<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281666</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.69876"
                        y3="1.32429"
                        z3="2.27899"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.76536"
                        y3="0.33161"
                        z3="-2.11147"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.03367"
                        y3="-0.05552"
                        z3="-1.65373"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.0543"
                        y3="0.57749"
                        z3="2.04141"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0618"
                        y3="1.53299"
                        z3="-0.05317"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.04835"
                        y3="0.62762"
                        z3="-0.45594"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.10406"
                        y3="0.76026"
                        z3="0.67548"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.24694"
                        y3="0.31539"
                        z3="0.23299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.26415"
                        y3="0.12092"
                        z3="0.17136"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.97791"
                        y3="-0.59249"
                        z3="-0.61102"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.93488"
                        y3="-0.45977"
                        z3="1.30442"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.21525"
                        y3="-0.81443"
                        z3="-1.7584"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17465"
                        y3="-0.17683"
                        z3="2.43992"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.55876"
                        y3="0.82354"
                        z3="1.55858"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59457"
                        y3="0.07105"
                        z3="-1.24322"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.29219"
                        y3="-1.21427"
                        z3="-0.34274"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.19261"
                        y3="-1.23694"
                        z3="1.30781"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.97376"
                        y3="0.7461"
                        z3="2.05794"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.99156"
                        y3="-0.29719"
                        z3="-1.65594"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.51984"
                        y3="2.02607"
                        z3="-0.9474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.34285"
                        y3="2.35856"
                        z3="0.58499"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.25649"
                        y3="-0.05606"
                        z3="-2.31351"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.28952"
                        y3="0.88411"
                        z3="2.64175"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.42366"
                        y3="-1.43429"
                        z3="-2.60788"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.34687"
                        y3="-0.44871"
                        z3="3.46253"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.56022"
                        y3="-1.95924"
                        z3="-1.10561"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.30392"
                        y3="-1.73087"
                        z3="0.62829"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.09585"
                        y3="-0.46296"
                        z3="-0.33066"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.05212"
                        y3="-0.60923"
                        z3="1.02903"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.41283"
                        y3="-1.66216"
                        z3="2.2975"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.14992"
                        y3="-2.07756"
                        z3="0.5997"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.2580"
                        y3="-0.28914"
                        z3="2.28814"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.68878"
                        y3="1.13045"
                        z3="1.31984"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.09602"
                        y3="1.33023"
                        z3="2.98195"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.19099"
                        y3="-1.36213"
                        z3="-1.47796"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.74534"
                        y3="0.27845"
                        z3="-1.10438"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.1449"
                        y3="-0.11237"
                        z3="-2.72938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C15H18N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</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/C15H18N2O2/c1-8-6-16-12(14(8)10(3)18)5-13-15(11(4)19)9(2)7-17-13/h6-7,16-17H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,5,12,13,10,11,14,15,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8;s9;s3s10;s4s11;s1s8;s2s9;s10;s11;s14;s15;s5;s5;s3;s4;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12972.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=000281666.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000281666</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="37">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 5 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">14 15 6 12 22 7 13 23 6 7 20 21 8 9 10 14 11 15 12 16 13 17 24 25 18 19 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2286 1.2285 1.379 1.4082 1.0195 1.379 1.4082 1.0195 1.4881 1.4881 1.1192 1.1192 1.4173 1.4173 1.4391 1.4535 1.4391 1.4535 1.3955 1.4785 1.3955 1.4785 1.072 1.0721 1.5025 1.5025 1.0995 1.1 1.1002 1.1002 1.0995 1.1 1.098 1.0972 1.1 1.098 1.0972 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">6 6 12 7 7 13 6 6 6 7 7 20 3 3 5 4 4 5 6 6 10 7 7 11 8 8 12 9 9 13 3 3 10 4 4 11 1 1 8 2 2 9 10 10 10 26 26 27 11 11 11 29 29 30 14 14 14 32 32 33 15 15 15 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">12 22 22 13 23 23 7 20 21 20 21 21 5 8 8 5 9 9 10 14 14 11 15 15 12 16 16 13 17 17 10 24 24 11 25 25 8 18 18 9 19 19 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">108.8206 124.7862 126.2473 108.8205 124.7854 126.2488 109.8229 110.923 109.4751 109.474 110.9216 106.1755 121.9085 108.7887 129.3004 121.9091 108.7882 129.3003 106.4671 123.2107 130.2763 106.4678 123.2103 130.2762 107.7553 127.6207 124.6199 107.7548 127.6195 124.6216 108.1646 122.2501 129.5853 108.165 122.2491 129.5859 121.81 119.0364 119.1513 121.8092 119.0382 119.1503 112.0712 111.5419 111.3546 106.9596 106.9928 107.652 111.3519 112.0709 111.5447 106.9941 107.6516 106.9591 111.2278 111.8454 110.8842 107.6164 107.2055 107.8577 111.227 111.8453 110.8853 107.6139 107.2076 107.8579</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 12 22 22 6 6 22 22 13 13 23 23 7 7 23 23 7 7 20 20 21 21 6 6 20 20 21 21 3 3 5 5 4 4 5 5 6 6 14 14 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 8 12 12 12 9 9 17 17 9 9 9 13 13 13 1 1 1 8 8 8 2 2 2 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">5 8 5 8 10 24 10 24 5 9 5 9 11 25 11 25 3 8 3 8 3 8 4 9 4 9 4 9 10 14 10 14 11 15 11 15 12 16 12 16 1 18 1 18 13 17 13 17 2 19 2 19 3 24 3 24 26 27 28 26 27 28 4 25 4 25 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-179.4227 0.0539 4.7412 -175.7822 0.3352 -179.7068 176.0947 -3.9473 -179.4242 0.0561 4.7314 -175.7883 0.334 -179.6984 176.1018 -3.9306 -88.6634 91.9769 32.482 -146.8777 149.3249 -30.0347 -88.6576 91.9783 149.3297 -30.0344 32.4882 -146.8759 -0.4069 177.3587 179.0189 -3.2155 -0.4092 177.3588 179.0206 -3.2114 0.6088 179.8889 -176.9407 2.3394 -15.4023 164.0402 161.7887 -18.7688 0.6103 179.8951 -176.9418 2.3429 -15.4078 164.0359 161.7862 -18.7702 -0.5835 179.4626 -179.8907 0.1554 -173.2103 -53.3118 66.9785 5.9566 125.8552 -113.8545 -0.5838 179.4517 -179.8954 0.1402 67.0332 -173.1562 -53.2566 -113.7946 6.016 125.9156 -109.1122 130.5226 10.0872 71.4296 -48.9355 -169.371 -109.1329 130.5057 10.0693 71.4078 -48.9535 -169.3899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 10217 LenP2D= 33067.</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= 226 RedAO= T EigKep= 9.07D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00062 0.00569 0.00734 0.01050 0.01197 0.01262 0.01381 0.01441 0.01459 0.01469 0.01499 0.01564 0.01625 0.01649 0.01730 0.01771 0.01820 0.01959 0.02042 0.02495 0.03069 0.03454 0.04599 0.05699 0.06728 0.07169 0.07178 0.07198 0.07247 0.07294 0.07401 0.07447 0.07472 0.07586 0.09831 0.13704 0.15076 0.15681 0.15828 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16018 0.16051 0.16093 0.16165 0.16213 0.17164 0.22687 0.22812 0.23092 0.24515 0.24740 0.24878 0.24967 0.24994 0.25008 0.25267 0.25463 0.27407 0.28298 0.31637 0.31644 0.32113 0.32365 0.33593 0.33625 0.33648 0.33658 0.33685 0.33688 0.33716 0.33742 0.33759 0.33877 0.33928 0.34001 0.34130 0.34742 0.34878 0.35433 0.35945 0.36934 0.36972 0.37158 0.37751 0.38072 0.38837 0.41352 0.43085 0.43677 0.43926 0.44173 0.44649 0.46154 0.47887 0.48052 0.56705 0.64430 0.75421 0.92198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.05712547D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00212240 0.00000291 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000250 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.43165 2.43187 2.59575 2.64552 1.95116 2.59596 2.64585 1.95021 2.84847 2.84816 2.08403 2.08367 2.69298 2.69345 2.77238 2.76949 2.77238 2.76987 2.63944 2.85278 2.63916 2.85272 2.05571 2.05570 2.88327 2.88313 2.08650 2.09147 2.08999 2.08989 2.08647 2.09169 2.09038 2.08672 2.08076 2.09006 2.08703 2.08075 1.92018 2.09321 2.25765 1.92045 2.09594 2.25541 1.94240 1.90755 1.90239 1.90273 1.90796 1.90037 2.10206 1.88626 2.29481 2.10311 1.88570 2.29433 1.86091 2.14439 2.27656 1.86124 2.14540 2.27529 1.85910 2.25840 2.16522 1.85909 2.25878 2.16479 1.89798 2.12319 2.26202 1.89795 2.12308 2.26216 2.12696 2.06325 2.09296 2.12768 2.06330 2.09217 1.92436 1.95715 1.96024 1.87328 1.87489 1.86963 1.96055 1.92441 1.95702 1.87532 1.86957 1.87268 1.92793 1.94644 1.90151 1.87176 1.89744 1.91812 1.92910 1.94481 1.90198 1.87132 1.89855 1.91750 -3.12884 0.00277 0.16444 -2.98714 0.01361 -3.12631 2.98503 -0.15489 -3.13023 0.00215 0.15844 -2.99237 0.01379 -3.12579 2.99095 -0.14862 -1.57184 1.58242 0.53064 -2.59828 2.60573 -0.52319 -1.57729 1.57600 2.60057 -0.52932 0.52504 -2.60485 -0.01712 3.07428 3.11298 -0.07881 -0.01632 3.07649 3.11468 -0.07570 0.02501 3.13433 -3.06118 0.04814 -0.24624 2.90269 2.83214 -0.30212 0.02433 3.13160 -3.06351 0.04375 -0.25180 2.89842 2.82843 -0.30452 -0.02366 3.11609 -3.13515 0.00460 -3.11861 -1.03233 1.07425 -0.01437 2.07191 -2.10469 -0.02334 3.11603 -3.13293 0.00644 1.06710 -3.12498 -1.03953 -2.11421 -0.02310 2.06235 -1.92696 2.27646 0.15617 1.20757 -0.87220 -2.99249 -1.94686 2.25740 0.13862 1.18641 -0.89251 -3.01129</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00013 0.00010 0.00009 0.00004 0.00001 0.00010 0.00004 0.00001 0.00005 0.00004 0.00001 0.00001 0.00007 0.00003 0.00001 -0.00009 0.00003 -0.00008 -0.00004 0.00002 -0.00003 0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00005 -0.00003 -0.00002 -0.00004 -0.00006 -0.00004 0.00000 -0.00008 -0.00007 0.00001 -0.00008 0.00001 -0.00006 0.00005 -0.00001 -0.00006 0.00007 -0.00012 0.00003 0.00003 0.00003 0.00004 -0.00001 0.00001 -0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00009 0.00005 0.00000 -0.00005 0.00004 0.00004 -0.00008 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00005 -0.00003 -0.00011 0.00014 -0.00006 -0.00011 0.00017 0.00006 0.00000 -0.00003 -0.00003 -0.00002 0.00002 -0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00008 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00006 0.00000 0.00001 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00003 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">0.00031 0.00029 0.00016 0.00006 0.00010 0.00017 0.00005 0.00007 0.00019 0.00020 0.00001 -0.00001 0.00011 0.00012 0.00007 -0.00029 0.00012 -0.00027 -0.00002 0.00020 -0.00004 0.00021 -0.00007 -0.00007 0.00012 0.00013 -0.00013 -0.00016 -0.00005 -0.00005 -0.00012 -0.00018 -0.00006 -0.00004 -0.00028 -0.00008 -0.00005 -0.00028 0.00004 -0.00045 0.00044 0.00006 -0.00049 0.00046 -0.00028 -0.00003 0.00001 0.00010 -0.00005 0.00027 0.00005 -0.00013 0.00008 0.00003 -0.00015 0.00012 0.00010 -0.00013 0.00004 0.00010 -0.00019 0.00010 -0.00004 0.00014 -0.00009 -0.00006 0.00022 -0.00016 0.00004 0.00013 -0.00018 0.00006 0.00016 -0.00022 -0.00028 -0.00017 0.00044 -0.00032 -0.00021 0.00053 0.00019 -0.00003 -0.00008 -0.00004 -0.00006 0.00001 -0.00005 0.00017 -0.00001 -0.00008 0.00004 -0.00007 0.00004 -0.00002 0.00002 -0.00008 -0.00006 0.00011 -0.00006 0.00009 0.00002 -0.00006 -0.00009 0.00010 0.00067 -0.00007 0.00043 -0.00031 -0.00016 0.00077 0.00000 0.00092 0.00076 0.00031 0.00057 0.00013 -0.00032 0.00065 -0.00023 0.00075 -0.00033 0.00061 -0.00041 0.00054 -0.00009 0.00085 -0.00003 0.00054 0.00012 0.00068 -0.00023 0.00033 0.00026 0.00046 -0.00059 -0.00040 -0.00018 0.00010 -0.00069 -0.00041 -0.00036 -0.00019 -0.00056 -0.00040 -0.00090 0.00046 -0.00066 0.00070 -0.00001 0.00001 -0.00031 -0.00029 0.00000 -0.00063 0.00036 -0.00028 0.00032 -0.00070 0.00016 -0.00086 0.00278 0.00285 0.00278 0.00298 0.00304 0.00297 0.00020 -0.00088 0.00017 -0.00091 0.00326 0.00324 0.00326 0.00329 