<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050781</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.1309"
                        y3="1.0322"
                        z3="0.0679"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4786"
                        y3="2.5548"
                        z3="-1.0112"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.5481"
                        y3="0.0221"
                        z3="-0.1866"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.4523"
                        y3="-2.2555"
                        z3="0.4441"/>
                  <atom elementType="C" id="a5" x3="2.2710" y3="1.2833" z3="0.5133"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.7478"
                        y3="-0.6014"
                        z3="0.3437"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.0765"
                        y3="-1.9320"
                        z3="-0.3551"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9926"
                        y3="1.8901"
                        z3="-0.0929"/>
                  <atom elementType="C" id="a9" x3="3.4762" y3="2.2132" z3="0.3176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0830"
                        y3="0.9965"
                        z3="2.0103"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.2424"
                        y3="-1.6983"
                        z3="-1.8591"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.3382"
                        y3="-2.5936"
                        z3="0.2050"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3084"
                        y3="1.4892"
                        z3="-0.4396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3973"
                        y3="0.5068"
                        z3="-0.2069"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4389"
                        y3="0.4396"
                        z3="-1.1093"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.3332"
                        y3="-0.3094"
                        z3="0.9039"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.4613"
                        y3="-0.4841"
                        z3="-0.8913"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.3554"
                        y3="-1.2331"
                        z3="1.1219"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.4195"
                        y3="-1.3204"
                        z3="0.2243"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.7564"
                        y3="-0.6127"
                        z3="-0.0858"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.6504"
                        y3="-0.8410"
                        z3="1.4072"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6324"
                        y3="0.0311"
                        z3="0.2216"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.2398"
                        y3="-2.6272"
                        z3="-0.2062"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.1436"
                        y3="2.0834"
                        z3="-1.1635"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.7757"
                        y3="2.8497"
                        z3="0.3942"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.2094"
                        y3="3.2354"
                        z3="0.6144"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7849"
                        y3="2.2626"
                        z3="-0.7335"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3462"
                        y3="1.9465"
                        z3="0.9267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.0195"
                        y3="0.7872"
                        z3="2.5380"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.6501"
                        y3="1.8735"
                        z3="2.5077"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.3939"
                        y3="0.1617"
                        z3="2.1856"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.0300"
                        y3="-0.9651"
                        z3="-2.0648"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.5139"
                        y3="-2.6312"
                        z3="-2.3657"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.3153"
                        y3="-1.3425"
                        z3="-2.3197"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.2169"
                        y3="-1.9547"
                        z3="0.0657"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.5308"
                        y3="-3.5504"
                        z3="-0.2917"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.2278"
                        y3="-2.7884"
