574854 4.028922 4.964099 6.312344 4.916953 6.990375 7.241465 8.375594 8.577236 9.069075 4.893624 2.481543 4.078715 4.806852 3.673608 2.580700 4.268800 3.973211 1.747814 0.000000 2.046608 2.689668 3.529302 5.877238 2.959740 2.946858 2.849089 2.840293 2.166468 2.147051 1.098106 4.875860 2.626750 3.984407 5.112265 4.585964 6.164899 5.665520 7.471903 7.050150 7.833098 3.901459 3.883059 2.509509 3.928232 3.918782 2.494419 2.414631 3.051675 3.033322 2.360611 0.000000 5.946107 6.750886 2.104563 9.500061 2.730158 3.391629 3.581831 3.939410 3.972267 4.499466 4.887790 1.095679 6.735206 7.921503 9.040823 8.240964 9.959516 9.573253 11.242278 10.891364 11.648235 2.472135 3.669932 4.583467 3.461248 3.993591 5.013136 4.664891 3.960833 4.574077 5.445309 5.493334 0.000000 5.941948 7.246990 2.104524 9.513640 3.391560 2.730041 3.939288 3.581666 4.499363 3.972246 4.887539 1.095488 7.000793 8.119805 9.382909 8.211467 10.176897 10.110761 11.528818 11.462543 12.101506 3.668865 2.473178 5.012941 3.993893 3.460702 4.583219 5.412011 4.577718 3.959707 4.709555 5.487961 1.757132 0.000000 6.068606 6.909783 2.152053 9.949782 2.745667 2.745737 2.769793 2.769772 4.207497 4.207594 4.775889 1.094753 6.946556 8.261504 9.444255 8.612791 10.426700 9.969650 11.758574 11.345002 12.157243 2.905674 2.906890 3.850958 2.450707 2.450296 3.850951 4.870341 4.617353 4.615624 4.916731 5.084949 1.771850 1.771749 0.000000 2.597821 4.142416 6.090107 2.128102 6.166501 5.773737 6.911944 6.682956 4.844830 4.277928 3.926852 7.467777 2.930555 2.236801 3.327769 1.081324 3.264489 4.707311 4.585584 5.693887 5.642290 6.886559 6.237176 6.854567 7.978806 7.685183 6.497205 5.277801 4.545333 3.814620 4.316070 4.507234 7.870958 7.640484 8.203385 0.000000 4.793968 5.532543 8.455601 1.010665 8.391499 8.241384 9.176946 9.086272 6.951356 6.750407 6.209043 9.827048 4.528690 3.148370 3.205876 2.116889 2.123040 4.474827 2.868131 4.863794 4.222363 8.984870 8.728193 8.987395 10.237842 10.117583 8.845121 7.149751 6.542924 6.288432 6.757069 6.669853 10.118561 10.024107 10.594061 2.493016 0.000000 4.520836 2.637960 7.689700 4.411894 6.706027 7.809148 7.176283 7.882589 5.295859 6.760534 5.303960 9.015711 3.159514 2.972329 2.180939 4.229251 3.410405 1.085857 3.916205 2.152488 3.405401 6.942225 8.788959 6.502039 8.019808 8.945578 7.654111 4.605758 5.305784 6.993933 7.090306 5.245017 9.109482 9.756563 9.443279 5.204047 5.380546 0.000000 6.645271 6.418780 10.439948 2.857579 10.051592 10.370596 10.800541 10.999151 8.518118 8.929905 8.027451 11.832130 5.841781 4.388421 3.436482 4.155030 2.172652 3.915436 1.084848 3.415595 2.166108 10.478817 11.027784 10.404166 11.815528 12.082971 10.718533 8.377472 8.130854 8.633694 9.009704 8.316493 11.997452 12.202750 12.545734 4.983402 2.819133 5.001037 0.000000 6.740173 5.087553 10.075897 5.206738 9.126905 10.216397 9.640578 10.341167 7.701906 9.086307 7.687936 11.396431 5.412388 4.720669 3.407597 5.644201 3.850770 2.153923 3.409261 1.086744 2.150170 9.295426 11.164260 8.949442 10.463346 11.408485 10.077578 7.027838 7.580661 9.208617 9.357084 7.653475 11.426952 12.109631 11.870009 6.722410 5.946769 2.469313 4.307071 0.000000 7.564873 6.544296 11.237288 4.645483 10.539717 11.292086 11.189986 11.667383 9.021225 9.974834 8.782237 12.610397 6.424175 5.241875 3.887334 5.622737 3.381747 3.408191 2.151075 2.148970 1.087059 10.812960 12.112582 10.618447 12.114672 12.762361 11.379096 8.580883 8.734646 9.878711 10.146425 8.901174 12.681327 13.165876 13.218721 6.646056 5.005169 4.293296 2.489960 2.468096 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0329501 0.1280896 0.1206719</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-9.94580 -9.93669 -9.93373 -9.91780 -9.91223 -9.90222 -9.89885 -9.89756 -9.89610 -9.89592 -9.89191 -9.89000 -9.88375 -9.88307 -9.88085 -9.87090 -1.02011 -0.93790 -0.92654 -0.86263 -0.77270 -0.74213 -0.72342 -0.69219 -0.68803 -0.67734 -0.65961 -0.62580 -0.59328 -0.58218 -0.57334 -0.55390 -0.53450 -0.51190 -0.50191 -0.48920 -0.47704 -0.45089 -0.44359 -0.43703 -0.42615 -0.42249 -0.40872 -0.39992 -0.39170 -0.38622 -0.38472 -0.38066 -0.37820 -0.36469 -0.35814 -0.35513 -0.35120 -0.34554 -0.33421 -0.31718 -0.31461 -0.30548 -0.30178 -0.29846 -0.29201 -0.28425 -0.27866 -0.26691 -0.26496 -0.25051 -0.23966 -0.21059 -0.20860 -0.18798 -0.15644</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="250">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="250">1.13226 0.85935 0.94077 0.89577 1.00618 1.19735 1.26908 0.15310 0.35389 0.45610 1.13243 0.85923 0.96856 0.84951 1.31517 1.06812 1.03060 0.43439 0.20506 0.38193 1.15943 0.83076 0.83666 0.76305 0.99731 0.98767 1.02974 0.13882 0.13522 0.17185 1.15909 0.83112 0.83075 0.70083 0.99813 1.00450 1.14429 0.10385 0.15669 0.44913 1.17435 0.81397 0.73110 0.59284 0.87438 0.82418 0.90343 0.02259 0.05948 0.17097 1.17435 0.81404 0.73330 0.56958 0.89948 0.90676 0.79635 0.09208 0.12746 0.01515 1.17425 0.81419 0.72508 0.60354 0.92198 0.89280 0.87154 0.24259 0.15478 0.11015 1.17425 0.81419 0.72523 0.60413 0.92611 0.85338 0.90633 0.26780 0.06887 0.17212 1.17423 0.81411 0.72296 0.63517 0.87888 0.92444 0.88788 0.08383 0.23069 0.13359 1.17425 0.81408 0.72504 0.63864 0.86359 0.88424 0.93451 0.08284 0.16863 0.22657 1.17434 0.81406 0.74341 0.52091 0.72999 0.90343 0.94834 -0.04992 0.05824 0.12952 1.17423 0.81426 0.73598 0.68129 0.82877 0.94953 0.92695 0.12145 0.23719 0.20093 1.17448 0.81374 0.80072 0.19921 0.88613 0.85908 0.75515 0.06071 0.11022 0.14452 1.17413 0.81376 0.74443 0.43120 0.91221 0.91562 0.87162 -0.07424 -0.12594 0.24218 1.17420 0.81375 0.75494 0.38115 0.91737 0.94235 0.82130 -0.10881 -0.08822 0.20453 1.17431 0.81396 0.75627 0.53643 0.83379 0.98038 0.80890 0.08932 0.14328 0.21696 1.17425 0.81387 0.76155 0.26643 0.95660 0.83579 0.84121 -0.08019 0.01283 0.20203 1.17435 0.81401 0.75168 0.55679 0.93609 0.93359 0.75557 0.10199 0.14612 0.22757 1.17429 0.81413 0.74545 0.52627 0.91396 0.93665 0.79955 0.09181 0.11927 0.25512 1.17436 0.81412 0.75267 0.51364 0.91857 0.93858 0.77386 -0.01927 0.12949 0.25082 1.17437 0.81414 0.75498 0.51085 0.94242 0.91405 0.77007 0.12807 -0.03736 0.24463 0.52298 0.23500 0.52327 0.23454 0.51832 0.24917 0.52078 0.23757 0.52063 0.23800 0.51907 0.25780 0.51463 0.22601 0.51342 0.25712 0.51302 0.25391 0.51908 0.27822 0.52283 0.24515 0.51723 0.25099 0.51750 0.25332 0.52186 0.27906 0.51214 0.20794 0.49773 0.19373 0.51575 0.20665 0.52021 0.24868 0.51991 0.25013 0.52014 0.25180</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4878 3.2308 0.2282</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2754</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.9456 -112.1394 -127.3163</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.2468 -3.9560 1.4315</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.1881 0.9944 -14.1825 11.2468 -3.9560 1.4315</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.8704 38.7097 3.7395 61.3288 28.3646 -10.0616 -1.0497 -0.9046 -5.0806 -12.5037</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9518.7470 -964.5735 -485.1230 90.7980 -46.6523 64.9851 -8.3660 12.7503 8.0128 -1692.8795 -1917.3614 -277.9525 6.3045 -8.3012 17.0629</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.516614"
                                 y3="0.656916"
                                 z3="0.067016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.414147"
                                 y3="-1.417382"
                                 z3="0.64608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.553283"
                                 y3="0.430129"
                                 z3="-0.880807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.394449"
                                 y3="2.003799"
                                 z3="-0.540544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.885585"
                                 y3="-0.913712"
                                 z3="-0.907748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.28886"
                                 y3="0.857879"
                                 z3="0.5327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.317696"
                                 y3="-1.612988"
                                 z3="0.435266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.591258"
                                 y3="-0.415602"
                                 z3="1.40852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.35579"
                                 y3="-0.670919"
                                 z3="-0.971491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.800567"
                                 y3="1.285245"
                                 z3="0.619077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.885733"
                                 y3="0.093759"
                                 z3="0.285292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.992085"
                                 y3="0.391193"
                                 z3="-1.232817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.56401"
                                 y3="-0.221054"
                                 z3="0.275223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.845323"