0.00327 0.00329 0.00126 0.00135 0.00122 -0.00005 0.00004 -0.00009 0.00085 0.00091 0.00072 0.00146 0.00152 0.00133</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">-0.00004 -0.00006 0.00005 -0.00007 -0.00012 0.00008 -0.00008 -0.00003 -0.00005 -0.00012 -0.00001 0.00001 0.00004 -0.00006 -0.00011 0.00008 -0.00017 0.00008 -0.00004 -0.00012 0.00001 -0.00011 -0.00001 -0.00001 -0.00015 -0.00015 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00008 0.00008 0.00007 -0.00012 0.00011 0.00006 0.00005 0.00015 -0.00002 -0.00005 0.00009 0.00010 -0.00024 -0.00001 0.00013 -0.00014 0.00019 0.00007 -0.00010 0.00001 0.00010 0.00000 0.00010 -0.00010 -0.00014 0.00016 0.00003 -0.00014 0.00000 0.00016 0.00019 -0.00009 -0.00012 0.00018 -0.00011 -0.00006 -0.00013 0.00014 -0.00001 -0.00009 0.00013 -0.00004 0.00022 -0.00022 -0.00001 0.00017 -0.00012 -0.00004 0.00001 -0.00004 -0.00010 -0.00002 0.00005 0.00012 -0.00013 -0.00001 -0.00004 0.00005 0.00016 -0.00003 0.00031 -0.00035 0.00008 -0.00008 0.00023 -0.00017 0.00044 -0.00049 0.00007 -0.00011 0.00027 -0.00017 0.00124 0.00148 0.00013 0.00037 -0.00090 -0.00010 0.00035 0.00115 0.00025 -0.00006 -0.00063 -0.00093 0.00000 0.00028 0.00098 0.00125 0.00101 0.00071 0.00068 0.00038 0.00084 0.00054 -0.00054 -0.00015 -0.00028 0.00010 -0.00040 -0.00002 -0.00145 -0.00050 -0.00118 -0.00022 0.00009 0.00064 -0.00026 0.00029 0.00090 0.00056 -0.00015 -0.00050 -0.00125 -0.00120 -0.00005 -0.00001 -0.00008 0.00032 -0.00068 -0.00028 0.00099 0.00023 0.00167 0.00092 -0.00003 -0.00091 0.00029 -0.00059 0.00064 0.00058 0.00063 0.00024 0.00019 0.00024 0.00005 -0.00026 -0.00033 -0.00063 0.00020 0.00018 0.00011 0.00067 0.00065 0.00058 -0.00335 -0.00323 -0.00284 -0.00339 -0.00327 -0.00288 -0.00426 -0.00410 -0.00362 -0.00353 -0.00337 -0.00289</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">0.00028 0.00024 0.00022 -0.00001 -0.00002 0.00025 -0.00003 0.00003 0.00013 0.00008 0.00000 0.00001 0.00015 0.00006 -0.00004 -0.00021 -0.00005 -0.00019 -0.00005 0.00009 -0.00003 0.00010 -0.00008 -0.00008 -0.00003 -0.00002 -0.00012 -0.00017 -0.00003 -0.00002 -0.00011 -0.00018 -0.00015 0.00004 -0.00021 -0.00020 0.00005 -0.00022 0.00009 -0.00030 0.00042 0.00000 -0.00040 0.00056 -0.00051 -0.00004 0.00013 -0.00004 0.00014 0.00034 -0.00006 -0.00013 0.00018 0.00003 -0.00005 0.00002 -0.00004 0.00003 0.00006 -0.00003 -0.00018 0.00026 0.00015 0.00005 -0.00021 0.00012 0.00010 -0.00021 -0.00009 0.00027 -0.00019 -0.00004 0.00029 -0.00026 -0.00006 -0.00039 0.00044 -0.00015 -0.00033 0.00048 0.00021 -0.00008 -0.00018 -0.00006 -0.00001 0.00013 -0.00018 0.00016 -0.00005 -0.00003 0.00020 -0.00010 0.00035 -0.00038 0.00009 -0.00016 0.00017 -0.00006 0.00038 -0.00040 0.00009 -0.00017 0.00018 -0.00007 0.00191 0.00140 0.00057 0.00007 -0.00106 0.00066 0.00035 0.00207 0.00100 0.00025 -0.00006 -0.00080 -0.00032 0.00093 0.00075 0.00200 0.00068 0.00132 0.00028 0.00092 0.00075 0.00139 -0.00056 0.00038 -0.00016 0.00079 -0.00063 0.00032 -0.00119 -0.00004 -0.00177 -0.00062 -0.00010 0.00074 -0.00096 -0.00012 0.00055 0.00037 -0.00071 -0.00089 -0.00215 -0.00074 -0.00071 0.00069 -0.00009 0.00034 -0.00100 -0.00057 0.00099 -0.00040 0.00203 0.00064 0.00029 -0.00162 0.00045 -0.00145 0.00342 0.00343 0.00342 0.00322 0.00323 0.00321 0.00024 -0.00113 -0.00016 -0.00154 0.00346 0.00342 0.00337 0.00396 0.00392 0.00387 -0.00209 -0.00188 -0.00162 -0.00344 -0.00323 -0.00297 -0.00341 -0.00319 -0.00290 -0.00207 -0.00185 -0.00156</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.43193 2.43211 2.59597 2.64551 1.95114 2.59621 2.64583 1.95024 2.84860 2.84823 2.08402 2.08367 2.69313 2.69351 2.77234 2.76927 2.77233 2.76968 2.63938 2.85286 2.63913 2.85282 2.05563 2.05562 2.88324 2.88311 2.08638 2.09130 2.08996 2.08987 2.08636 2.09151 2.09023 2.08676 2.08055 2.08987 2.08709 2.08053 1.92027 2.09290 2.25807 1.92045 2.09554 2.25596 1.94189 1.90751 1.90253 1.90268 1.90810 1.90071 2.10201 1.88613 2.29499 2.10314 1.88565 2.29434 1.86087 2.14442 2.27663 1.86121 2.14522 2.27555 1.85926 2.25845 2.16501 1.85921 2.25888 2.16457 1.89789 2.12346 2.26183 1.89791 2.12337 2.26190 2.12690 2.06287 2.09339 2.12753 2.06298 2.09265 1.92457 1.95708 1.96006 1.87322 1.87488 1.86977 1.96037 1.92457 1.95697 1.87529 1.86977 1.87258 1.92828 1.94607 1.90161 1.87160 1.89761 1.91805 1.92948 1.94441 1.90207 1.87115 1.89873 1.91743 -3.12693 0.00417 0.16501 -2.98707 0.01254 -3.12565 2.98538 -0.15282 -3.12922 0.00240 0.15839 -2.99317 0.01347 -3.12486 2.99171 -0.14663 -1.57116 1.58374 0.53091 -2.59737 2.60648 -0.52181 -1.57786 1.57638 2.60041 -0.52854 0.52441 -2.60454 -0.01830 3.07423 3.11122 -0.07943 -0.01641 3.07724 3.11372 -0.07581 0.02556 3.13470 -3.06189 0.04725 -0.24839 2.90194 2.83143 -0.30143 0.02424 3.13193 -3.06451 0.04318 -0.25081 2.89802 2.83046 -0.30389 -0.02337 3.11447 -3.13470 0.00314 -3.11519 -1.02890 1.07767 -0.01115 2.07513 -2.10148 -0.02309 3.11490 -3.13309 0.00490 1.07056 -3.12156 -1.03615 -2.11025 -0.01918 2.06622 -1.92905 2.27458 0.15455 1.20412 -0.87543 -2.99546 -1.95027 2.25421 0.13572 1.18434 -0.89436 -3.01285</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000170 0.000042 0.009016 0.002122</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">-1.078979e-06</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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 5 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">14 15 6 12 22 7 13 23 6 7 20 21 8 9 10 14 11 15 12 16 13 17 24 25 18 19 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2868 1.2869 1.3736 1.3999 1.0325 1.3737 1.4001 1.032 1.5073 1.5072 1.1028 1.1026 1.4251 1.4253 1.4671 1.4655 1.4671 1.4658 1.3967 1.5096 1.3966 1.5096 1.0878 1.0878 1.5258 1.5257 1.1041 1.1068 1.106 1.1059 1.1041 1.1069 1.1062 1.1042 1.1011 1.106 1.1044 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">6 6 12 7 7 13 6 6 6 7 7 20 3 3 5 4 4 5 6 6 10 7 7 11 8 8 12 9 9 13 3 3 10 4 4 11 1 1 8 2 2 9 10 10 10 26 26 27 11 11 11 29 29 30 14 14 14 32 32 33 15 15 15 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">12 22 22 13 23 23 7 20 21 20 21 21 5 8 8 5 9 9 10 14 14 11 15 15 12 16 16 13 17 17 10 24 24 11 25 25 8 18 18 9 19 19 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.0181 119.9318 129.3538 110.0339 120.0888 129.2252 111.2915 109.2945 108.9991 109.0182 109.318 108.883 120.4394 108.0745 131.483 120.4994 108.0427 131.4553 106.622 122.8643 130.4373 106.6413 122.9223 130.3644 106.5188 129.3966 124.058 106.518 129.4185 124.0333 108.746 121.6499 129.604 108.7444 121.6433 129.6123 121.8656 118.2156 119.9175 121.9073 118.2185 119.8724 110.258 112.1367 112.3134 107.3313 107.4232 107.1221 112.3313 110.2606 112.1289 107.4478 107.1185 107.2966 110.4625 111.5231 108.9488 107.2438 108.7155 109.9 110.5291 111.4296 108.9752 107.2187 108.7792 109.8646</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">12 12 22 22 6 6 22 22 13 13 23 23 7 7 23 23 7 7 20 20 21 21 6 6 20 20 21 21 3 3 5 5 4 4 5 5 6 6 14 14 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 8 12 12 12 9 9 17 17 9 9 9 13 13 13 1 1 1 8 8 8 2 2 2 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">5 8 5 8 10 24 10 24 5 9 5 9 11 25 11 25 3 8 3 8 3 8 4 9 4 9 4 9 10 14 10 14 11 15 11 15 12 16 12 16 1 18 1 18 13 17 13 17 2 19 2 19 3 24 3 24 26 27 28 26 27 28 4 25 4 25 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-179.2691 0.1588 9.4217 -171.1505 0.7795 -179.1246 171.0296 -8.8746 -179.3488 0.1231 9.0782 -171.45 0.7899 -179.0948 171.3691 -8.5156 -90.06 90.666 30.4033 -148.8707 149.2973 -29.9767 -90.3722 90.2979 149.0019 -30.3281 30.0828 -149.2471 -0.9808 176.1432 178.3608 -4.5152 -0.9349 176.2701 178.4578 -4.3371 1.4331 179.5838 -175.3926 2.7581 -14.1085 166.3116 162.2697 -17.3101 1.3942 179.4272 -175.5265 2.5066 -14.4274 166.0674 162.0573 -17.448 -1.3555 178.5385 -179.6306 0.2635 -178.683 -59.1483 61.55 -0.8231 118.7115 -120.5901 -1.3371 178.5354 -179.5035 0.369 61.1403 -179.048 -59.5605 -121.1354 -1.3237 118.1638 -110.4066 130.4317 8.9478 69.1885 -49.9733 -171.4571 -111.5469 129.3394 7.9424 67.9765 -51.1372</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-1.698757"
                                 y3="1.324291"
                                 z3="2.278988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.765363"
                                 y3="0.331613"
                                 z3="-2.111468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.033672"
                                 y3="-0.05552"
                                 z3="-1.653731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.054298"
                                 y3="0.577491"
                                 z3="2.041405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.061804"
                                 y3="1.532994"
                                 z3="-0.053174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.048348"
                                 y3="0.627624"
                                 z3="-0.455935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.104057"
                                 y3="0.760256"
                                 z3="0.675479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.246938"
                                 y3="0.315386"
                                 z3="0.232994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.264149"
                                 y3="0.120915"
                                 z3="0.171358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.977914"
                                 y3="-0.592488"
                                 z3="-0.611015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.934881"
                                 y3="-0.459772"
                                 z3="1.304418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.215254"
                                 y3="-0.814428"
                                 z3="-1.758395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.174651"
                                 y3="-0.176834"
                                 z3="2.439924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.558764"
                                 y3="0.823544"
                                 z3="1.558584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.594567"
                                 y3="0.071053"
                                 z3="-1.243215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.292192"
                                 y3="-1.214265"
                                 z3="-0.342738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.192615"
                                 y3="-1.236935"
                                 z3="1.307807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.973757"
                                 y3="0.746104"
                                 z3="2.057936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.991561"
                                 y3="-0.29719"
                                 z3="-1.655942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.519836"
                                 y3="2.026069"
                                 z3="-0.947402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.34285"
                                 y3="2.358561"
                                 z3="0.584986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.256492"
                                 y3="-0.056056"
                                 z3="-2.313511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.289521"
                                 y3="0.884109"
                                 z3="2.641746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.423663"
                                 y3="-1.434285"
                                 z3="-2.607881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.34687"
                                 y3="-0.44871"
                                 z3="3.462528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.560217"
                                 y3="-1.959242"
                                 z3="-1.105614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.303924"
                                 y3="-1.730871"
                                 z3="0.628286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.095851"
                                 y3="-0.462959"
                                 z3="-0.330659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.052122"
                                 y3="-0.609226"
                                 z3="1.029031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.412829"
                                 y3="-1.662163"
                                 z3="2.297502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.149919"
                                 y3="-2.077563"
                                 z3="0.599698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.257996"
                                 y3="-0.289141"
                                 z3="2.288143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.688776"
                                 y3="1.130454"
                                 z3="1.31984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.096015"
                                 y3="1.330231"
                                 z3="2.981953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.190992"
                                 y3="-1.362129"
                                 z3="-1.477961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.745343"
                                 y3="0.278453"
                                 z3="-1.104384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.144901"
                                 y3="-0.112371"