                        z3="1.2768"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.4806"
                        y3="1.0827"
                        z3="-1.9834"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.5227"
                        y3="-0.2523"
                        z3="1.6244"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.2846"
                        y3="-0.5434"
                        z3="-1.5987"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.3129"
                        y3="-1.8776"
                        z3="1.9963"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.4235"
                        y3="-2.8603"
                        z3="1.2541"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.2253"
                        y3="-2.3177"
                        z3="-0.2050"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 N 2 O 2"/>
               <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/C15H24N2O2/c1-11(2)9-17-15(3,4)10-19-14(18)12-5-7-13(16)8-6-12/h5-8,11,17H,9-10,16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,16,17,18,6,8,7,14,19,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s5;s5;s7;s7;s1s2;s13;s14;s14;s15;s16;s4s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/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-23177.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=000050781.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050781</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">8 13 13 5 6 20 19 42 43 8 9 10 7 21 22 11 12 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 15 16 17 38 18 39 19 40 19 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4227 1.3612 1.2211 1.4688 1.4523 1.0198 1.4105 1.0113 1.0113 1.5395 1.5348 1.5358 1.5385 1.0945 1.0943 1.5311 1.5308 1.098 1.0983 1.0978 1.0973 1.0966 1.095 1.0951 1.0972 1.0966 1.0955 1.0957 1.0947 1.0953 1.0951 1.0949 1.4849 1.3798 1.3799 1.395 1.086 1.3949 1.086 1.3949 1.0871 1.3949 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 5 5 6 19 19 42 3 3 3 8 8 9 3 3 3 7 7 21 6 6 6 11 11 12 1 1 1 5 5 24 5 5 5 26 26 27 5 5 5 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">13 6 20 20 42 43 43 8 9 10 9 10 10 7 21 22 21 22 22 11 12 23 12 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 14 14 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">116.0098 110.5173 109.935 109.7535 120.03 120.0299 119.9389 107.9077 108.1408 109.1008 111.2886 110.8414 109.4854 112.4542 112.0409 112.2642 105.7258 106.052 107.8717 109.7141 112.5634 108.857 109.6384 108.206 107.747 111.9367 108.9571 108.7187 109.8177 109.5053 107.8079 109.8152 111.7507 113.9167 106.6023 105.6407 108.6921 113.6222 109.9322 112.0192 105.7659 108.3524 106.7427 111.3766 110.5519 111.7883 107.7496 108.2002 106.9803 111.2588 110.8923 110.6064 108.1109 108.0082 107.8345 126.0185 110.7198 123.2617 118.9019 118.9079 122.1902 118.9021 121.7734 119.3241 118.9115 122.5238 118.5599 120.0005 119.3069 120.6925 119.9956 119.3187 120.6855 120.0116 119.9883 120.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">13 13 13 8 8 6 6 6 20 20 20 5 5 5 20 20 20 42 42 43 43 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 3 3 3 21 21 21 22 22 22 6 6 6 12 12 12 23 23 23 6 6 6 11 11 11 23 23 23 1 1 2 2 13 13 16 16 13 13 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">8 8 8 13 13 5 5 5 5 5 5 6 6 6 6 6 6 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">5 24 25 2 14 8 9 10 8 9 10 7 21 22 7 21 22 17 18 17 18 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 23 11 12 23 11 12 23 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 4 18 4 18 4 17 4 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">179.9979 -58.3479 58.8983 -0.0013 -179.9415 -179.9662 59.5443 -59.4632 -58.6611 -179.1507 61.8418 179.7395 60.8116 -60.756 58.3269 -60.6009 177.8314 -179.8414 0.234 -0.2321 179.8432 60.8593 -60.2989 -178.4971 179.3542 58.1961 -60.0022 -58.546 -179.7041 62.0976 166.4354 48.3525 -75.3167 48.0806 -70.0022 166.3285 -74.8011 167.116 43.4468 74.8031 -166.8994 -48.3971 -166.5107 -48.2132 70.2891 -43.3639 74.9336 -166.5641 57.8051 -179.8178 -60.4302 -179.6331 -57.2559 62.1316 -65.254 57.1232 176.5107 58.126 177.887 -63.051 -65.9737 53.7873 172.8493 176.7643 -63.4747 55.5873 -61.2119 178.4212 58.8336 61.2079 -59.159 -178.7467 178.7571 58.3902 -61.1974 -150.0544 29.8845 30.0034 -150.0577 179.9463 0.175 0.0096 -179.7618 -179.9416 0.8763 -0.0048 -179.1869 -0.0066 -179.9332 179.7705 -0.1562 -0.0029 -179.8405 179.2119 -0.6257 -179.9255 -0.0008 0.0001 179.9248 179.9303 0.0056 -0.2344 179.841</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">232</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13203 NPrTT= 66174 LenC2= 11282 LenP2D= 35250.