                                 y3="0.432866"
                                 z3="0.011232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.163683"
                                 y3="-0.178536"
                                 z3="0.109711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.034838"
                                 y3="1.763471"
                                 z3="-0.38832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.120202"
                                 y3="0.833401"
                                 z3="-0.243715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.62215"
                                 y3="-1.474822"
                                 z3="0.457153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.510468"
                                 y3="0.593661"
                                 z3="-0.260572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.009277"
                                 y3="-1.722087"
                                 z3="0.441617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.942257"
                                 y3="-0.702896"
                                 z3="0.088146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.208554"
                                 y3="-1.477173"
                                 z3="-1.800451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.934656"
                                 y3="1.714012"
                                 z3="0.79504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.531757"
                                 y3="-2.291902"
                                 z3="0.810574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.229336"
                                 y3="-2.217668"
                                 z3="0.283682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.642039"
                                 y3="-0.412337"
                                 z3="1.748772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.955497"
                                 y3="-0.452745"
                                 z3="2.311214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.809373"
                                 y3="-1.627726"
                                 z3="-1.052613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.138778"
                                 y3="-0.060511"
                                 z3="-1.866684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.627205"
                                 y3="2.092738"
                                 z3="-0.11449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.562602"
                                 y3="1.674022"
                                 z3="1.626923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.814263"
                                 y3="-0.606182"
                                 z3="1.138539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.098586"
                                 y3="0.049017"
                                 z3="-2.277721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.406968"
                                 y3="1.413162"
                                 z3="-1.169957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.617013"
                                 y3="-0.273525"
                                 z3="-0.588524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.28475"
                                 y3="2.529997"
                                 z3="-0.566916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.804513"
                                 y3="2.891269"
                                 z3="-0.825207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.900939"
                                 y3="-2.251043"
                                 z3="0.727482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.229688"
                                 y3="1.37438"
                                 z3="-0.531865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.383921"
                                 y3="-2.71719"
                                 z3="0.705833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.013885"
                                 y3="-0.931116"
                                 z3="0.08705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,18,19,7,8,9,10,16,5,6,11,15,14,17,13,4,3,2,1/E:(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s5;s6;s1s9s10;s3;s1s2;s13;s14;s4s14;s4s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.346134 0.000000 4.152650 5.515437 0.000000 4.180866 4.689857 8.109171 0.000000 3.842786 4.599539 1.500818 7.851471 0.000000 3.806190 5.225700 1.500297 7.842080 2.318632 0.000000 4.442555 4.740574 2.441696 8.573828 1.574609 2.472955 0.000000 4.421838 5.161294 2.440845 8.568773 2.472081 1.574884 1.567096 0.000000 2.494837 3.293372 2.459574 6.356499 1.550253 2.887312 2.591435 3.275203 0.000000 2.432285 4.199918 2.460263 6.343442 2.888576 1.550844 3.276464 2.592812 2.560139 0.000000 1.496421 2.775457 2.930658 5.675437 2.537272 2.533793 2.974881 2.973374 1.544406 1.538822 0.000000 5.633911 6.916719 1.481748 9.549176 2.499158 2.497163 3.098842 3.096755 3.797238 3.796660 4.388080 0.000000 1.407810 1.261426 5.286505 3.691454 4.655974 4.978025 5.078794 5.281951 3.206542 3.702371 2.469909 6.755103 0.000000 2.373196 2.423782 6.460488 2.274220 5.958280 6.170961 6.507544 6.640926 4.453475 4.762386 3.756446 7.935639 1.462554 0.000000 3.774174 3.063068 7.804049 2.288814 7.160160 7.536144 7.624610 7.866526 5.645886 6.162336 5.059800 9.271196 2.605284 1.456566 0.000000 2.818103 3.716780 6.739710 1.389054 6.518322 6.454264 7.241095 7.202926 5.054103 4.962327 4.314229 8.187052 2.557726 1.402165 2.300808 0.000000 4.650566 4.426353 8.706196 1.408778 8.221068 8.444864 8.811580 8.954296 6.688132 6.988963 6.074387 10.170163 3.745353 2.323897 1.436612 2.287942 0.000000 4.671817 3.214075 8.500393 3.626024 7.651397 8.248107 7.941078 8.335893 6.198633 6.992530 5.729464 9.938386 3.310174 2.644850 1.418191 3.704176 2.463162 0.000000 6.036310 5.553270 10.084172 2.558205 9.538178 9.834934 10.096846 10.288312 7.998912 8.386023 7.433147 11.545345 5.041655 3.678726 2.498159 3.669438 1.410887 2.891280 0.000000 6.027889 4.609758 9.890571 4.177862 9.032875 9.649863 9.327613 9.737149 7.572717 8.370734 7.131823 11.326943 4.694804 3.852227 2.428770 4.656736 2.791174 1.409079 2.471225 0.000000 6.600496 5.601945 10.600895 3.769983 9.880421 10.359025 10.306085 10.619834 8.365491 8.981735 7.870893 12.056969 5.403028 4.252145 2.827700 4.645202 2.406289 2.472839 1.410357 1.426234 0.000000 4.655339 5.230530 2.145317 8.456369 1.103954 3.301894 2.242496 3.401601 2.184022 3.932874 3.494803 2.644614 5.353842 6.601505 7.725610 7.174666 8.782388 8.149644 10.055793 9.489744 10.353997 0.000000 4.600713 6.199799 2.145289 8.440482 3.302268 1.104011 3.402794 2.242663 3.931803 2.183836 3.490128 2.642009 5.852352 6.944336 8.344730 7.069415 9.156688 9.137929 10.557941 10.526798 11.164604 4.177016 0.000000 4.282463 4.044996 3.363591 8.261410 2.230972 3.251391 1.104301 2.236199 2.680716 3.656131 2.945623 4.174645 4.620640 6.080814 7.055951 6.990735 8.332557 7.209084 9.551736 8.567968 9.633471 2.817674 4.244493 0.000000 5.524484 5.711452 2.970508 9.636898 2.219341 3.225755 1.104402 2.218072 3.496450 4.275723 4.064773 3.112509 6.127757 7.559786 8.638929 8.310793 9.848910 8.884296 11.114998 10.251816 11.275516 2.435968 3.975731 1.779017 0.000000 5.499235 6.237262 2.968135 9.629995 3.223912 2.218868 2.218275 1.104501 4.273889 3.497422 4.062972 3.107743 6.381456 7.732659 8.960019 8.260493 10.041076 9.413944 11.376639 10.810857 11.706324 3.973127 2.435438 2.977629 2.361363 0.000000 4.253667 4.774618 3.365385 8.257653 3.252552 2.234274 2.235292 1.104730 3.658253 2.686596 2.947362 4.173737 4.962346 6.302677 7.456845 6.934206 8.567306 7.867840 9.864763 9.245203 10.147420 4.244912 2.819995 2.411219 2.974644 1.778314 0.000000 2.853837 2.806037 3.434142 6.366314 2.200332 3.852182 2.916451 3.907085 1.104823 3.501774 2.181590 4.647966 3.061833 4.328350 5.308713 5.169087 6.470805 5.639522 7.690381 6.981089 7.889512 2.517538 4.934413 2.622823 3.718853 4.900435 4.159539 0.000000 2.623988 3.830471 2.653774 6.052819 2.167681 3.350124 3.529425 4.107032 1.105016 2.903108 2.172287 3.931132 3.452333 4.432048 5.660050 4.788689 6.527475 6.370932 7.843373 7.693099 8.338893 2.509041 4.248605 3.753292 4.339234 5.046597 4.572652 1.796491 0.000000 2.559126 4.706297 2.657308 6.037363 3.354328 2.169061 4.110036 3.531124 2.906186 1.104636 2.169222 3.932979 3.960981 4.772263 6.224415 4.681672 6.865139 7.218635 8.275887 8.554414 9.016225 4.252927 2.508985 4.571545 5.050666 4.340089 3.758708 3.923109 2.818728 0.000000 2.766565 4.402256 3.434938 6.347686 3.856321 2.200768 3.912139 2.920561 3.506177 1.106132 2.180678 4.645979 3.897962 4.855999 6.206790 5.020524 6.990407 7.038091 8.360878 8.382830 8.963827 4.938226 2.514015 4.163441 4.905203 3.721650 2.632783 4.318427 3.923458 1.792210 0.000000 2.104156 2.422059 3.557237 6.063168 2.927839 2.938392 2.788445 2.796590 2.179374 2.195480 1.105918 4.906351 2.559262 3.967747 5.101110 4.770968 6.261062 5.547378 7.553068 6.949219 7.827917 