                                 z3="-2.729382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C15H18N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18N2O2/c1-8-6-16-12(14(8)10(3)18)5-13-15(11(4)19)9(2)7-17-13/h6-7,16-17H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,5,12,13,10,11,14,15,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8;s9;s3s10;s4s11;s1s8;s2s9;s10;s11;s14;s15;s5;s5;s3;s4;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.679933 0.000000 4.220485 2.862515 0.000000 2.862423 4.220477 4.291195 0.000000 2.929524 2.929506 2.507036 2.507048 0.000000 2.896236 3.278015 1.378991 3.265018 1.488069 0.000000 3.277978 2.896228 3.265057 1.378997 1.488069 2.435269 0.000000 2.346163 4.647077 2.273613 3.773223 2.625786 1.417298 3.409233 0.000000 4.647025 2.346162 3.773288 2.273604 2.625777 3.409236 1.417289 4.515697 0.000000 3.696269 5.060039 2.270610 4.966177 3.750833 2.288219 4.488593 1.439066 5.347923 0.000000 5.059967 3.696260 4.966234 2.270607 3.750832 4.488584 2.288220 5.347903 1.439064 6.216723 0.000000 4.597972 4.157329 1.408202 5.202489 3.688246 2.266624 4.406949 2.289785 4.966273 1.395489 6.002541 0.000000 4.157231 4.597957 5.202506 1.408195 3.688248 4.406912 2.266622 4.966213 2.289772 6.002493 1.395485 6.107673 0.000000 1.228553 5.692921 3.663008 3.653474 3.157287 2.525476 3.768307 1.453495 5.067403 2.624499 5.647268 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="226">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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">1.13237 0.85933 0.95939 0.86245 1.20800 1.02523 1.19321 0.33078 0.35271 0.35423 1.13237 0.85933 0.95937 0.86248 1.20605 1.00863 1.21180 0.33753 0.37377 0.32658 1.15919 0.83106 0.83776 0.72393 1.03243 1.05069 1.02773 0.21343 0.29512 0.20506 1.15919 0.83106 0.83776 0.72390 1.03822 1.07270 0.99994 0.23259 0.34763 0.13314 1.17412 0.81420 0.71419 0.72734 0.88438 0.90038 0.94554 0.11120 0.16813 0.23408 1.17437 0.81392 0.76006 0.32832 0.90399 0.84238 0.81588 -0.03852 0.04291 0.02642 1.17437 0.81392 0.76006 0.32836 0.89422 0.85623 0.81185 -0.01438 0.08210 -0.03658 1.17422 0.81390 0.73998 0.47745 0.88658 0.87803 0.89808 -0.00262 0.14191 0.06950 1.17422 0.81390 0.73993 0.47782 0.88497 0.87213 0.90567 0.02164 0.16839 0.01890 1.17430 0.81392 0.74948 0.36469 0.88997 0.84739 0.87850 -0.06461 0.06583 -0.04730 1.17430 0.81392 0.74949 0.36458 0.88358 0.83740 0.89485 -0.04013 0.11633 -0.12222 1.17430 0.81418 0.74914 0.49802 0.80941 0.86438 0.94244 0.13349 0.24249 0.19510 1.17430 0.81418 0.74913 0.49801 0.81517 0.83994 0.96114 0.14335 0.23480 0.19280 1.17454 0.81369 0.79174 0.30234 0.89888 0.71593 0.88785 0.00851 0.15359 0.10407 1.17454 0.81369 0.79172 0.30237 0.89235 0.69420 0.91619 0.01230 0.15781 0.09557 1.17415 0.81429 0.72265 0.72552 0.89748 0.92139 0.93393 0.17975 0.21343 0.24161 1.17415 0.81429 0.72267 0.72548 0.90016 0.91452 0.93811 0.18350 0.20088 0.25027 1.17418 0.81420 0.72875 0.71474 0.89045 0.92959 0.93237 0.15483 0.21254 0.23109 1.17418 0.81420 0.72876 0.71475 0.89043 0.92234 0.93963 0.15703 0.20407 0.23745 0.50050 0.24287 0.50051 0.24285 0.47594 0.16028 0.47595 0.16030 0.52074 0.20633 0.52074 0.20639 0.51301 0.25358 0.51271 0.26884 0.51260 0.26184 0.51259 0.26187 0.51301 0.25363 0.51272 0.26889 0.50850 0.25843 0.50983 0.25569 0.50741 0.23987 0.50850 0.25843 0.50983 0.25563 0.50742 0.23985</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0636 -1.5348 0.2977</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5647</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.8218 -112.4350 -110.6257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2959 1.9311 -0.1182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4724 -6.1408 -4.3316 -0.2959 1.9311 -0.1182</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.4902 -29.1761 -62.4890 0.1620 -29.0288 -18.0273 0.7625 -30.3903 -34.4112 -3.1394</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4855.3494 -599.5706 -1617.8418 80.6656 -8.1283 109.6205 -121.0054 152.5959 -121.6287 -948.3973 -1110.1567 -388.7177 -36.3860 31.2839 46.3907</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="-1.664251"
                                 y3="1.2694"
                                 z3="2.363983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.718779"
                                 y3="0.247609"
                                 z3="-2.169434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.084323"
                                 y3="0.057929"
                                 z3="-1.671199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.119939"
                                 y3="0.687783"
                                 z3="2.020544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.063465"
                                 y3="1.589418"
                                 z3="-0.06062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.082386"
                                 y3="0.691976"
                                 z3="-0.45268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.14355"
                                 y3="0.81774"
                                 z3="0.653186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.28147"
                                 y3="0.338591"
                                 z3="0.231511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.298697"
                                 y3="0.140209"
                                 z3="0.165228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.033831"
                                 y3="-0.542799"
                                 z3="-0.668177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.997027"
                                 y3="-0.397649"
                                 z3="1.337986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.251529"
                                 y3="-0.701679"
                                 z3="-1.814308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.227036"
                                 y3="-0.053371"
                                 z3="2.451102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.573082"
                                 y3="0.772066"
                                 z3="1.60078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.599845"
                                 y3="0.006378"
                                 z3="-1.262999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.36708"
                                 y3="-1.217839"
                                 z3="-0.454332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.267658"
                                 y3="-1.209721"
                                 z3="1.408067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.985686"
                                 y3="0.629594"
                                 z3="2.159528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.988827"
                                 y3="-0.44126"
                                 z3="-1.708045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.490682"
                                 y3="2.051609"
                                 z3="-0.9662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.314587"
                                 y3="2.385577"
                                 z3="0.601949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.238142"
                                 y3="0.07576"
                                 z3="-2.262587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.292751"
                                 y3="0.995694"
                                 z3="2.55532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.441042"
                                 y3="-1.294383"
                                 z3="-2.706596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.386622"
                                 y3="-0.28232"
                                 z3="3.502525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.629719"
                                 y3="-1.832472"
                                 z3="-1.333161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.358623"
                                 y3="-1.888251"
                                 z3="0.426233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.186315"
                                 y3="-0.490618"
                                 z3="-0.30205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.137687"
                                 y3="-0.66507"
                                 z3="0.996408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.501898"
                                 y3="-1.463461"
                                 z3="2.456785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.185318"
                                 y3="-2.161835"
                                 z3="0.849616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.236782"
                                 y3="-0.437341"
                                 z3="2.308658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.738545"
                                 y3="1.049717"
                                 z3="1.469561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.03938"
                                 y3="1.144375"
                                 z3="3.131394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.165934"
                                 y3="-1.495544"
                                 z3="-1.42452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.779986"
                                 y3="0.163156"
                                 z3="-1.23006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.059969"
                                 y3="-0.351968"
                                 z3="-2.803196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H18N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18N2O2/c1-8-6-16-12(14(8)10(3)18)5-13-15(11(4)19)9(2)7-17-13/h6-7,16-17H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,5,12,13,10,11,14,15,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8;s9;s3s10;s4s11;s1s8;s2s9;s10;s11;s14;s15;s5;s5;s3;s4;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.748115 0.000000 4.252843 2.853348 0.000000 2.864952 4.255382 4.345624 0.000000 2.994347 2.997934 2.501368 2.502064 0.000000 2.933526 3.315302 1.373611 3.311660 1.507344 0.000000 3.318821 2.936515 3.308095 1.373723 1.507179 2.488684 0.000000 2.407239 4.666349 2.265445 3.859036 2.673693 1.425063 3.483986 0.000000 4.670606 2.408004 3.850202 2.265283 2.673476 3.481088 1.425312 4.584941 0.000000 3.788641 5.046367 2.273215 5.098760 3.809031 2.319320 4.587764 1.467083 5.440304 0.000000 5.055615 3.788439 5.091185 2.273215 3.809241 4.586434 2.319806 5.443241 1.467079 6.357437 0.000000 4.657055 4.097635 1.399949 5.291833 3.699155 2.272268 4.463600 2.295307 5.033080 1.396730 6.129987 0.000000 4.110892 4.658139 5.288747 1.400126 3.699803 4.465397 2.272725 5.040521 2.295175 6.135647 1.396581 6.218647 0.000000 1.286776 5.736692 3.665002 3.717756 3.221753 2.538757 3.835802 1.465549 5.118035 2.662578 5.697667 3.733382 4.944242 0.000000 5.738705 1.286893 3.707071 3.665526 3.222569 3.832164 2.539855 5.115776 1.465753 5.691547 2.661976 4.933672 3.733242 5.962103 0.000000 4.629745 6.490516 3.726238 6.313778 5.259794 3.799555 5.978062 2.691212 6.830866 1.509624 7.623332 2.567394 7.299309 3.376630 7.119740 0.000000 6.499797 4.628078 6.303372 3.726094 5.259986 5.975098 3.800064 6.831737 2.691425 7.620191 1.509594 7.289829 2.566944 7.124629 3.375661 8.833306 0.000000 2.416653 7.171245 4.839337 5.107848 4.716561 3.905980 5.349162 2.589649 6.611369 3.205690 7.105522 4.535522 6.256946 1.525761 7.447906 3.223466 8.489138 0.000000 7.173916 2.416721 5.097784 4.838143 4.716580 5.345780 3.905905 6.609590 2.589169 7.099955 3.203728 6.246692 4.533527 7.448432 1.525687 8.485050 3.221557 8.927357 0.000000 4.042983 2.492069 2.636744 3.343146 1.102819 2.141692 2.138009 3.471854 2.864000 4.386565 4.194032 3.977387 4.373079 4.196816 2.952901 5.877853 5.526207 5.641824 4.359099 0.000000 2.484394 4.047968 3.343297 2.636813 1.102628 2.137765 2.141705 2.862867 3.472989 4.193196 4.388039 4.372779 3.978402 2.949896 4.199110 5.524766 5.879877 4.357350 5.643266 1.794180 0.000000 4.986353 1.966660 1.032511 4.534773 2.689012 2.090032 3.310791 3.234934 3.511978 3.277290 4.863596 2.204336 5.320963 4.567536 3.009678 4.689490 5.952176 5.822879 4.294427 2.473010 3.680579 0.000000 1.985292 4.991642 4.543038 1.032005 2.692252 3.321341 2.091325 3.529658 3.235462 4.880987 3.276647 5.333675 2.202921 3.028887 4.569571 5.972584 4.688276 4.312273 5.822551 3.681744 2.473114 4.933594 0.000000 5.734732 4.468825 2.177494 6.241427 4.646510 3.297227 5.347756 3.365195 5.724556 2.251983 6.836327 1.087837 7.066322 4.779239 5.402452 2.964486 7.870468 5.455894 6.562632 4.776991 5.386129 2.631958 6.356558 0.000000 4.484829 5.735674 6.239442 2.177580 4.647199 5.350413 3.297589 5.733773 3.365087 6.844261 2.251915 7.068028 1.087831 5.415444 4.779019 7.883173 2.963970 6.575830 5.453655 5.386215 4.777818 6.344614 2.629604 7.929930 0.000000 5.664317 6.732720 4.032086 7.117415 5.945979 4.442033 6.655812 3.560335 7.357961 2.156924 8.207374 2.676934 8.031248 4.429603 7.460086 1.104126 9.330887 4.321508 8.738155 6.437332 6.336951 4.877615 6.881098 2.639350 8.661170 0.000000 4.580969 6.945085 4.348319 6.260385 5.646775 4.261900 6.135781 3.051443 6.964387 2.182441 7.560342 3.296637 7.130062 3.412477 7.406983 1.106760 8.708451 3.079438 8.736638 6.401337 5.886485 5.297684 5.872429 3.720808 7.585573 1.781031 0.000000 4.755032 7.191136 4.359107 6.822896 5.651994 4.273577 6.533871 3.067637 7.526068 2.184024 8.346583 3.308238 7.920152 3.470464 7.860961 1.105977 9.634273 2.959012 9.282376 6.255582 5.729175 5.352467 6.355615 3.736898 8.477474 1.781450 1.780126 0.000000 7.202694 4.748101 6.808249 4.361348 5.652234 6.529221 4.274301 