</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= 238 RedAO= T EigKep= 5.52D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 11 out of a maximum of 232</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="123">0.00191 0.00289 0.00306 0.00320 0.00341 0.00368 0.00568 0.00752 0.00836 0.01350 0.01551 0.01554 0.01893 0.01976 0.02072 0.02156 0.02157 0.02169 0.02201 0.02239 0.02269 0.02276 0.02324 0.03503 0.04390 0.04753 0.04895 0.05049 0.05257 0.05427 0.05445 0.05492 0.05522 0.05532 0.05544 0.05555 0.05565 0.05623 0.05637 0.05796 0.06146 0.06280 0.09175 0.11380 0.12477 0.12746 0.13593 0.14981 0.15138 0.15405 0.15637 0.15958 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16017 0.16019 0.16032 0.16064 0.16114 0.16152 0.16772 0.17214 0.21997 0.22151 0.22472 0.22946 0.23537 0.24670 0.24955 0.25023 0.25093 0.26384 0.27851 0.28639 0.28952 0.29247 0.29487 0.29786 0.30700 0.33256 0.33871 0.33920 0.33951 0.33990 0.34080 0.34102 0.34136 0.34180 0.34218 0.34232 0.34234 0.34244 0.34274 0.34311 0.34354 0.34440 0.34782 0.35156 0.35256 0.35305 0.35334 0.36977 0.39588 0.42048 0.42490 0.43463 0.43966 0.44457 0.45740 0.45756 0.46479 0.46609 0.48730 0.49205 0.51886 0.92129</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.97393654D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090434 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000031 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="222">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="222">2.81394 2.65944 2.37906 2.82025 2.79100 1.94732 2.62727 1.92015 1.92019 2.91486 2.92888 2.94604 2.93131 2.11461 2.09360 2.91970 2.92195 2.10270 2.08689 2.08795 2.08925 2.08660 2.08687 2.08821 2.09058 2.08692 2.09366 2.09019 2.08578 2.09295 2.08931 2.09135 2.79518 2.68717 2.68678 2.64818 2.06972 2.65082 2.06693 2.70013 2.07245 2.69978 2.07274 2.02234 2.07647 1.91591 1.94280 2.11089 2.10970 2.06259 1.85440 1.91678 1.98183 1.86620 1.92013 1.92005 1.93712 1.97785 1.90041 1.89081 1.89165 1.86287 1.94341 1.92511 1.87528 1.94502 1.88666 1.88564 1.87864 1.89434 1.89754 1.93362 1.94947 1.90889 1.93387 1.92378 1.93845 1.90262 1.87472 1.88898 1.92969 1.93949 1.93065 1.87985 1.89470 1.88783 1.92719 1.94252 1.92326 1.88169 1.88663 1.90112 1.93059 1.93746 1.94788 1.87799 1.88241 1.88495 2.12884 1.95927 2.19508 2.06781 2.14404 2.07134 2.11210 2.06399 2.10709 2.10870 2.07833 2.09615 2.09974 2.09601 2.08744 2.10215 2.09511 2.08592 2.10527 2.10557 2.07234 3.13934 -1.05011 1.02478 -0.00647 3.13695 -3.10777 1.16300 -0.99487 -0.84174 -2.85416 1.27116 -3.00469 1.14636 -0.92382 1.02470 -1.10743 3.10557 3.14023 -0.00209 -0.00121 3.13965 1.05825 -1.01042 3.13997 3.10470 1.03603 -1.09677 -1.09384 3.12068 0.98788 2.99094 0.88338 -1.21006 0.98603 -1.12153 3.06822 -1.09867 3.07696 0.98352 1.04016 3.12672 -1.05924 3.11575 -1.08087 1.01635 -1.11592 0.97064 3.06786 1.13353 -2.98077 -0.92932 -2.96764 -0.79876 1.25269 -0.95259 1.21630 -3.01544 1.18139 -3.01261 -0.90159 -0.97622 1.11296 -3.05920 -3.04580 -0.95661 1.15440 -1.06832 3.13136 1.02757 1.09964 -0.98386 -3.08766 -3.11336 1.08632 -1.01747 -3.11536 0.02824 0.02814 -3.11144 3.14124 -0.00003 -0.00228 3.13963 3.14059 0.00277 0.00101 -3.13681 0.00130 -3.14016 -3.14062 0.00110 0.00122 -3.13981 3.13901 -0.00203 -3.14137 0.00094 0.00010 -3.14078 3.14011 -0.00220 -0.00203 3.13884</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="222">2.81396 2.65950 2.37910 2.82035 2.79118 1.94736 2.62725 1.92015 1.92019 2.91488 2.92890 2.94594 2.93127 2.11455 2.09355 2.91963 2.92197 2.10269 2.08686 2.08795 2.08927 2.08659 2.08686 2.08819 2.09060 2.08693 2.09368 2.09020 2.08576 2.09294 2.08930 2.09136 2.79513 2.68717 2.68680 2.64816 2.06972 2.65080 2.06692 2.70011 2.07245 2.69977 2.07274 2.02226 2.07631 1.91577 1.94266 2.11091 2.10973 2.06255 1.85434 1.91678 1.98183 1.86618 1.92016 1.92009 1.93720 1.97770 1.90041 1.89076 1.89172 1.86292 1.94356 1.92505 1.87530 1.94493 1.88668 1.88560 1.87867 1.89433 1.89753 1.93353 1.94950 1.90894 1.93384 1.92377 1.93851 1.90263 1.87468 1.88899 1.92974 1.93946 1.93064 1.87986 1.89470 1.88782 1.92726 1.94241 1.92340 1.88170 1.88646 1.90116 1.93058 1.93746 1.94786 1.87802 1.88242 1.88494 2.12878 1.95932 2.19508 2.06785 2.14400 2.07133 2.11210 2.06400 2.10709 2.10870 2.07830 2.09617 2.09975 2.09602 2.08742 2.10215 2.09514 2.08590 2.10526 2.10558 2.07234 3.13836 -1.05119 1.02377 -0.00619 3.13716 -3.10767 1.16315 -0.99478 -0.84214 -2.85450 1.27076 -3.00404 1.14713 -0.92302 1.02585 -1.10617 3.10687 3.14016 -0.00213 -0.00142 3.13948 1.05796 -1.01065 3.13971 3.10437 1.03576 -1.09707 -1.09411 3.12046 0.98763 2.99062 0.88308 -1.21041 0.98579 -1.12175 3.06795 -1.09895 3.07669 0.98320 1.04016 3.12674 -1.05926 3.11570 -1.08090 1.01628 -1.11596 0.97063 3.06781 1.13399 -2.98036 -0.92899 -2.96736 -0.79852 1.25285 -0.95224 1.21660 -3.01521 1.18025 -3.01375 -0.90266 -0.97733 1.11186 -3.06024 -3.04681 -0.95763 1.15346 -1.06875 3.13091 1.02714 1.09930 -0.98423 -3.08800 -3.11375 1.08590 -1.01787 -3.11486 0.02885 0.02857 -3.11090 3.14140 0.00012 -0.00222 3.13968 3.14039 0.00249 0.00092 -3.13698 0.00134 -3.14010 -3.14058 0.00117 0.00125 -3.13979 3.13912 -0.00192 -3.14143 0.00084 0.00001 -3.14090 3.14014 -0.00213 -0.00200 3.13891</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">0.000054 0.000007 0.006879 0.000904</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">-7.820963e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">8 13 13 5 6 20 19 42 43 8 9 10 7 21 22 11 12 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 15 16 17 38 18 39 19 40 19 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4891 1.4073 1.2589 1.4924 1.4769 1.0305 1.3903 1.0161 1.0161 1.5425 1.5499 1.559 1.5512 1.119 1.1079 1.545 1.5462 1.1127 1.1043 1.1049 1.1056 1.1042 1.1043 1.105 1.1063 1.1044 1.1079 1.1061 1.1037 1.1075 1.1056 1.1067 1.4791 1.422 1.4218 1.4014 1.0952 1.4028 1.0938 1.4288 1.0967 1.4287 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 5 5 6 19 19 42 3 3 3 8 8 9 3 3 3 7 7 21 6 6 6 11 11 12 1 1 1 5 5 24 5 5 5 26 26 27 5 5 5 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">13 6 20 20 42 43 43 8 9 10 9 10 10 7 21 22 21 22 22 11 12 23 12 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 14 14 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">115.8717 118.973 109.7736 111.314 120.9452 120.877 118.1778 106.2491 109.8235 113.5505 106.9256 110.0152 110.0108 110.9886 113.3227 108.8853 108.3355 108.3836 106.7344 111.349 110.3008 107.4459 111.4413 108.0975 108.0395 107.6384 108.5378 108.7211 110.7885 111.6967 109.3711 110.8028 110.2247 111.0648 109.0122 107.4134 108.2305 110.5634 111.1245 110.6183 107.7076 108.5581 108.1646 110.4198 111.2982 110.1948 107.8128 108.0958 108.9263 110.6146 111.0084 111.605 107.6011 107.854 107.9997 121.9733 112.2579 125.7688 118.4766 122.8445 118.6788 121.0146 118.2582 120.7272 120.8194 119.0796 120.1006 120.3062 120.0925 119.6013 120.4444 120.0412 119.5144 120.623 120.6405 118.7364</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">13 13 13 8 8 6 6 6 20 20 20 5 5 5 20 20 20 42 42 43 43 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 3 3 3 21 21 21 22 22 22 6 6 6 12 12 12 23 23 23 6 6 6 11 11 11 23 23 23 1 1 2 2 13 13 16 16 13 13 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">8 8 8 13 13 5 5 5 5 5 5 6 6 6 6 6 6 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">5 24 25 2 14 8 9 10 8 9 10 7 21 22 7 21 22 17 18 17 18 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 23 11 12 23 11 12 23 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 4 18 4 18 4 17 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">179.8707 -60.167 58.7158 -0.3708 179.7337 -178.0619 66.6347 -57.0018 -48.2281 -163.5314 72.832 -172.1561 65.6818 -52.9307 58.7108 -63.4513 177.9362 179.922 -0.1199 -0.0692 179.8889 60.633 -57.8927 179.9068 177.886 59.3603 -62.8402 -62.6725 178.8018 56.6013 171.3682 50.6141 -69.3312 56.4953 -64.2588 175.7959 -62.9491 176.2968 56.3515 59.5968 179.1481 -60.6902 178.5195 -61.9292 58.2325 -63.9376 55.6138 175.7754 64.9466 -170.7853 -53.2461 -170.0334 -45.7653 71.7739 -54.5793 69.6888 -172.772 67.6887 -172.6098 -51.6573 -55.9334 63.7682 -175.2793 -174.5116 -54.81 66.1425 -61.2103 179.4138 58.8753 63.0047 -56.3713 -176.9098 -178.3824 62.2416 -58.2969 -178.497 1.6182 1.6123 -178.2725 179.9795 -0.0019 -0.1307 179.8878 179.9425 0.1586 0.0579 -179.726 0.0747 -179.9179 -179.9442 0.0631 0.0701 -179.8981 179.8519 -0.1163 -179.9872 0.0539 0.0055 -179.9534 179.9152 -0.1259 -0.1164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.1309"
                                 y3="1.0322"
                                 z3="0.0679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.4786"
                                 y3="2.5548"
                                 z3="-1.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.5481"
                                 y3="0.0221"
                                 z3="-0.1866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.4523"
                                 y3="-2.2555"
                                 z3="0.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.2710" y3="1.2833" z3="0.5133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.7478"
                                 y3="-0.6014"
                                 z3="0.3437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.0765"
                                 y3="-1.9320"
                                 z3="-0.3551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9926"
                                 y3="1.8901"
                                 z3="-0.0929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.4762" y3="2.2132" z3="0.3176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0830"