3.889590 3.903607 2.428785 3.871742 3.880957 2.446138 2.417586 3.071552 3.084660 2.449053 0.000000 6.084878 7.287978 2.117681 9.846657 2.775075 3.439161 3.646111 4.009523 4.029027 4.560332 4.931446 1.104650 7.140073 8.276009 9.567718 8.524187 10.448734 10.212459 11.795578 11.572217 12.294087 2.475735 3.683586 4.648234 3.529057 4.078471 5.089491 4.765470 3.982590 4.572401 5.512719 5.518653 0.000000 6.066159 7.605102 2.118043 9.839349 3.440998 2.773763 4.012403 3.645507 4.560134 4.027796 4.929517 1.104762 7.304365 8.393837 9.786134 8.485150 10.583731 10.562724 11.980144 11.948121 12.592215 3.685727 2.473748 5.090859 4.084460 3.526548 4.648642 5.513498 4.568872 3.982768 4.761275 5.522666 1.784134 0.000000 6.205669 7.229790 2.199896 10.267321 2.823552 2.820907 2.851169 2.848167 4.296814 4.295734 4.825294 1.116915 7.232974 8.512922 9.806048 8.890668 10.799628 10.362288 12.162869 11.761384 12.584813 2.952662 2.948709 3.943365 2.542850 2.536296 3.940085 5.016238 4.661937 4.662883 5.013921 5.114667 1.796159 1.796412 0.000000 2.674923 4.220321 6.212133 2.174491 6.221548 5.922014 7.039608 6.863408 4.864470 4.432358 4.088212 7.613819 2.965964 2.246432 3.365169 1.087240 3.320043 4.748761 4.658319 5.741903 5.707282 6.910528 6.418860 6.953195 8.105378 7.874017 6.681359 5.205397 4.485607 3.962231 4.510847 4.727375 7.974695 7.795737 8.384394 0.000000 4.945759 5.676597 8.712810 1.018229 8.580344 8.454659 9.372694 9.295908 7.117578 6.949270 6.437249 10.118787 4.625836 3.252968 3.272375 2.143490 2.161623 4.554169 2.916865 4.933493 4.280443 9.178432 8.965724 9.130273 10.437495 10.333273 9.013175 7.210322 6.717171 6.519952 6.930713 6.903558 10.404785 10.323662 10.894042 2.558601 0.000000 4.535648 2.624071 8.083360 4.467115 7.107696 7.835594 7.252668 7.743751 5.745999 6.710011 5.348444 9.482091 3.128359 2.971650 2.178522 4.255756 3.455954 1.093499 3.984750 2.192396 3.472049 7.585130 8.781957 6.433362 8.142447 8.798088 7.263112 5.073884 6.076748 7.080800 6.787150 5.010755 9.762835 10.181542 9.809886 5.210170 5.447078 0.000000 6.810727 6.557592 10.829858 2.904277 10.377639 10.584890 11.004863 11.138312 8.836682 9.103742 8.256379 12.281275 5.941103 4.517085 3.496219 4.215300 2.196729 3.986899 1.095627 3.467734 2.186803 10.894840 11.248048 10.513304 12.036492 12.220129 10.731238 8.597111 8.594875 8.895774 9.058394 8.450918 12.521618 12.652815 12.952086 5.078296 2.875496 5.080375 0.000000 6.827077 5.137287 10.543769 5.272494 9.580183 10.313766 9.768000 10.261348 8.179472 9.111139 7.805521 11.951314 5.444966 4.788214 3.424847 5.699986 3.886557 2.170059 3.451332 1.095627 2.179600 9.991730 11.230161 8.926429 10.633388 11.312465 9.743186 7.484820 8.382528 9.380111 9.125698 7.513816 12.182013 12.633426 12.315408 6.779090 6.024403 2.526452 4.357541 0.000000 7.696147 6.641199 11.687135 4.701907 10.944788 11.452124 11.357418 11.691510 9.432870 10.075653 8.960630 13.139476 6.491571 5.346048 3.923130 5.681346 3.405339 3.454919 2.169344 2.183989 1.095661 11.393155 12.258287 10.657663 12.312203 12.775088 11.202816 8.923788 9.399270 10.106184 10.043259 8.896483 13.360004 13.681923 13.663463 6.725323 5.073748 4.366771 2.512635 2.495944 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0277052 0.1210398 0.1141580</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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13861 NPrTT= 70626 LenC2= 11589 LenP2D= 36833.</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= 250 RedAO= T EigKep= 6.36D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 237 239 239 239 239 MxSgAt= 41 MxSgA2= 41.</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">-918.138934969828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.140304102479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001369132650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.388387697705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248083595226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.627396211653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.760991486052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.468486051741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.841089840088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.537809100747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069323049006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.539714154000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001905053253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.539780494114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066340114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.539808990993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028496879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.539813869678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004878685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.540198126685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000384257007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.540198694568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000567883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.540198551543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.540198807267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.540198835222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.540198835684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.540198835814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.540198835822</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">-918.540198836</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.156131705002e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.434054541629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.953476040909e+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=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</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=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.91925092e-01 1.27109755e+00 8.97870491e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005840417 0.028477571 -0.000259483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009812898 -0.054536034 0.009462396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009343463 0.009341684 -0.020582690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015611249 0.030724353 -0.003677636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017388892 0.007246169 -0.002757473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016146827 0.007241139 0.000645682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004154729 -0.016898725 0.007803986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008916351 -0.001288581 0.016721740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007036591 -0.015949327 -0.005667008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005523244 0.010226040 0.003606905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037460223 -0.013204810 -0.000619714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002479155 0.004903294 -0.008740015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051992719 0.036620325 -0.007047205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.080875526 -0.037497981 0.010798058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017666972 -0.031762865 0.000233968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006316522 0.042711186 -0.003482604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029259402 0.007249383 -0.003697993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003860324 -0.010781419 0.001122076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005443194 0.005115812 -0.000872141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012955926 -0.013442971 0.002297710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017183830 0.011924989 -0.002676206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002136976 0.000588315 -0.005764033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003106529 0.003683419 -0.003995615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003887783 -0.004792840 0.001409165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002703523 -0.005631308 -0.001104233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005063082 0.002279085 0.003269979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001594604 0.002227737 0.005924779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005561137 -0.002457053 0.003741030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327669 0.005282303 -0.003813656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000436411 0.000287011 -0.006397095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079245 0.002216169 0.007466218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363981 -0.006652769 0.005325765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000945920 -0.003492709 -0.004998962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002222328 0.006042184 0.000107251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010774186 -0.007139582 0.006800599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006559819 -0.002239765 0.000778984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003305688 0.005928290 -0.000788058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005910813 -0.001793441 0.000775283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005360748 0.005367929 -0.000945270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001631618 -0.005596422 0.000217109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006032531 -0.000525783 -0.000621593</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080875526</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015008536</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571195797809</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571215101193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019303385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571214970740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000130453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571215162094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571215204465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571215210371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571215210486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571215210489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571215210507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.571215211</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.139865044158e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.364471043722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.919734287292e+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=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</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=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="250">-18.785190 -18.740931 -14.059657 -13.980368 -10.014341 -9.949573 -9.945970 -9.945066 -9.922167 -9.920557 -9.911313 -9.910734 -9.910291 -9.906749 -9.904314 -9.898483 -9.898017 -9.889875 -9.888455 -9.887270 -9.882747 -0.984604 -0.911382 -0.909104 -0.848322 -0.767102 -0.733524 -0.717617 -0.682653 -0.680360 -0.672866 -0.658685 -0.618595 -0.592659 -0.576546 -0.569203 -0.548577 -0.532011 -0.510729 -0.495746 -0.485199 -0.471282 -0.445300 -0.442064 -0.440336 -0.422308 -0.410014 -0.398388 -0.392471 -0.387904 -0.384990 -0.382646 -0.378862 -0.371409 -0.359174 -0.354657 -0.352319 -0.348068 -0.343914 -0.330844 -0.320110 -0.315531 -0.301643 -0.300280 -0.299811 -0.288104 -0.284388 -0.279455 -0.266883 -0.265787 -0.249210 -0.234394 -0.212636 -0.207977 -0.191432 -0.161432 -0.065799 -0.034232 -0.014415 0.041667 0.052669 0.060379 0.086326 0.095092 0.100716 0.102155 0.103343 0.109620 0.115521 0.119806 0.126362 0.129919 0.134076 0.138381 0.144150 0.147576 0.150989 0.156031 0.157382 0.163937 0.166016 0.172728 0.180435 0.182216 0.188097 0.188218 0.198963 0.209657 0.211585 0.213265 0.220113 0.222712 0.226280 0.229821 0.240235 0.251359 0.256122 0.262188 0.273276 0.278346 0.281327 0.288205 0.292452 0.302084 0.303587 0.308300 0.313244 0.316571 0.324300 0.328911 0.339856 0.345349 0.349571 0.350384 0.351788 0.356446 0.359007 0.362555 0.371272 0.373500 0.382848 0.392427 0.398950 0.403676 0.415726 0.420168 0.422479 0.425817 0.432305 0.433176 0.445178 0.449811 0.456026 0.463205 0.469469 0.477018 0.481845 0.494399 0.502931 0.509656 0.516408 0.528005 0.532859 0.548254 0.558952 0.561926 0.584092 0.588332 0.605547 0.611172 0.629468 0.636597 0.644370 0.674161 0.695563 0.713416 0.719162 0.735596 0.759489 0.771126 0.800785 0.814804 0.818889 0.856886 0.867801 0.873036 0.881516 0.903454 0.910155 0.926031 0.941056 0.943146 0.965309 0.973517 0.981179 0.987207 0.993954 1.011885 1.037936 1.043094 1.054620 1.066731 1.070342 1.094886 1.096540 1.107628 1.121675 1.133074 1.144931 1.180285 1.193488 1.199395 1.211929 1.224410 1.238288 1.244483 1.263310 1.273167 1.294339 1.319683 1.330181 1.410049 1.444411 1.464437 1.470849 1.532036 1.549279 1.728343 1.831468 22.282376 22.457838 22.490171 22.566521 22.577443 22.585071 22.591773 22.597046 22.602155 22.623229 22.656990 22.683569 22.685143 22.693157 22.700373 22.750083 22.797654 31.480893 31.558295 41.560796 41.583214</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.115420 29.117161 22.045151 22.048859 15.955963 15.955054 15.959502 15.954068 15.958994 15.958819 15.952263 15.955278 15.952572 15.957412 15.956638 15.955772 15.955272 15.957945 15.957817 15.955899 15.955865 2.466037 1.857969 2.767323 1.609407 1.564212 1.621491 1.577075 1.443269 1.503212 1.680124 1.664971 1.536572 1.601899 1.416907 1.540174 1.588861 1.558306 1.346104 1.343526 1.544719 1.331176 1.231298 1.530924 1.535271 1.338932 1.146647 1.236914 1.191922 1.234413 1.298959 1.347318 1.983679 1.321414 1.387846 1.351066 1.221428 1.272374 1.168243 1.353739 1.350869 1.457308 1.455667 1.121336 1.464397 1.477719 1.536743 1.581311 1.339523 1.456062 1.309245 2.212099 2.448932 1.280060 1.430744 1.773793 1.820257 1.642016 1.592336 1.256044 1.743706 1.915024 1.514475 1.135819 1.210718 1.148462 1.280681 1.337471 1.414437 1.603743 1.762752 1.287985 1.192363 1.316630 1.386506 1.300884 1.255781 1.319567 1.514681 1.353327 1.298312 1.308124 1.240627 1.928324 1.568235 1.293686 1.344552 1.499007 1.391056 1.070924 1.459546 1.406907 1.554587 1.740429 1.456191 1.435770 1.381279 1.391343 1.457554 1.389716 1.463809 1.496188 1.492810 1.388309 1.584238 2.059463 1.532752 1.482844 1.740755 1.760051 1.606277 1.658319 2.141061 1.654103 1.982545 1.614917 2.063534 1.627940 1.621680 2.248047 1.834394 1.776365 2.093849 1.764934 1.814165 1.690879 2.164404 2.156016 2.577110 2.527921 2.076762 2.127552 1.773800 2.204265 1.854565 1.993832 2.003897 2.164131 1.807098 2.194647 1.737483 2.353023 2.476017 2.100651 1.925734 2.075047 2.103157 1.962341 1.843868 2.870521 2.445986 1.964606 2.369673 2.737643 2.604366 1.745760 2.435424 2.156823 2.679677 2.369230 2.565932 2.868977 2.415808 2.461687 2.638184 2.772827 2.738584 2.860308 2.933749 2.946260 2.888945 2.933694 3.013048 2.895866 2.857550 2.916629 2.930985 2.859176 3.100629 2.989034 2.827862 2.841078 2.942747 2.645548 2.753199 2.655329 2.830034 2.645228 2.634976 2.686929 2.694118 2.834409 2.737876 2.826885 2.799077 2.833680 2.931029 2.782316 2.983218 3.079765 2.930514 2.907127 3.519338 3.085100 3.307173 3.304206 3.956350 5.157280 5.281438 57.410368 57.415585 57.408327 57.409107 57.402510 57.402165 57.411343 57.403412 57.406170 57.398215 57.401165 57.397259 57.377253 57.369935 57.397753 57.391662 57.382320 80.072297 80.072472 105.846729 105.839331</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.139865044158D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3542.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T02:36:33.000+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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.263830 -0.244998 -0.050510 -0.378384 -0.167291 -0.128539 -0.510906 -0.512422 -0.485782 -0.512388 0.027679 -0.670589 0.196037 0.095025 0.187462 -0.353602 0.215623 -0.397760 -0.376511 -0.246847 -0.216217 0.242027 0.242190 0.232511 0.241650 0.241370 0.223136 0.259364 0.229467 0.233076 0.202693 0.232011 0.231784 0.229177 0.199085 0.279923 0.308549 0.277607 0.231104 0.229964 0.228059</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="71">-9.94957 -9.94597 -9.94507 -9.92217 -9.92056 -9.91131 -9.91073 -9.91029 -9.90675 -9.90431 -9.89848 -9.89802 -9.88988 -9.88846 -9.88727 -9.88275 -0.98460 -0.91138 -0.90910 -0.84832 -0.76710 -0.73352 -0.71762 -0.68265 -0.68036 -0.67287 -0.65868 -0.61860 -0.59266 -0.57655 -0.56920 -0.54858 -0.53201 -0.51073 -0.49575 -0.48520 -0.47128 -0.44530 -0.44206 -0.44034 -0.42231 -0.41001 -0.39839 -0.39247 -0.38790 -0.38499 -0.38265 -0.37886 -0.37141 -0.35917 -0.35466 -0.35232 -0.34807 -0.34391 -0.33084 -0.32011 -0.31553 -0.30164 -0.30028 -0.29981 -0.28810 -0.28439 -0.27946 -0.26688 -0.26579 -0.24921 -0.23439 -0.21264 -0.20798 -0.19143 -0.16143</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.06580 -0.03423 -0.01442 0.04167 0.05267 0.06038 0.08633 0.09509 0.10072 0.10216 0.10334 0.10962 0.11552 0.11981 0.12636 0.12992 0.13408 0.13838 0.14415 0.14758 0.15099 0.15603 0.15738 0.16394 0.16602 0.17273 0.18043 0.18222 0.18810 0.18822 0.19896 0.20966 0.21159 0.21326 0.22011 0.22271 0.22628 0.22982 0.24024 0.25136 0.25612 0.26219 0.27328 0.27835 0.28133 0.28821 0.29245 0.30208 0.30359 0.30830 0.31324 0.31657 0.32430 0.32891 0.33986 0.34535 0.34957 0.35038 0.35179 0.35645 0.35901 0.36255 0.37127 0.37350 0.38285 0.39243 0.39895 0.40368 0.41573 0.42017 0.42248 0.42582 0.43231 0.43318 0.44518 0.44981 0.45603 0.46321 0.46947 0.47702 0.48184 0.49440 0.50293 0.50966 0.51641 0.52801 0.53286 0.54825 0.55895 0.56193 0.58409 0.58833 0.60555 0.61117 0.62947 0.63660 0.64437 0.67416 0.69556 0.71342 0.71916 0.73560 0.75949 0.77113 0.80078 0.81480 0.81889 0.85689 0.86780 0.87304 0.88152 0.90345 0.91015 0.92603 0.94106 0.94315 0.96531 0.97352 0.98118 0.98721 0.99395 1.01189 1.03794 1.04309 1.05462 1.06673 1.07034 1.09489 1.09654 1.10763 1.12168 1.13307 1.14493 1.18029 1.19349 1.19940 1.21193 1.22441 1.23829 1.24448 1.26331 1.27317 1.29434 1.31968 1.33018 1.41005 1.44441 1.46444 1.47085 1.53204 1.54928 1.72834 1.83147 22.28238 22.45784 22.49017 22.56652 22.57744 22.58507 22.59177 22.59705 22.60215 22.62323 22.65699 22.68357 22.68514 22.69316 22.70037 22.75008 22.79765 31.48089 31.55829 41.56080 41.58321</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        z3="1.62692343"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.81426317"