7.525709 3.065811 8.340233 2.184174 7.905820 3.310921 7.866803 3.463583 9.630722 1.105920 9.287892 2.946868 5.729470 6.260138 6.330041 5.353667 8.458451 3.741052 10.109003 9.591724 10.406798 0.000000 6.745261 5.663516 7.110607 4.031848 5.946182 6.655458 4.442448 7.362970 3.560490 8.209763 2.156919 8.026913 2.676449 7.468981 4.428886 9.337757 1.104112 8.746904 4.319021 6.337381 6.438481 6.863648 4.875866 8.654103 2.638760 9.893750 9.100133 10.120231 1.781672 0.000000 6.948679 4.583001 6.249077 4.346026 5.647132 6.130980 4.262488 6.960857 3.054035 7.552554 2.182405 7.117693 3.293212 7.405943 3.417311 8.702582 1.106873 8.733456 3.088789 5.890724 6.402299 5.853173 5.294477 7.570188 3.715616 9.087236 8.558798 9.588890 1.780129 1.780714 0.000000 3.087708 7.482725 5.101230 5.481184 5.311625 4.341724 5.767477 2.956324 6.902199 3.212438 7.298752 4.583661 6.476780 2.175237 7.726130 2.874068 8.586800 1.106182 9.153937 6.266457 5.124972 6.094971 4.757216 5.395551 6.731927 3.919648 2.379813 2.778533 9.468608 8.799966 8.719774 0.000000 3.209288 7.455380 4.919487 5.895457 5.068731 4.146142 5.943006 2.841775 7.214656 3.164187 7.870912 4.476207 7.120361 2.187130 7.899835 2.996858 9.285501 1.104244 9.406764 5.855043 4.701987 5.927153 5.147400 5.311649 7.528298 4.021705 3.140785 2.389924 10.035154 9.626861 9.504406 1.779660 0.000000 2.499157 7.877776 5.742615 5.297267 5.217313 4.668412 5.754213 3.485520 7.069492 4.277198 7.423286 5.573535 6.416024 2.152074 8.042700 4.306375 8.804459 1.101093 9.507182 6.175339 4.670413 6.684787 4.372794 6.525668 6.592929 5.398367 4.076350 3.972052 9.594311 8.955967 9.153316 1.793791 1.805402 0.000000 7.482562 3.095488 5.480814 5.090527 5.311070 5.768412 4.336236 6.904745 2.947806 7.301807 3.194238 6.478116 4.567234 7.727149 2.175890 8.592480 2.848787 9.154808 1.106015 5.128336 6.264562 4.750499 6.086619 6.733224 5.377139 8.802577 8.731985 9.472823 2.737679 3.895950 2.369813 9.255379 9.702773 9.749497 0.000000 7.461174 3.203208 5.881819 4.923170 5.064325 5.937287 4.147139 7.213261 2.846779 7.865737 3.176210 7.108551 4.485018 7.902660 2.186020 9.283196 3.017778 9.409776 1.104410 4.694039 5.852357 5.123999 5.929376 7.513177 5.322029 9.619548 9.511349 10.030742 2.402305 4.039312 3.175573 9.704908 9.933598 9.887684 1.779371 0.000000 7.880056 2.498463 5.283292 5.743982 5.221374 5.749657 4.671220 7.064006 3.486525 7.410582 4.275666 6.398063 5.572831 8.040885 2.152344 8.791022 4.302744 9.503929 1.101086 4.678840 6.182710 4.353042 6.687437 6.569674 6.524343 8.936642 9.146697 9.579600 3.961881 5.394267 4.078525 9.745482 9.881044 10.151742 1.794364 1.805141 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6354671 0.2501340 0.2001398</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 10177 LenP2D= 32824.</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= 226 RedAO= T EigKep= 9.72D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37.</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">-840.874545090706</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.013643476754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139098386048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.149109722428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135466245674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.439080015858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.710029706570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.203867667279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.764787651421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.268435086309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064567419030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.271857785833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003422699524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272048535506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190749674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272068216900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019681393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272072547101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004330201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272099606455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027059354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272100191984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000585529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272100068384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000123600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272100290045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272100303681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272100303968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272100304038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.272100304047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-841.272100304</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">8.380736482649e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.833858857131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.718260800779e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</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=  25651 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">-2.50317997e-02 -6.03847858e-01 1.17120665e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053159220 0.030094907 0.046768865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051242244 0.014499695 -0.055247164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017734912 -0.004689605 0.004884185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017290201 -0.007568155 -0.002412500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001003192 0.025940666 -0.004952092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001442787 0.001261402 -0.007638189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001278642 0.004117595 0.006385334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007360198 -0.000977122 -0.008104317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007366462 0.002717935 0.007859408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003014925 -0.004006507 -0.012344322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003073198 0.001102974 0.012937117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005399103 0.008862990 0.010264955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004824844 0.004694974 -0.012921187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039807663 -0.021759146 -0.034046315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038488290 -0.010536307 0.040307946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012848564 -0.007702486 0.000412572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012253136 -0.008315128 0.002581587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014806439 0.002526096 0.007355133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014802767 -0.001499172 -0.007515603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003981832 -0.007072587 0.006174705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003298229 -0.009249174 -0.003029371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007968114 0.004487980 0.001194040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007655208 0.004327731 -0.003000869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001408601 -0.006696396 -0.009033564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001013611 -0.002912703 0.010896283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385813 -0.001643971 -0.002870842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002023691 -0.002140975 0.002994104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004424015 0.001340321 0.001353920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004509885 0.000370177 -0.001674703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000512424 -0.000429440 0.003274751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001796435 -0.003165958 -0.001991501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468014 -0.004747992 -0.000293614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003088395 -0.000219086 -0.004097753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003621644 0.001330350 0.001377643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001119788 -0.004400449 0.002036922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003136924 0.001075163 0.003950744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003519112 0.000981404 -0.001836305</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055247164</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014298723</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-841.288953392843</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289022133193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068740350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289014117752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008015441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289009080195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005037557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289015327440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006247246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289015283341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289015380189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289015384751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289015384809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289015384837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289015384877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-841.289015385</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.371701569398e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.798798952825e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.701245623830e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.741456 -18.740920 -14.036801 -14.036053 -9.984665 -9.984188 -9.940983 -9.940509 -9.919751 -9.919363 -9.911149 -9.907161 -9.906804 -9.899508 -9.899114 -9.895056 -9.894775 -9.892466 -9.892192 -0.931306 -0.930103 -0.898564 -0.895746 -0.728480 -0.725660 -0.720389 -0.678461 -0.668165 -0.660517 -0.644760 -0.626767 -0.599429 -0.563143 -0.554891 -0.507702 -0.502204 -0.484222 -0.458748 -0.457463 -0.452328 -0.411349 -0.403641 -0.395244 -0.392918 -0.387279 -0.383681 -0.381216 -0.380132 -0.369109 -0.367287 -0.364625 -0.359439 -0.354536 -0.351226 -0.344776 -0.339656 -0.335892 -0.327959 -0.323166 -0.314762 -0.305647 -0.301462 -0.299089 -0.214814 -0.212853 -0.203455 -0.195146 -0.189488 -0.181605 -0.071801 -0.068083 -0.000724 0.008401 0.051685 0.057055 0.072289 0.079146 0.093456 0.102002 0.106626 0.114030 0.124434 0.125776 0.130264 0.132480 0.135319 0.143419 0.147442 0.151975 0.156759 0.159355 0.160017 0.160661 0.166288 0.176087 0.186375 0.188642 0.201291 0.202522 0.207575 0.214345 0.215466 0.221563 0.232614 0.242771 0.244280 0.249121 0.255222 0.268457 0.274110 0.276421 0.278677 0.288859 0.290292 0.303082 0.304340 0.310934 0.324611 0.328971 0.333457 0.337549 0.356043 0.357487 0.363615 0.366905 0.375120 0.384651 0.388210 0.390016 0.399151 0.406645 0.422986 0.427191 0.431340 0.442815 0.443227 0.444009 0.448146 0.454860 0.461322 0.475369 0.489053 0.508087 0.525486 0.526836 0.531708 0.533021 0.551255 0.567576 0.572714 0.589443 0.591637 0.617129 0.632339 0.638044 0.665091 0.674528 0.686754 0.717763 0.735737 0.766433 0.777789 0.785612 0.809863 0.834751 0.849413 0.858232 0.887451 0.895545 0.921324 0.922057 0.951634 0.958657 0.970128 0.986830 1.000929 1.010836 1.018742 1.019961 1.036705 1.053946 1.059816 1.078609 1.083011 1.087956 1.099289 1.106096 1.134033 1.140750 1.153134 1.162102 1.166064 1.170768 1.178641 1.193995 1.207834 1.213228 1.242657 1.283634 1.355705 1.363350 1.387680 1.398069 1.455453 1.511073 1.703818 1.710547 22.325183 22.447861 22.541073 22.545983 22.576762 22.597642 22.610663 22.610931 22.627745 22.644524 22.672889 22.685356 22.710191 22.758220 22.787249 31.473500 31.514207 41.563878 41.566888</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.117453 29.117462 22.044136 22.044111 15.956998 15.956985 15.954756 15.954801 15.955352 15.955358 15.955071 15.955478 15.955490 15.953213 15.953230 15.956345 15.956348 15.954598 15.954606 2.545982 2.591531 1.877176 1.846594 1.543606 1.647311 1.655828 1.656056 1.552830 1.483570 1.405794 1.538251 1.648150 1.581231 1.546857 1.471767 1.574639 1.378608 1.646155 1.329000 1.651954 1.458353 1.089399 1.038484 1.410306 1.323748 1.152099 1.273013 1.275592 1.139275 1.305924 1.313663 1.534418 1.396603 1.213139 1.613557 1.303338 1.376873 1.387104 1.398059 1.432765 1.583374 1.664374 1.590059 1.540260 1.596805 2.043819 2.339191 1.590625 1.376177 1.948789 1.905763 1.679898 1.687729 1.592596 1.625529 1.089705 1.098132 1.370898 1.240764 1.273539 1.243156 0.932804 0.996370 1.182608 1.299081 1.322339 1.022491 1.333682 1.176695 1.243381 1.231023 1.358824 1.205077 1.300717 1.087813 1.343029 1.514537 0.906322 1.012340 1.500679 1.717295 1.573195 1.416912 1.191135 1.106738 1.134055 1.692062 1.108332 1.203307 1.284800 1.901414 1.891515 1.586883 1.557328 1.763444 1.846856 1.775086 2.190626 1.996485 1.617023 1.761590 1.565563 1.756589 1.831663 2.335799 2.166531 2.096790 1.602425 2.223158 2.178766 1.929807 1.763311 1.698714 3.019936 1.743643 2.126062 1.636366 1.857211 2.159989 2.002255 2.295587 2.295673 2.290329 2.910879 3.077401 3.137979 1.883058 2.415717 1.875192 1.966481 1.899689 1.821905 2.943966 2.789218 2.301171 2.379886 2.483749 2.162765 2.385159 2.867299 2.475954 2.474364 2.297734 2.662203 2.614502 2.860692 3.121084 2.833438 2.429062 2.639835 2.664311 2.783970 2.959528 3.044113 3.045050 2.830394 2.737625 2.679922 2.775025 2.852779 2.834054 2.911063 2.720659 2.779332 2.887350 2.973209 2.690159 2.657429 2.724912 2.681893 2.865280 2.965302 2.590722 2.613656 2.829539 2.666860 2.929654 2.918175 3.084833 2.818744 2.822186 3.074874 2.900502 3.216083 3.847143 5.176913 5.190495 57.415500 57.413427 57.407670 57.407856 57.419543 57.410458 57.389600 57.390799 57.403306 57.392846 57.388196 57.383716 57.397609 57.385159 57.388344 80.074127 80.072284 105.844215 105.843993</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.371701569398D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5079.