                        y3="-0.60618247"
                        z3="1.13853883"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.09858553"
                        y3="0.04901659"
                        z3="-2.27772098"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.40696845"
                        y3="1.41316173"
                        z3="-1.16995664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.61701345"
                        y3="-0.27352536"
                        z3="-0.58852383"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.28474979"
                        y3="2.52999681"
                        z3="-0.56691596"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.80451272"
                        y3="2.89126948"
                        z3="-0.82520712"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.90093887"
                        y3="-2.25104261"
                        z3="0.72748176"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.22968751"
                        y3="1.37437993"
                        z3="-0.53186538"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.38392054"
                        y3="-2.71718967"
                        z3="0.70583323"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.01388546"
                        y3="-0.93111643"
                        z3="0.08705025"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,18,19,7,8,9,10,16,5,6,11,15,14,17,13,4,3,2,1/E:(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s5;s6;s1s9s10;s3;s1s2;s13;s14;s4s14;s4s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s4;s18;s19;s20;s21;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005595</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-Apr-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H20N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.51661"
                        y3="0.65692"
                        z3="0.06702"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.41415"
                        y3="-1.41738"
                        z3="0.64608"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.55328"
                        y3="0.43013"
                        z3="-0.88081"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.39445"
                        y3="2.0038"
                        z3="-0.54054"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.88559"
                        y3="-0.91371"
                        z3="-0.90775"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.28886"
                        y3="0.85788"
                        z3="0.5327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.3177"
                        y3="-1.61299"
                        z3="0.43527"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.59126"
                        y3="-0.4156"
                        z3="1.40852"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.35579"
                        y3="-0.67092"
                        z3="-0.97149"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.80057"
                        y3="1.28525"
                        z3="0.61908"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.88573"
                        y3="0.09376"
                        z3="0.28529"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.99209"
                        y3="0.39119"
                        z3="-1.23282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.56401"
                        y3="-0.22105"
                        z3="0.27522"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.84532"
                        y3="0.43287"
                        z3="0.01123"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.16368"
                        y3="-0.17854"
                        z3="0.10971"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.03484"
                        y3="1.76347"
                        z3="-0.38832"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.1202"
                        y3="0.8334"
                        z3="-0.24372"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.62215"
                        y3="-1.47482"
                        z3="0.45715"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.51047"
                        y3="0.59366"
                        z3="-0.26057"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.00928"
                        y3="-1.72209"
                        z3="0.44162"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.94226"
                        y3="-0.7029"
                        z3="0.08815"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.20855"
                        y3="-1.47717"
                        z3="-1.80045"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.93466"
                        y3="1.71401"
                        z3="0.79504"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.53176"
                        y3="-2.2919"
                        z3="0.81057"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.22934"
                        y3="-2.21767"
                        z3="0.28368"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.64204"
                        y3="-0.41234"
                        z3="1.74877"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.9555"
                        y3="-0.45275"
                        z3="2.31121"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.80937"
                        y3="-1.62773"
                        z3="-1.05261"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.13878"
                        y3="-0.06051"
                        z3="-1.86668"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.62721"
                        y3="2.09274"
                        z3="-0.11449"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.5626"
                        y3="1.67402"
                        z3="1.62692"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.81426"
                        y3="-0.60618"
                        z3="1.13854"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.09859"
                        y3="0.04902"
                        z3="-2.27772"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.40697"
                        y3="1.41316"
                        z3="-1.16996"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.61701"
                        y3="-0.27353"
                        z3="-0.58852"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.28475"
                        y3="2.5300"
                        z3="-0.56692"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.80451"
                        y3="2.89127"
                        z3="-0.82521"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.90094"
                        y3="-2.25104"
                        z3="0.72748"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.22969"
                        y3="1.37438"
                        z3="-0.53187"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.38392"
                        y3="-2.71719"
                        z3="0.70583"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.01389"
                        y3="-0.93112"
                        z3="0.08705"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,18,19,7,8,9,10,16,5,6,11,15,14,17,13,4,3,2,1/E:(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s5;s6;s1s9s10;s3;s1s2;s13;s14;s4s14;s4s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s4;s18;s19;s20;s21;/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-9940.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=000005595-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005595</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000303 0.000084 0.073114 0.027007</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.724903e-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">1612.1790501035</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.516614"
                                 y3="0.656916"
                                 z3="0.067016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.414147"
                                 y3="-1.417382"
                                 z3="0.64608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.553283"
                                 y3="0.430129"
                                 z3="-0.880807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.394449"
                                 y3="2.003799"
                                 z3="-0.540544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.885585"
                                 y3="-0.913712"
                                 z3="-0.907748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.28886"
                                 y3="0.857879"
                                 z3="0.5327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.317696"
                                 y3="-1.612988"
                                 z3="0.435266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.591258"
                                 y3="-0.415602"
                                 z3="1.40852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.35579"
                                 y3="-0.670919"
                                 z3="-0.971491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.800567"
                                 y3="1.285245"
                                 z3="0.619077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.885733"
                                 y3="0.093759"
                                 z3="0.285292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.992085"
                                 y3="0.391193"
                                 z3="-1.232817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.56401"
                                 y3="-0.221054"
                                 z3="0.275223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.845323"
                                 y3="0.432866"
                                 z3="0.011232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.163683"
                                 y3="-0.178536"
                                 z3="0.109711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.034838"
                                 y3="1.763471"
                                 z3="-0.38832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.120202"
                                 y3="0.833401"
                                 z3="-0.243715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.62215"
                                 y3="-1.474822"
                                 z3="0.457153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.510468"
                                 y3="0.593661"
                                 z3="-0.260572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.009277"
                                 y3="-1.722087"
                                 z3="0.441617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.942257"
                                 y3="-0.702896"
                                 z3="0.088146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.208554"
                                 y3="-1.477173"
                                 z3="-1.800451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.934656"
                                 y3="1.714012"
                                 z3="0.79504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.531757"
                                 y3="-2.291902"
                                 z3="0.810574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.229336"
                                 y3="-2.217668"
                                 z3="0.283682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.642039"
                                 y3="-0.412337"
                                 z3="1.748772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.955497"
                                 y3="-0.452745"
                                 z3="2.311214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.809373"
                                 y3="-1.627726"
                                 z3="-1.052613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.138778"
                                 y3="-0.060511"
                                 z3="-1.866684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.627205"
                                 y3="2.092738"
                                 z3="-0.11449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.562602"
                                 y3="1.674022"
                                 z3="1.626923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.814263"
                                 y3="-0.606182"
                                 z3="1.138539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.098586"
                                 y3="0.049017"
                                 z3="-2.277721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.406968"
                                 y3="1.413162"
                                 z3="-1.169957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.617013"
                                 y3="-0.273525"
                                 z3="-0.588524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.28475"
                                 y3="2.529997"
                                 z3="-0.566916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.804513"
                                 y3="2.891269"
                                 z3="-0.825207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.900939"
                                 y3="-2.251043"
                                 z3="0.727482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.229688"
                                 y3="1.37438"
                                 z3="-0.531865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.383921"
                                 y3="-2.71719"
                                 z3="0.705833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.013885"
                                 y3="-0.931116"
                                 z3="0.08705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,18,19,7,8,9,10,16,5,6,11,15,14,17,13,4,3,2,1/E:(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s5;s6;s1s9s10;s3;s1s2;s13;s14;s4s14;s4s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.346134 0.000000 4.152649 5.515437 0.000000 4.180866 4.689857 8.109171 0.000000 3.842786 4.599539 1.500818 7.851471 0.000000 3.806191 5.225700 1.500297 7.842080 2.318632 0.000000 4.442555 4.740574 2.441695 8.573828 1.574609 2.472955 0.000000 4.421838 5.161294 2.440844 8.568773 2.472081 1.574884 1.567097 0.000000 2.494837 3.293371 2.459574 6.356499 1.550253 2.887313 2.591435 3.275203 0.000000 2.432285 4.199918 2.460262 6.343443 2.888576 1.550845 3.276465 2.592812 2.560139 0.000000 1.496421 2.775457 2.930658 5.675437 2.537272 2.533793 2.974882 2.973374 1.544406 1.538822 0.000000 5.633911 6.916719 1.481748 9.549176 2.499158 2.497163 3.098842 3.096756 3.797238 3.796660 4.388080 0.000000 1.407810 1.261426 5.286505 3.691454 4.655974 4.978026 5.078794 5.281950 3.206541 3.702371 2.469909 6.755103 0.000000 2.373195 2.423781 6.460488 2.274220 5.958280 6.170962 6.507544 6.640925 4.453475 4.762386 3.756445 7.935639 1.462554 0.000000 3.774174 3.063067 7.804048 2.288814 7.160160 7.536144 7.624610 7.866525 5.645885 6.162336 5.059800 9.271195 2.605283 1.456566 0.000000 2.818103 3.716779 6.739709 1.389054 6.518322 6.454265 7.241095 7.202926 5.054103 4.962327 4.314229 8.187052 2.557726 1.402165 2.300808 0.000000 4.650566 4.426353 8.706196 1.408778 8.221069 8.444865 8.811581 8.954296 6.688132 6.988964 6.074387 10.170163 3.745354 2.323898 1.436612 2.287943 0.000000 4.671818 3.214075 8.500393 3.626024 7.651398 8.248108 7.941078 8.335893 6.198633 6.992531 5.729464 9.938386 3.310174 2.644850 1.418191 3.704177 2.463162 0.000000 6.036310 5.553269 10.084172 2.558204 9.538177 9.834934 10.096846 10.288311 7.998911 8.386023 7.433146 11.545344 5.041655 3.678725 2.498159 3.669438 1.410886 2.891279 0.000000 6.027890 4.609758 9.890571 4.177863 9.032875 9.649864 9.327613 9.737149 7.572717 8.370735 7.131823 11.326943 4.694804 3.852228 2.428771 4.656737 2.791174 1.409079 2.471225 0.000000 6.600496 5.601944 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H20N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.31723"
                                 y3="0.6228"
                                 z3="0.237753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.614109"
                                 y3="-1.530239"
                                 z3="0.274848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.369112"
                                 y3="0.635897"
                                 z3="-0.671409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.589247"
                                 y3="2.077357"
                                 z3="-0.083718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.707338"
                                 y3="-0.660253"
                                 z3="-1.038157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.080889"
                                 y3="0.703545"
                                 z3="0.799388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.121202"
                                 y3="-1.667794"
                                 z3="0.098933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.37468"
                                 y3="-0.74595"
                                 z3="1.340603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.177761"
                                 y3="-0.409343"
                                 z3="-1.065057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.589717"
                                 y3="1.09653"
                                 z3="0.963969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.685025"