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T16:59:54.000+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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.277690 -0.277916 -0.376420 -0.376134 -0.673555 0.330260 0.329860 -0.077033 -0.077567 0.327824 0.327916 -0.422953 -0.422829 0.148870 0.149264 -0.824194 -0.824028 -0.782745 -0.782839 0.256624 0.256644 0.363780 0.363748 0.272923 0.272876 0.233403 0.218457 0.225561 0.225541 0.233358 0.218390 0.233074 0.234478 0.252712 0.233071 0.234542 0.252729</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="64">-9.98419 -9.94098 -9.94051 -9.91975 -9.91936 -9.91115 -9.90716 -9.90680 -9.89951 -9.89911 -9.89506 -9.89478 -9.89247 -9.89219 -0.93131 -0.93010 -0.89856 -0.89575 -0.72848 -0.72566 -0.72039 -0.67846 -0.66816 -0.66052 -0.64476 -0.62677 -0.59943 -0.56314 -0.55489 -0.50770 -0.50220 -0.48422 -0.45875 -0.45746 -0.45233 -0.41135 -0.40364 -0.39524 -0.39292 -0.38728 -0.38368 -0.38122 -0.38013 -0.36911 -0.36729 -0.36462 -0.35944 -0.35454 -0.35123 -0.34478 -0.33966 -0.33589 -0.32796 -0.32317 -0.31476 -0.30565 -0.30146 -0.29909 -0.21481 -0.21285 -0.20345 -0.19515 -0.18949 -0.18160</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  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="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13246 0.85928 0.96112 0.88642 1.17772 1.01782 1.19035 0.34523 0.37521 0.37637 1.13246 0.85928 0.96096 0.88668 1.17458 1.01981 1.19187 0.35016 0.39727 0.34954 1.15920 0.83105 0.83862 0.72686 1.03293 1.04944 1.02880 0.21512 0.29626 0.19786 1.15920 0.83105 0.83859 0.72640 1.03758 1.07200 1.00162 0.23377 0.34966 0.12606 1.17414 0.81418 0.71710 0.71942 0.87316 0.89942 0.95318 0.10475 0.16894 0.24706 1.17439 0.81394 0.76007 0.34158 0.89835 0.83875 0.81560 -0.04130 0.05847 0.01282 1.17439 0.81393 0.76013 0.34136 0.88862 0.85017 0.81364 -0.01757 0.08910 -0.04105 1.17426 0.81394 0.73819 0.50707 0.88025 0.86894 0.88942 -0.00387 0.14874 0.02388 1.17426 0.81394 0.73809 0.50802 0.87894 0.86548 0.89417 0.02029 0.17157 -0.02422 1.17435 0.81395 0.74677 0.40526 0.88055 0.83794 0.87187 -0.06113 0.08398 -0.05454 1.17435 0.81395 0.74680 0.40523 0.87457 0.83156 0.88431 -0.03723 0.12768 -0.12273 1.17432 0.81420 0.75001 0.49543 0.81251 0.85592 0.94241 0.13556 0.23615 0.18678 1.17432 0.81420 0.75003 0.49538 0.81746 0.83645 0.95691 0.14535 0.22868 0.18390 1.17465 0.81372 0.78802 0.36971 0.87641 0.68967 0.88283 0.01292 0.16213 0.09547 1.17465 0.81372 0.78800 0.37022 0.86885 0.68106 0.89885 0.01797 0.16542 0.08538 1.17419 0.81431 0.72166 0.73483 0.88531 0.91372 0.93217 0.18270 0.20972 0.24669 1.17419 0.81432 0.72162 0.73509 0.88912 0.90772 0.93442 0.18626 0.20511 0.24868 1.17421 0.81424 0.72775 0.72029 0.87883 0.92523 0.92999 0.15843 0.20898 0.22539 1.17421 0.81424 0.72771 0.72074 0.87957 0.91599 0.93863 0.16120 0.20209 0.23033 0.50673 0.23405 0.50671 0.23368 0.46574 0.16128 0.46642 0.16112 0.51393 0.21914 0.51391 0.21916 0.51092 0.25822 0.50927 0.26839 0.51028 0.26497 0.51033 0.26439 0.51093 0.25809 0.50922 0.26804 0.50508 0.26276 0.50681 0.26116 0.50614 0.24243 0.50526 0.26190 0.50662 0.26070 0.50616 0.24233</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.321970 -0.322604 -0.376137 -0.375910 -0.671355 0.327322 0.327270 -0.040832 -0.040549 0.300995 0.301525 -0.403287 -0.402692 0.134480 0.135888 -0.815291 -0.816512 -0.763341 -0.764723 0.259222 0.259613 0.372978 0.372456 0.266929 0.266933 0.230862 0.222338 0.224743 0.225280 0.230985 0.222743 0.232163 0.232026 0.251426 0.232839 0.232684 0.251503</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">-8.85519982e-03 -6.23664549e-01 1.27229970e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0225 -1.5852 0.3234</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6180</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.6105 -112.4814 -112.3004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1414 2.8741 -0.4996</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.8536 -6.0173 -5.8363 -0.1414 2.8741 -0.4996</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.9816 -34.1280 -63.3974 0.4508 -36.1321 -16.5231 1.6758 -30.8421 -33.4558 -3.6153</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4924.9099 -591.0589 -1717.0614 77.3956 -26.7451 107.0938 -133.5299 145.2308 -131.4178 -970.6195 -1135.7576 -405.1501 -39.7614 21.3981 49.4566</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-841.2890154</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.936E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.864E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.8128531,-4.473713,-4.3391401,-0.1051579,2.1368548,-0.3714114</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H18N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0088552 -0.6236645 0.12723</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.66425149"
                        y3="1.2694"
                        z3="2.36398296">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000082867 0.000005627 0.000117058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031528 0.000092717 -0.000085774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006517 -0.000115110 -0.000070053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009982 -0.000079883 0.000130962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011093 0.000171124 -0.000039468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000102912 -0.000007889 0.000072981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000080117 -0.000020236 -0.000092341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003573 -0.000095897 0.000182800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006251 -0.000078142 -0.000116381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000088308 0.000007132 0.000003552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000073706 0.000025442 -0.000010256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000130464 0.000078140 -0.000114102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000114381 0.000109347 0.000066349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000202067 0.000087753 -0.000344289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000090380 -0.000096890 0.000257239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010099 -0.000066102 -0.000016686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017943 -0.000039281 0.000041404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000111696 -0.000086888 0.000162930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000099684 -0.000074197 -0.000128073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002867 0.000004494 -0.000015385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008052 0.000010187 0.000002117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000040374 0.000014717 0.000038069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000036315 0.000030920 -0.000049172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009950 -0.000023798 0.000065772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013924 -0.000037540 -0.000053705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009682 -0.000009577 0.000061494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001175 0.000034976 -0.000039326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000020915 -0.000012768 -0.000043079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000016496 0.000019221 0.000050427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007450 -0.000023562 -0.000046601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006584 0.000054624 0.000035309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000049144 0.000055195 -0.000017951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001439 0.000017736 0.000007817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000012926 -0.000037787 -0.000070065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000036686 0.000080778 -0.000004543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000016191 0.000014706 -0.000017951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000014634 -0.000009288 0.000078925</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.71877929"
                        y3="0.24760947"
                        z3="-2.16943384"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.0843226"
                        y3="0.05792896"
                        z3="-1.67119866"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.11993932"
                        y3="0.68778269"
                        z3="2.02054389"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06346537"
                        y3="1.58941799"
                        z3="-0.06061976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08238557"
                        y3="0.69197643"
                        z3="-0.45268022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14355029"
                        y3="0.81773982"
                        z3="0.6531859"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2814703"
                        y3="0.33859068"
                        z3="0.23151131"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.29869703"
                        y3="0.14020908"
                        z3="0.16522753"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.03383056"
                        y3="-0.54279862"
                        z3="-0.66817682"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.99702701"
                        y3="-0.39764948"
                        z3="1.33798631"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.25152949"
                        y3="-0.70167942"
                        z3="-1.81430784"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.22703641"
                        y3="-0.0533711"
                        z3="2.45110168"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.57308212"
                        y3="0.77206583"
                        z3="1.60077975"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59984456"
                        y3="0.00637848"
                        z3="-1.26299881"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36708045"
                        y3="-1.21783878"
                        z3="-0.45433168"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.26765779"
                        y3="-1.20972089"
                        z3="1.40806662"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.98568592"
                        y3="0.62959377"
                        z3="2.15952833"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9888274"
                        y3="-0.44125993"
                        z3="-1.70804471"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.49068199"
                        y3="2.05160859"
                        z3="-0.96620034"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.31458665"
                        y3="2.38557688"
                        z3="0.60194854"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.23814223"
                        y3="0.07576038"
                        z3="-2.26258704"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.29275083"
                        y3="0.99569363"
                        z3="2.55531989"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.44104157"
                        y3="-1.29438314"
                        z3="-2.70659567"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.38662248"
                        y3="-0.28232036"
                        z3="3.50252461"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.62971862"
                        y3="-1.83247214"
                        z3="-1.3331615"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.358623"
                        y3="-1.88825087"
                        z3="0.42623255"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.18631517"
                        y3="-0.49061775"
                        z3="-0.30204994"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.13768691"
                        y3="-0.66506963"
                        z3="0.99640806"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.50189819"
                        y3="-1.46346067"
                        z3="2.45678503"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.18531786"
                        y3="-2.16183487"
                        z3="0.84961597"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.23678236"
                        y3="-0.43734082"
                        z3="2.30865773"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.73854479"
                        y3="1.04971742"
                        z3="1.46956121"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.03938016"
                        y3="1.14437488"
                        z3="3.13139357"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.1659336"
                        y3="-1.49554437"
                        z3="-1.42451989"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.77998627"
                        y3="0.16315608"
                        z3="-1.23005987"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.05996942"
                        y3="-0.35196823"