                                 y3="0.023382"
                                 z3="0.333209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.813389"
                                 y3="0.684661"
                                 z3="-0.998919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.762972"
                                 y3="-0.279488"
                                 z3="0.206608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.042624"
                                 y3="0.419144"
                                 z3="0.090538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.359889"
                                 y3="-0.197812"
                                 z3="0.014625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.231226"
                                 y3="1.807104"
                                 z3="0.026802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.314832"
                                 y3="0.869857"
                                 z3="-0.095009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.818507"
                                 y3="-1.539755"
                                 z3="0.025809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.703687"
                                 y3="0.6415"
                                 z3="-0.19265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.204214"
                                 y3="-1.775731"
                                 z3="-0.072347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.13565"
                                 y3="-0.701017"
                                 z3="-0.179865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.046499"
                                 y3="-0.987305"
                                 z3="-2.036516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.719048"
                                 y3="1.469122"
                                 z3="1.274239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.332231"
                                 y3="-2.418118"
                                 z3="0.283372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.037531"
                                 y3="-2.216699"
                                 z3="-0.181689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.419988"
                                 y3="-0.826242"
                                 z3="1.688175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.725031"
                                 y3="-1.003597"
                                 z3="2.196174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.63654"
                                 y3="-1.316994"
                                 z3="-1.387364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.97232"
                                 y3="0.402129"
                                 z3="-1.786424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.424599"
                                 y3="2.059383"
                                 z3="0.448343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.334452"
                                 y3="1.225983"
                                 z3="2.032431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.603038"
                                 y3="-0.864605"
                                 z3="0.987283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.9376"
                                 y3="0.609472"
                                 z3="-2.093985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.223117"
                                 y3="1.659954"
                                 z3="-0.680444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.430836"
                                 y3="-0.11784"
                                 z3="-0.527485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.481531"
                                 y3="2.594067"
                                 z3="0.053955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.99838"
                                 y3="3.007524"
                                 z3="-0.148426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.098491"
                                 y3="-2.358537"
                                 z3="0.108956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.421715"
                                 y3="1.46488"
                                 z3="-0.275595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.578932"
                                 y3="-2.80527"
                                 z3="-0.066552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.206201"
                                 y3="-0.922055"
                                 z3="-0.254254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,18,19,7,8,9,10,16,5,6,11,15,14,17,13,4,3,2,1/E:(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s5;s6;s1s9s10;s3;s1s2;s13;s14;s4s14;s4s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0277052 0.1210398 0.1141580</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= 13861 NPrTT= 70626 LenC2= 11589 LenP2D= 36833.</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= 250 RedAO= T EigKep= 6.36D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 237 239 239 239 239 MxSgAt= 41 MxSgA2= 41.</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">-918.199400156318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.140344313101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059055843217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.390249863741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249905550640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.454912832638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064662968897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.562921342856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108008510218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.569690727392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006769384536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.570713949254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001023221862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.570973787006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259837752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.570995377154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021590148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571147608331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152231177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571146392570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001215761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571148251479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001858909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571148204229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571148319638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571148324850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571148325069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571148325106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.571148325114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.571148325</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.139869433892e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.364471400269e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.919734258451e+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=500327048.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209548 IEndB=      209548 NGot=   939524096 MDV=   447103549</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103549 LenY=   447040608</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=  31375 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523432 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=500129667.</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= 31375 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.44D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.01D+02 2.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 8.53D-01 7.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.29D-04 1.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.99D-08 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.58D-12 2.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.10D-15 2.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 581 with 126 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 203.34 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">291.059 -8.659 196.064 -5.186 -0.411 122.906</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">440.407 -10.656 440.757 -14.145 -6.946 200.131</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">PT3544.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T02:51:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.78520 -18.74093 -14.05966 -13.98035 -10.01434 -9.94957 -9.94597 -9.94507 -9.92217 -9.92055 -9.91131 -9.91074 -9.91028 -9.90674 -9.90431 -9.89849 -9.89803 -9.88988 -9.88845 -9.88727 -9.88274 -0.98460 -0.91138 -0.90910 -0.84831 -0.76710 -0.73352 -0.71761 -0.68266 -0.68036 -0.67287 -0.65869 -0.61859 -0.59266 -0.57655 -0.56920 -0.54858 -0.53201 -0.51073 -0.49574 -0.48520 -0.47128 -0.44529 -0.44206 -0.44034 -0.42231 -0.41002 -0.39839 -0.39247 -0.38790 -0.38499 -0.38265 -0.37886 -0.37141 -0.35918 -0.35466 -0.35232 -0.34806 -0.34393 -0.33084 -0.32012 -0.31553 -0.30164 -0.30029 -0.29981 -0.28811 -0.28439 -0.27946 -0.26689 -0.26579 -0.24921 -0.23440 -0.21263 -0.20798 -0.19143 -0.16143</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.06580 -0.03423 -0.01441 0.04167 0.05269 0.06038 0.08632 0.09511 0.10072 0.10215 0.10334 0.10962 0.11552 0.11981 0.12636 0.12991 0.13407 0.13838 0.14415 0.14758 0.15099 0.15603 0.15740 0.16394 0.16601 0.17272 0.18043 0.18222 0.18809 0.18821 0.19897 0.20966 0.21158 0.21329 0.22011 0.22272 0.22630 0.22983 0.24023 0.25135 0.25611 0.26220 0.27326 0.27834 0.28132 0.28821 0.29241 0.30208 0.30359 0.30830 0.31326 0.31657 0.32430 0.32890 0.33985 0.34536 0.34959 0.35038 0.35179 0.35647 0.35901 0.36256 0.37126 0.37351 0.38284 0.39243 0.39894 0.40366 0.41572 0.42017 0.42250 0.42582 0.43230 0.43318 0.44516 0.44980 0.45602 0.46320 0.46946 0.47700 0.48186 0.49437 0.50296 0.50966 0.51639 0.52802 0.53284 0.54827 0.55895 0.56193 0.58413 0.58837 0.60553 0.61117 0.62947 0.63662 0.64448 0.67416 0.69558 0.71341 0.71916 0.73559 0.75949 0.77113 0.80082 0.81481 0.81888 0.85692 0.86783 0.87307 0.88151 0.90347 0.91016 0.92604 0.94104 0.94314 0.96531 0.97354 0.98120 0.98722 0.99392 1.01188 1.03792 1.04310 1.05461 1.06675 1.07035 1.09491 1.09654 1.10763 1.12166 1.13307 1.14495 1.18029 1.19349 1.19942 1.21193 1.22441 1.23831 1.24448 1.26331 1.27317 1.29437 1.31970 1.33016 1.41003 1.44441 1.46444 1.47085 1.53203 1.54930 1.72835 1.83144 22.28238 22.45784 22.49017 22.56652 22.57744 22.58508 22.59178 22.59705 22.60216 22.62324 22.65699 22.68356 22.68514 22.69316 22.70038 22.75008 22.79766 31.48089 31.55831 41.56080 41.58321</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.308365 -0.272583 -0.061977 -0.404357 -0.149892 -0.138680 -0.486967 -0.483237 -0.469019 -0.493359 0.045914 -0.646860 0.177375 0.113220 0.169499 -0.334232 0.238702 -0.388350 -0.356440 -0.240869 -0.213291 0.230342 0.230712 0.225795 0.231472 0.230207 0.216368 0.234595 0.222119 0.226567 0.208011 0.243981 0.228006 0.226430 0.195424 0.284326 0.312709 0.279974 0.229272 0.224137 0.223321</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.308365 -0.272583 -0.061977 -0.091648 0.080450 0.092032 -0.029700 -0.036662 -0.012305 -0.058781 0.289895 0.003000 0.177375 0.113220 0.169499 -0.049906 0.238702 -0.108376 -0.127169 -0.016732 0.010029</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">-5.74076219e-02 1.27080219e+00 3.48185915e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.91059155e+02 -8.65931598e+00 1.96064104e+02 -5.18585229e+00 -4.10610851e-01 1.22905575e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.4182 -0.0006 0.0008 0.0010 3.3619 14.3333 28.0192 34.6172 38.4357</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">26.9932 33.6012 38.3711 73.8728 103.4346 128.4639 157.6610 175.2634 185.7234 206.9667 222.8535 233.4759 276.6118 290.9391 322.6367 357.7420 367.1299 393.5769 425.5704 431.0292 440.6043 494.8941 501.6455 562.9355 563.6635 574.5071 605.6351 611.8619 629.6885 694.1820 713.8961 739.8562 756.0991 757.4035 761.0695 774.8040 775.9331 782.5933 820.3057 841.2983 850.1453 864.6436 867.5225 867.9299 910.7015 935.4729 945.0318 962.3606 978.4191 980.0348 986.2733 997.2504 1009.1825 1034.8259 1042.5203 1070.9981 1090.6239 1109.1022 1112.8860 1121.4677 1128.6025 1147.1156 1149.3091 1156.4045 1168.0764 1195.6712 1204.8440 1224.9242 1241.9008 1244.5245 1250.5645 1254.4694 1271.9966 1287.6597 1291.1229 1293.6013 1310.3427 1315.5015 1341.1932 1353.5152 1355.6979 1368.0848 1394.4764 1424.9419 1429.9378 1450.0199 1452.7368 1461.3045 1464.7705 1465.4769 1483.4891 1485.3382 1486.1666 1523.2746 1589.2401 1620.1637 1635.0285 2883.6135 3001.7829 3002.4986 3009.0539 3015.2704 3016.9395 3022.7253 3039.3303 3049.4705 3055.4734 3070.5562 3076.4431 3077.4776 3082.0420 3127.6518 3140.1794 3158.4926 3176.8513 3246.1789 3602.4793</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.6569 4.3476 4.4428 6.5389 4.8285 5.3168 4.4489 2.0207 4.4126 1.0786 4.0132 3.5332 2.9735 3.2943 3.9368 2.6784 2.6625 6.6931 2.9124 5.2319 2.3108 3.5582 4.5246 3.9841 1.6598 3.2474 3.5317 2.3254 6.3303 4.6931 4.8068 4.4532 4.8954 1.3871 4.4640 3.2912 3.8600 2.1770 2.5247 2.4783 1.4723 1.4463 1.8183 3.5153 3.4468 3.9545 1.3711 2.0892 2.3125 1.9281 1.3057 6.8811 2.0702 1.9633 1.6372 2.0357 1.9041 1.6533 1.3440 1.5875 1.9417 1.3339 1.7248 2.0201 1.1887 1.4837 1.5650 1.4170 1.6037 1.5896 2.6540 1.2679 1.3873 1.5934 1.9875 1.6898 1.3895 1.3242 1.6065 1.7697 1.6530 1.4956 5.3692 2.4199 1.1660 1.0879 4.0019 1.0908 1.0720 1.0626 1.0546 2.9648 1.1005 5.9028 6.4705 11.0198 7.1584 1.0532 1.0607 1.0591 1.0612 1.0634 1.0839 1.0759 1.0870 1.0886 1.1033 1.1026 1.1043 1.1005 1.1040 1.0856 1.0909 1.0968 1.0975 1.0990 1.0810</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0020 0.0029 0.0039 0.0210 0.0304 0.0517 0.0652 0.0366 0.0897 0.0272 0.1174 0.1135 0.1340 0.1643 0.2414 0.2020 0.2114 0.6109 0.3108 0.5727 0.2643 0.5135 0.6709 0.7439 0.3107 0.6315 0.7632 0.5129 1.4789 1.3325 1.4434 1.4362 1.6489 0.4688 1.5234 1.1641 1.3693 0.7856 1.0010 1.0335 0.6270 0.6371 0.8063 1.5602 1.6843 2.0389 0.7215 1.1400 1.3043 1.0911 0.7483 4.0319 1.2423 1.2387 1.0484 1.3757 1.3344 1.1983 0.9808 1.1764 1.4572 1.0342 1.3424 1.5917 0.9556 1.2498 1.3385 1.2527 1.4573 1.4506 2.4455 1.1756 1.3225 1.5566 1.9520 1.6660 1.4057 1.3501 1.7026 1.9102 1.7900 1.6492 6.1516 2.8949 1.4046 1.3476 4.9761 1.3724 1.3551 1.3446 1.3675 3.8538 1.4321 8.0699 9.6287 17.0429 11.2750 5.1600 5.6309 5.6255 5.6611 5.6966 5.8127 5.7917 5.9163 5.9645 6.0688 6.1248 6.1577 6.1410 6.1785 6.2569 6.3382 6.4467 6.5260 6.8231 8.2658</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.1382 3.1199 1.7853 0.4903 0.4421 0.1043 0.3242 0.3331 2.0457 0.2145 8.5316 11.4579 1.8940 1.2206 3.2314 2.5574 3.4420 0.5291 11.4696 7.3205 5.3169 1.2957 2.6038 4.0430 55.8753 3.8550 13.8046 34.6031 2.8579 11.8219 1.1679 0.8643 2.2823 112.8898 9.1472 9.7445 12.3859 5.9010 1.4299 3.5296 10.1696 0.6243 1.1892 2.7420 2.3881 7.4211 4.1558 3.4592 17.8728 4.9943 0.4465 478.4200 7.2621 45.2430 24.0387 26.7507 45.8729 8.7593 12.0515 173.5992 24.9613 30.0638 111.1785 1.0965 23.9774 0.8093 8.9996 7.1104 1.4032 60.9944 23.1166 3.2932 0.9684 6.4465 40.7921 35.4459 6.0272 4.4829 24.4456 3.1085 2.6185 19.4288 96.4389 69.2837 4.6554 5.3954 28.2127 8.5197 13.1031 8.9538 4.4935 2.7227 24.5843 81.9103 17.3003 212.2263 56.9247 117.2340 23.7194 20.3856 8.5676 48.9828 10.1802 54.6759 75.9891 14.6567 6.0480 17.0130 40.6035 35.6032 63.1876 0.2201 19.6112 28.3084 10.4602 1.7871 70.8828</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                        z3="0.64608"/>
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                        y3="2.003799"
                        z3="-0.540544"/>
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                        y3="-0.060511"
                        z3="-1.866684"/>
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                        id="a30"
                        x3="-2.627205"
                        y3="2.092738"
                        z3="-0.11449"/>
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                        id="a31"
                        x3="-2.562602"
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                        id="a33"
                        x3="-6.098586"
                        y3="0.049017"
                        z3="-2.277721"/>
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                        id="a34"
                        x3="-6.406968"
                        y3="1.413162"
                        z3="-1.169957"/>
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                        id="a35"
                        x3="-6.617013"
                        y3="-0.273525"
                        z3="-0.588524"/>
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                        id="a36"
                        x3="1.28475"
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                        z3="-0.566916"/>
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                        x3="3.804513"
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                        z3="-0.825207"/>
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                        y3="1.37438"
                        z3="-0.531865"/>
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                        x3="5.383921"
                        y3="-2.71719"
                        z3="0.705833"/>
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                        id="a41"
                        x3="7.013885"
                        y3="-0.931116"
                        z3="0.08705"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,18,19,7,8,9,10,16,5,6,11,15,14,17,13,4,3,2,1/E:(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s5;s6;s1s9s10;s3;s1s2;s13;s14;s4s14;s4s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