                        z3="-2.80319587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18N2O2/c1-8-6-16-12(14(8)10(3)18)5-13-15(11(4)19)9(2)7-17-13/h6-7,16-17H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,5,12,13,10,11,14,15,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8;s9;s3s10;s4s11;s1s8;s2s9;s10;s11;s14;s15;s5;s5;s3;s4;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281666</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H18N2O2)]</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="-1.66425"
                        y3="1.2694"
                        z3="2.36398"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.71878"
                        y3="0.24761"
                        z3="-2.16943"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.08432"
                        y3="0.05793"
                        z3="-1.6712"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.11994"
                        y3="0.68778"
                        z3="2.02054"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06347"
                        y3="1.58942"
                        z3="-0.06062"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08239"
                        y3="0.69198"
                        z3="-0.45268"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14355"
                        y3="0.81774"
                        z3="0.65319"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28147"
                        y3="0.33859"
                        z3="0.23151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2987"
                        y3="0.14021"
                        z3="0.16523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.03383"
                        y3="-0.5428"
                        z3="-0.66818"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.99703"
                        y3="-0.39765"
                        z3="1.33799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.25153"
                        y3="-0.70168"
                        z3="-1.81431"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.22704"
                        y3="-0.05337"
                        z3="2.4511"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.57308"
                        y3="0.77207"
                        z3="1.60078"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59985"
                        y3="0.00638"
                        z3="-1.2630"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36708"
                        y3="-1.21784"
                        z3="-0.45433"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.26766"
                        y3="-1.20972"
                        z3="1.40807"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.98569"
                        y3="0.62959"
                        z3="2.15953"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.98883"
                        y3="-0.44126"
                        z3="-1.70805"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.49068"
                        y3="2.05161"
                        z3="-0.9662"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.31459"
                        y3="2.38558"
                        z3="0.60195"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.23814"
                        y3="0.07576"
                        z3="-2.26259"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.29275"
                        y3="0.99569"
                        z3="2.55532"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.44104"
                        y3="-1.29438"
                        z3="-2.7066"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.38662"
                        y3="-0.28232"
                        z3="3.50253"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.62972"
                        y3="-1.83247"
                        z3="-1.33316"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.35862"
                        y3="-1.88825"
                        z3="0.42623"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.18632"
                        y3="-0.49062"
                        z3="-0.30205"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.13769"
                        y3="-0.66507"
                        z3="0.99641"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.5019"
                        y3="-1.46346"
                        z3="2.45678"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.18532"
                        y3="-2.16183"
                        z3="0.84962"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.23678"
                        y3="-0.43734"
                        z3="2.30866"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.73855"
                        y3="1.04972"
                        z3="1.46956"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.03938"
                        y3="1.14438"
                        z3="3.13139"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.16593"
                        y3="-1.49554"
                        z3="-1.42452"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.77999"
                        y3="0.16316"
                        z3="-1.23006"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.05997"
                        y3="-0.35197"
                        z3="-2.8032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C15H18N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</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/C15H18N2O2/c1-8-6-16-12(14(8)10(3)18)5-13-15(11(4)19)9(2)7-17-13/h6-7,16-17H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,5,12,13,10,11,14,15,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8;s9;s3s10;s4s11;s1s8;s2s9;s10;s11;s14;s15;s5;s5;s3;s4;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13846.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=000281666-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">000281666</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="37">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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">0.000348 0.000100 0.057312 0.016541</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.451216e-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">1419.0941304436</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-1.664251"
                                 y3="1.2694"
                                 z3="2.363983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.718779"
                                 y3="0.247609"
                                 z3="-2.169434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.084323"
                                 y3="0.057929"
                                 z3="-1.671199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.119939"
                                 y3="0.687783"
                                 z3="2.020544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.063465"
                                 y3="1.589418"
                                 z3="-0.06062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.082386"
                                 y3="0.691976"
                                 z3="-0.45268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.14355"
                                 y3="0.81774"
                                 z3="0.653186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.28147"
                                 y3="0.338591"
                                 z3="0.231511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.298697"
                                 y3="0.140209"
                                 z3="0.165228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.033831"
                                 y3="-0.542799"
                                 z3="-0.668177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.997027"
                                 y3="-0.397649"
                                 z3="1.337986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.251529"
                                 y3="-0.701679"
                                 z3="-1.814308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.227036"
                                 y3="-0.053371"
                                 z3="2.451102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.573082"
                                 y3="0.772066"
                                 z3="1.60078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.599845"
                                 y3="0.006378"
                                 z3="-1.262999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.36708"
                                 y3="-1.217839"
                                 z3="-0.454332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.267658"
                                 y3="-1.209721"
                                 z3="1.408067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.985686"
                                 y3="0.629594"
                                 z3="2.159528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.988827"
                                 y3="-0.44126"
                                 z3="-1.708045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.490682"
                                 y3="2.051609"
                                 z3="-0.9662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.314587"
                                 y3="2.385577"
                                 z3="0.601949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.238142"
                                 y3="0.07576"
                                 z3="-2.262587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.292751"
                                 y3="0.995694"
                                 z3="2.55532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.441042"
                                 y3="-1.294383"
                                 z3="-2.706596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.386622"
                                 y3="-0.28232"
                                 z3="3.502525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.629719"
                                 y3="-1.832472"
                                 z3="-1.333161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.358623"
                                 y3="-1.888251"
                                 z3="0.426233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.186315"
                                 y3="-0.490618"
                                 z3="-0.30205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.137687"
                                 y3="-0.66507"
                                 z3="0.996408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.501898"
                                 y3="-1.463461"
                                 z3="2.456785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.185318"
                                 y3="-2.161835"
                                 z3="0.849616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.236782"
                                 y3="-0.437341"
                                 z3="2.308658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.738545"
                                 y3="1.049717"
                                 z3="1.469561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.03938"
                                 y3="1.144375"
                                 z3="3.131394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.165934"
                                 y3="-1.495544"
                                 z3="-1.42452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.779986"
                                 y3="0.163156"
                                 z3="-1.23006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.059969"
                                 y3="-0.351968"
                                 z3="-2.803196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H18N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18N2O2/c1-8-6-16-12(14(8)10(3)18)5-13-15(11(4)19)9(2)7-17-13/h6-7,16-17H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,5,12,13,10,11,14,15,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8;s9;s3s10;s4s11;s1s8;s2s9;s10;s11;s14;s15;s5;s5;s3;s4;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.748114 0.000000 4.252843 2.853348 0.000000 2.864951 4.255382 4.345625 0.000000 2.994347 2.997935 2.501368 2.502064 0.000000 2.933526 3.315303 1.373611 3.311660 1.507345 0.000000 3.318821 2.936515 3.308096 1.373723 1.507179 2.488684 0.000000 2.407239 4.666348 2.265444 3.859036 2.673692 1.425062 3.483986 0.000000 4.670605 2.408005 3.850202 2.265283 2.673476 3.481089 1.425313 4.584940 0.000000 3.788642 5.046367 2.273215 5.098760 3.809031 2.319320 4.587764 1.467083 5.440305 0.000000 5.055614 3.788439 5.091185 2.273215 3.809241 4.586434 2.319806 5.443240 1.467078 6.357437 0.000000 4.657055 4.097634 1.399948 5.291832 3.699155 2.272268 4.463600 2.295307 5.033080 1.396730 6.129986 0.000000 4.110891 4.658140 5.288748 1.400126 3.699803 4.465397 2.272725 5.040520 2.295175 6.135647 1.396582 6.218647 0.000000 1.286776 5.736692 3.665002 3.717756 3.221753 2.538757 3.835802 1.465550 5.118035 2.662579 5.697667 3.733383 4.944242 0.000000 5.738705 1.286893 3.707071 3.665527 3.222570 3.832165 2.539856 5.115776 1.465753 5.691548 2.661976 4.933672 3.733243 5.962104 0.000000 4.629745 6.490516 3.726237 6.313777 5.259794 3.799554 5.978062 2.691212 6.830866 1.509623 7.623332 2.567394 7.299308 3.376631 7.119740 0.000000 6.499797 4.628078 6.303373 3.726095 5.259987 5.975098 3.800065 6.831737 2.691425 7.620191 1.509594 7.289829 2.566945 7.124629 3.375661 8.833306 0.000000 2.416653 7.171244 4.839336 5.107848 4.716561 3.905979 5.349161 2.589649 6.611369 3.205690 7.105522 4.535522 6.256946 1.525761 7.447906 3.223466 8.489138 0.000000 7.173915 2.416721 5.097784 4.838143 4.716580 5.345780 3.905905 6.609589 2.589169 7.099955 3.203728 6.246691 4.533527 7.448432 1.525686 8.485049 3.221558 8.927357 0.000000 4.042982 2.492069 2.636745 3.343146 1.102819 2.141693 2.138009 3.471854 2.864000 4.386566 4.194032 3.977386 4.373079 4.196816 2.952902 5.877853 5.526207 5.641824 4.359099 0.000000 2.484393 4.047968 3.343298 2.636813 1.102629 2.137766 2.141705 2.862867 3.472989 4.193196 4.388039 4.372779 3.978402 2.949895 4.199111 5.524766 5.879878 4.357350 5.643266 1.794181 0.000000 4.986353 1.966659 1.032511 4.534773 2.689012 2.090032 3.310791 3.234933 3.511978 3.277291 4.863595 2.204335 5.320962 4.567537 3.009678 4.689490 5.952176 5.822879 4.294426 2.473011 3.680579 0.000000 1.985291 4.991642 4.543039 1.032005 2.692252 3.321342 2.091325 3.529658 3.235462 4.880988 3.276647 5.333675 2.202920 3.028887 4.569572 5.972584 4.688276 4.312274 5.822551 3.681744 2.473114 4.933594 0.000000 5.734733 4.468825 2.177494 6.241428 4.646510 3.297227 5.347756 3.365195 5.724557 2.251983 6.836327 1.087838 7.066322 4.779240 5.402453 2.964486 7.870469 5.455894 6.562632 4.776991 5.386129 2.631958 6.356559 0.000000 4.484828 5.735674 6.239443 2.177580 4.647200 5.350413 3.297589 5.733772 3.365087 6.844261 2.251916 7.068028 1.087831 5.415443 4.779020 7.883172 2.963971 6.575830 5.453656 5.386215 4.777818 6.344614 2.629603 7.929930 0.000000 5.664317 6.732720 4.032086 7.117415 5.945979 4.442033 6.655812 3.560335 7.357961 2.156923 8.207375 2.676935 8.031247 4.429603 7.460086 1.104126 9.330888 4.321507 8.738154 6.437333 6.336951 4.877615 6.881099 2.639350 8.661170 0.000000 4.580969 6.945085 4.348319 6.260385 5.646775 4.261900 6.135781 3.051443 6.964387 2.182441 7.560342 3.296638 7.130062 3.412478 7.406983 1.106760 8.708451 3.079438 8.736638 6.401338 5.886485 5.297684 5.872430 3.720808 7.585573 1.781031 0.000000 4.755032 7.191135 4.359107 6.822896 5.651993 4.273576 6.533871 3.067637 7.526068 2.184024 8.346583 3.308238 7.920152 3.470464 7.860961 1.105977 9.634273 2.959012 9.282375 6.255582 5.729175 5.352467 6.355616 3.736898 8.477473 1.781449 1.780126 0.000000 7.202694 4.748102 6.808250 4.361349 5.652234 6.529222 4.274302 7.525709 3.065811 8.340234 2.184174 7.905819 3.310921 7.866803 3.463583 9.630721 1.105920 9.287892 2.946869 5.729470 6.260139 6.330041 5.353667 8.458452 3.741053 10.109003 9.591724 10.406798 0.000000 6.745260 5.663516 7.110608 4.031849 5.946182 6.655458 4.442448 7.362969 3.560490 8.209764 2.156920 8.026912 2.676450 7.468980 4.428885 9.337757 1.104111 8.746904 4.319021 6.337381 6.438481 6.863647 4.875866 8.654103 2.638761 9.893750 9.100133 10.120230 1.781672 0.000000 6.948679 4.583001 6.249078 4.346026 5.647132 6.130980 4.262488 6.960857 3.054035 7.552555 2.182405 7.117692 3.293212 7.405943 3.417311 8.702581 1.106873 8.733456 3.088789 5.890724 6.402300 5.853173 5.294478 7.570189 3.715617 9.087237 8.558798 9.588890 1.780129 1.780714 0.000000 3.087708 7.482725 5.101230 5.481184 5.311624 4.341723 5.767477 2.956325 6.902198 3.212438 7.298751 4.583661 6.476779 2.175237 7.726130 2.874068 8.586800 1.106182 9.153937 6.266457 5.124972 6.094971 4.757216 5.395551 6.731926 3.919647 2.379813 2.778533 9.468608 8.799965 8.719774 0.000000 3.209289 7.455380 4.919487 5.895457 5.068731 4.146141 5.943006 2.841775 7.214656 3.164187 7.870912 4.476207 7.120361 2.187130 7.899836 2.996858 9.285501 1.104244 9.406764 5.855043 4.701986 5.927153 5.147400 5.311649 7.528298 4.021705 3.140785 2.389924 10.035155 9.626861 9.504406 1.779660 0.000000 2.499158 7.877776 5.742615 5.297267 5.217313 4.668411 5.754213 3.485521 7.069492 4.277198 7.423286 5.573535 6.416024 2.152074 8.042701 4.306376 8.804459 1.101093 9.507182 6.175339 4.670413 6.684787 4.372794 6.525669 6.592928 5.398367 4.076350 3.972052 9.594312 8.955966 9.153316 1.793791 1.805403 0.000000 7.482562 3.095488 5.480814 5.090527 5.311070 5.768412 4.336237 6.904745 2.947806 7.301808 3.194238 6.478116 4.567235 7.727149 2.175889 8.592480 2.848788 9.154809 1.106014 5.128336 6.264563 4.750499 6.086620 6.733225 5.377140 8.802578 8.731986 9.472823 2.737678 3.895950 2.369813 9.255379 9.702773 9.749498 0.000000 7.461174 3.203208 5.881819 4.923170 5.064325 5.937287 4.147139 7.213261 2.846779 7.865737 3.176209 7.108550 4.485019 7.902660 2.186019 9.283195 3.017778 9.409776 1.104410 4.694039 5.852357 5.123998 5.929376 7.513177 5.322030 9.619548 9.511349 10.030742 2.402305 4.039312 3.175573 9.704907 9.933598 9.887684 1.779371 0.000000 7.880055 2.498463 5.283292 5.743982 5.221374 5.749657 4.671220 7.064005 3.486525 7.410582 4.275666 6.398063 5.572832 8.040884 2.152343 8.791021 4.302745 9.503929 1.101086 4.678840 6.182710 4.353041 6.687437 6.569674 6.524344 8.936642 9.146697 9.579599 3.961881 5.394267 4.078525 9.745482 9.881044 10.151741 1.794364 1.805141 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H18N2O2</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="-1.829833"
                                 y3="2.219009"
                                 z3="-0.659724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.823577"
                                 y3="-2.218718"
                                 z3="-0.659306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.987918"
                                 y3="-1.931072"
                                 z3="-0.266425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.993799"
                                 y3="1.936389"
                                 z3="-0.26581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.000862"
                                 y3="0.004354"
                                 z3="-1.506058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.079024"
                                 y3="-0.616806"
                                 z3="-0.655285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.079455"
                                 y3="0.62195"
                                 z3="-0.655717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.291659"
                                 y3="-0.083392"
                                 z3="-0.13013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.290236"
                                 y3="0.083699"
                                 z3="-0.13054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.952651"
                                 y3="-1.175972"
                                 z3="0.592153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.95497"
                                 y3="1.172861"
                                 z3="0.593457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.106807"
                                 y3="-2.283432"
                                 z3="0.497633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.113743"
                                 y3="2.283681"
                                 z3="0.499348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.673057"
                                 y3="1.323511"
                                 z3="-0.281767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.669043"
                                 y3="-1.323872"
                                 z3="-0.284429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.259332"
                                 y3="-1.172233"
                                 z3="1.34815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.259695"
                                 y3="1.163029"
                                 z3="1.352715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.102978"
                                 y3="1.761209"
                                 z3="0.021046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.099358"
                                 y3="-1.7629"
                                 z3="0.014185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.447499"
                                 y3="-0.770958"
                                 z3="-2.149545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.45124"
                                 y3="0.781889"
                                 z3="-2.145111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.115085"
                                 y3="-2.457625"
                                 z3="-0.430697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.126379"
                                 y3="2.470057"
                                 z3="-0.432587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.221256"
                                 y3="-3.281142"
                                 z3="0.915805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.231657"
                                 y3="3.280516"
                                 z3="0.918624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.446296"
                                 y3="-2.165191"
                                 z3="1.793314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.261397"
                                 y3="-0.435112"
                                 z3="2.173722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.120698"
                                 y3="-0.933884"
                                 z3="0.696671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.120811"
                                 y3="0.91351"
                                 z3="0.705198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.453456"
                                 y3="2.156925"
                                 z3="1.792816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.253457"
                                 y3="0.431024"
                                 z3="2.182955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.307292"
                                 y3="1.69121"
                                 z3="1.10594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.84042"
                                 y3="1.119872"
                                 z3="-0.492978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.231198"
                                 y3="2.807905"
                                 z3="-0.295805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.314783"
                                 y3="-1.673573"
                                 z3="1.095333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.834141"
                                 y3="-1.1337"
                                 z3="-0.518658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.220805"
                                 y3="-2.815387"
                                 z3="-0.285672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H18N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18N2O2/c1-8-6-16-12(14(8)10(3)18)5-13-15(11(4)19)9(2)7-17-13/h6-7,16-17H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,5,12,13,10,11,14,15,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8;s9;s3s10;s4s11;s1s8;s2s9;s10;s11;s14;s15;s5;s5;s3;s4;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6354670 0.2501340 0.2001398</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= 11325 NPrTT= 57744 LenC2= 10177 LenP2D= 32824.</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= 226 RedAO= T EigKep= 9.72D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37.</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">-840.909967289571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.035336207856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125368918284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.117350147566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082013939710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.556024995151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.561325152415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.241427358246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.685402363094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.284936841520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043509483274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.288863571398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003926729878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289006850527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143279129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.289023553375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016702847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.288984176572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039376803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.288984007552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000169020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.288984569792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.288984659137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.288984708740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.288984710480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.288984710646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.288984710643</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">-841.288984710685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-841.288984711</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">8.371703256965e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.798799475959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.701246035108e+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=335023094.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174940 IEndB=      174940 NGot=   939524096 MDV=   610349431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349431 LenY=   610297914</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=  25651 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523496 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=334859060.</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= 25651 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 5.03D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.19D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 2.92D-01 5.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.13D-04 8.90D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.02D-08 8.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 8.79D-13 6.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 5.69D-16 1.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 522 with 114 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 183.28 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">228.527 -5.827 201.364 -0.023 0.001 119.954</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">352.216 -24.260 451.515 -0.036 -0.071 211.398</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">PT3011S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T17:12:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.74149 -18.74092 -14.03679 -14.03604 -9.98468 -9.98418 -9.94095 -9.94048 -9.91974 -9.91935 -9.91114 -9.90715 -9.90680 -9.89950 -9.89910 -9.89506 -9.89477 -9.89247 -9.89219 -0.93132 -0.93011 -0.89855 -0.89574 -0.72848 -0.72566 -0.72038 -0.67846 -0.66817 -0.66052 -0.64476 -0.62676 -0.59942 -0.56314 -0.55488 -0.50770 -0.50220 -0.48421 -0.45874 -0.45746 -0.45232 -0.41135 -0.40363 -0.39524 -0.39292 -0.38728 -0.38368 -0.38121 -0.38013 -0.36911 -0.36729 -0.36462 -0.35944 -0.35453 -0.35122 -0.34477 -0.33965 -0.33589 -0.32796 -0.32316 -0.31476 -0.30565 -0.30146 -0.29909 -0.21481 -0.21285 -0.20346 -0.19515 -0.18948 -0.18160</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.07180 -0.06808 -0.00071 0.00841 0.05169 0.05706 0.07229 0.07915 0.09346 0.10201 0.10664 0.11403 0.12443 0.12578 0.13026 0.13248 0.13531 0.14342 0.14744 0.15198 0.15676 0.15935 0.16002 0.16066 0.16631 0.17612 0.18642 0.18864 0.20129 0.20252 0.20757 0.21437 0.21547 0.22155 0.23260 0.24277 0.24428 0.24914 0.25529 0.26842 0.27412 0.27644 0.27874 0.28887 0.29029 0.30308 0.30433 0.31096 0.32462 0.32897 0.33349 0.33756 0.35609 0.35747 0.36363 0.36693 0.37512 0.38464 0.38826 0.39006 0.39915 0.40665 0.42301 0.42716 0.43135 0.44281 0.44323 0.44400 0.44826 0.45486 0.46133 0.47540 0.48906 0.50814 0.52550 0.52683 0.53172 0.53313 0.55127 0.56764 0.57278 0.58957 0.59165 0.61715 0.63236 0.63805 0.66510 0.67452 0.68671 0.71776 0.73575 0.76643 0.77778 0.78563 0.80986 0.83477 0.84944 0.85824 0.88747 0.89560 0.92134 0.92207 0.95159 0.95866 0.97013 0.98682 1.00092 1.01083 1.01874 1.01997 1.03671 1.05393 1.05981 1.07861 1.08301 1.08794 1.09930 1.10610 1.13403 1.14074 1.15315 1.16209 1.16609 1.17077 1.17864 1.19403 1.20783 1.21321 1.24265 1.28364 1.35571 1.36335 1.38770 1.39806 1.45548 1.51118 1.70380 1.71055 22.32520 22.44787 22.54108 22.54599 22.57677 22.59765 22.61066 22.61093 22.62775 22.64453 22.67290 22.68537 22.71020 22.75823 22.78727 31.47351 31.51422 41.56386 41.56688</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.322037 -0.322468 -0.376135 -0.376049 -0.671147 0.327302 0.327467 -0.041229 -0.040312 0.301046 0.301412 -0.403190 -0.402726 0.134593 0.135684 -0.815376 -0.816515 -0.763353 -0.764790 0.259214 0.259556 0.373006 0.372458 0.266889 0.266934 0.230873 0.222354 0.224768 0.225295 0.230986 0.222751 0.232178 0.232043 0.251436 0.232874 0.232694 0.251517</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.322037 -0.322468 -0.003130 -0.003591 -0.152378 0.327302 0.327467 -0.041229 -0.040312 0.301046 0.301412 -0.136301 -0.135791 0.134593 0.135684 -0.137381 -0.137484 -0.047696 -0.047706</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.64256382e-02 6.41593983e-03 6.36396617e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.28526561e+02 -5.82741680e+00 2.01364395e+02 -2.31847778e-02 1.25696077e-03 1.19954119e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.5430 0.0004 0.0005 0.0007 5.0197 5.8423 39.6709 46.5613 68.7476</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">39.6117 46.5606 68.7434 97.0614 102.3874 112.7059 117.3770 124.7047 143.6745 152.6908 212.6148 214.2557 217.5726 220.4169 237.3735 245.7860 301.8447 308.2227 314.6876 338.3996 352.4691 406.2102 407.6876 518.1819 529.6639 549.0253 559.9185 580.1835 581.0547 626.5445 630.0150 647.1281 659.3886 715.2894 715.4617 761.4562 769.9801 773.7514 787.3287 843.1041 854.0433 903.8718 941.1262 943.6440 985.5188 986.8499 1010.9924 1016.6884 1023.3406 1041.8604 1042.6123 1045.0296 1060.0739 1062.1507 1117.5008 1129.5229 1167.1213 1251.8861 1255.1274 1270.3886 1272.6177 1322.9887 1364.1598 1364.2932 1374.8546 1377.1728 1386.3311 1391.1464 1404.8558 1405.4602 1429.9298 1436.0450 1443.3924 1453.5297 1454.0253 1461.3439 1471.3016 1475.8592 1475.9644 1484.3130 1488.7635 1515.1242 1516.3394 1527.7259 1540.0770 1576.5636 1582.8745 2971.3073 2971.5986 2988.3855 2988.6770 3024.1126 3046.4335 3046.7699 3075.9697 3076.0524 3076.9363 3077.0029 3088.6134 3120.5944 3120.6922 3229.2162 3229.3319 3386.0227 3398.5400</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.6598 4.0144 3.2818 2.4477 1.8012 1.9152 2.9836 1.4803 4.1939 6.2794 1.4270 1.1572 2.2804 3.9236 3.3348 3.2290 2.8632 4.0763 3.2471 4.7184 2.8414 3.0082 5.5257 3.2135 3.8446 3.8001 2.9527 3.9223 3.4283 3.1904 3.5238 3.7057 3.6485 5.1119 5.3586 3.6196 1.5627 1.4045 2.2664 1.2349 1.4725 1.8431 2.3856 2.2427 1.7800 1.6605 2.0222 1.7789 1.9527 1.5864 1.5067 2.3156 2.8477 2.8688 1.8017 1.7119 1.2960 1.6580 1.7079 3.6489 4.4249 1.5900 1.3788 1.2953 2.0328 2.2006 5.4085 3.4652 1.3390 1.4005 1.2423 1.1560 1.1190 1.0679 1.0620 3.2637 1.8858 1.0508 1.0496 1.2832 1.6168 4.8364 5.0993 3.9523 4.9549 4.5480 4.2185 1.0375 1.0374 1.0368 1.0367 1.0589 1.0974 1.0975 1.0971 1.0971 1.0969 1.0971 1.1024 1.1004 1.1004 1.0987 1.0987 1.0848 1.0848</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0034 0.0051 0.0091 0.0136 0.0111 0.0143 0.0242 0.0136 0.0510 0.0863 0.0380 0.0313 0.0636 0.1123 0.1107 0.1149 0.1537 0.2282 0.1895 0.3184 0.2080 0.2925 0.5411 0.5084 0.6355 0.6749 0.5454 0.7779 0.6820 0.7379 0.8241 0.9143 0.9346 1.5410 1.6161 1.2365 0.5458 0.4954 0.8277 0.5172 0.6328 0.8872 1.2449 1.1766 1.0186 0.9528 1.2178 1.0834 1.2049 1.0145 0.9650 1.4899 1.8855 1.9069 1.3256 1.2868 1.0401 1.5310 1.5852 3.4697 4.2223 1.6397 1.5118 1.4205 2.2640 2.4591 6.1244 3.9511 1.5570 1.6299 1.4967 1.4046 1.3735 1.3293 1.3229 4.1064 2.4052 1.3486 1.3472 1.6657 2.1113 6.5413 6.9080 5.4349 6.9242 6.6602 6.2273 5.3969 5.3975 5.4555 5.4558 5.7057 6.0005 6.0026 6.1158 6.1160 6.1186 6.1199 6.1959 6.3134 6.3141 6.7505 6.7511 7.3281 7.3822</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.3060 0.7107 0.1800 15.6731 5.9349 2.2646 7.1912 1.8904 0.7988 0.1565 2.4495 2.1824 11.0558 7.6887 4.5851 0.3793 10.3971 0.9038 2.8134 0.1079 4.5307 3.6776 0.0040 8.9028 1.9015 1.1044 3.1396 29.9128 6.0544 0.9854 2.8681 10.3456 0.8658 0.7425 2.5982 47.2152 21.0607 25.9133 80.0485 174.8632 66.0137 3.4402 1.6932 66.6461 0.2547 6.4342 0.0293 1.0638 10.5313 1.1843 8.6815 2.0543 47.4845 0.9613 0.1879 37.4489 0.2468 80.9800 9.1313 36.9314 2.2058 10.5108 70.9762 11.2573 91.9988 1.3977 50.4085 0.5286 9.6744 9.8211 25.1099 133.5319 4.8379 5.5143 8.0630 194.6361 1.2783 8.9925 48.9389 21.8932 0.0840 124.9530 2.2191 2.8332 324.3631 181.5251 12.5536 67.0210 29.6375 6.7481 5.9240 10.8513 24.1502 24.3255 23.0278 24.8376 10.9195 24.5748 2.3281 10.9335 18.8369 2.0346 1.7082 141.0679 530.0757</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000043920 0.000120266 0.000008195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000070899 0.000052894 -0.000028827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000019435 0.000021533 0.000036592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000030311 -0.000039868 -0.000052982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000048586 0.000064547 -0.000037090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">0.000039571 -0.000002761 -0.000030553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">0.000016155 0.000001646 0.000085239</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="1.718779"
                        y3="0.247609"
                        z3="-2.169434"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.084323"
                        y3="0.057929"
                        z3="-1.671199"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.119939"
                        y3="0.687783"
                        z3="2.020544"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.063465"
                        y3="1.589418"
                        z3="-0.06062"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.082386"
                        y3="0.691976"
                        z3="-0.45268"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14355"
                        y3="0.81774"
                        z3="0.653186"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28147"
                        y3="0.338591"
                        z3="0.231511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.298697"
                        y3="0.140209"
                        z3="0.165228"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.033831"
                        y3="-0.542799"
                        z3="-0.668177"/>
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                        id="a11"
                        x3="2.997027"
                        y3="-0.397649"
                        z3="1.337986"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.251529"
                        y3="-0.701679"
                        z3="-1.814308"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.227036"
                        y3="-0.053371"
                        z3="2.451102"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.573082"
                        y3="0.772066"
                        z3="1.60078"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.599845"
                        y3="0.006378"
                        z3="-1.262999"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36708"
                        y3="-1.217839"
                        z3="-0.454332"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.267658"
                        y3="-1.209721"
                        z3="1.408067"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.985686"
                        y3="0.629594"
                        z3="2.159528"/>
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                        id="a19"
                        x3="3.988827"
                        y3="-0.44126"
                        z3="-1.708045"/>
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                        id="a20"
                        x3="0.490682"
                        y3="2.051609"
                        z3="-0.9662"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.314587"
                        y3="2.385577"
                        z3="0.601949"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.238142"
                        y3="0.07576"
                        z3="-2.262587"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.292751"
                        y3="0.995694"
                        z3="2.55532"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.441042"
                        y3="-1.294383"
                        z3="-2.706596"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.386622"
                        y3="-0.28232"
                        z3="3.502525"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.629719"
                        y3="-1.832472"
                        z3="-1.333161"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.358623"
                        y3="-1.888251"
                        z3="0.426233"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.186315"
                        y3="-0.490618"
                        z3="-0.30205"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.137687"
                        y3="-0.66507"
                        z3="0.996408"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.501898"
                        y3="-1.463461"
                        z3="2.456785"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.185318"
                        y3="-2.161835"
                        z3="0.849616"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.236782"
                        y3="-0.437341"
                        z3="2.308658"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.738545"
                        y3="1.049717"
                        z3="1.469561"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.03938"
                        y3="1.144375"
                        z3="3.131394"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.165934"
                        y3="-1.495544"
                        z3="-1.42452"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.779986"
                        y3="0.163156"
                        z3="-1.23006"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.059969"
                        y3="-0.351968"
                        z3="-2.803196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18N2O2/c1-8-6-16-12(14(8)10(3)18)5-13-15(11(4)19)9(2)7-17-13/h6-7,16-17H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,5,12,13,10,11,14,15,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8;s9;s3s10;s4s11;s1s8;s2s9;s10;s11;s14;s15;s5;s5;s3;s4;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