                                 y3="0.9965"
                                 z3="2.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.2424"
                                 y3="-1.6983"
                                 z3="-1.8591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.3382"
                                 y3="-2.5936"
                                 z3="0.2050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.3084"
                                 y3="1.4892"
                                 z3="-0.4396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3973"
                                 y3="0.5068"
                                 z3="-0.2069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4389"
                                 y3="0.4396"
                                 z3="-1.1093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.3332"
                                 y3="-0.3094"
                                 z3="0.9039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.4613"
                                 y3="-0.4841"
                                 z3="-0.8913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.3554"
                                 y3="-1.2331"
                                 z3="1.1219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.4195"
                                 y3="-1.3204"
                                 z3="0.2243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.7564"
                                 y3="-0.6127"
                                 z3="-0.0858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.6504"
                                 y3="-0.8410"
                                 z3="1.4072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.6324"
                                 y3="0.0311"
                                 z3="0.2216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.2398"
                                 y3="-2.6272"
                                 z3="-0.2062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.1436"
                                 y3="2.0834"
                                 z3="-1.1635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.7757"
                                 y3="2.8497"
                                 z3="0.3942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.2094"
                                 y3="3.2354"
                                 z3="0.6144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.7849"
                                 y3="2.2626"
                                 z3="-0.7335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.3462"
                                 y3="1.9465"
                                 z3="0.9267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.0195"
                                 y3="0.7872"
                                 z3="2.5380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.6501"
                                 y3="1.8735"
                                 z3="2.5077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.3939"
                                 y3="0.1617"
                                 z3="2.1856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.0300"
                                 y3="-0.9651"
                                 z3="-2.0648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.5139"
                                 y3="-2.6312"
                                 z3="-2.3657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.3153"
                                 y3="-1.3425"
                                 z3="-2.3197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.2169"
                                 y3="-1.9547"
                                 z3="0.0657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.5308"
                                 y3="-3.5504"
                                 z3="-0.2917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.2278"
                                 y3="-2.7884"
                                 z3="1.2768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.4806"
                                 y3="1.0827"
                                 z3="-1.9834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.5227"
                                 y3="-0.2523"
                                 z3="1.6244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.2846"
                                 y3="-0.5434"
                                 z3="-1.5987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.3129"
                                 y3="-1.8776"
                                 z3="1.9963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.4235"
                                 y3="-2.8603"
                                 z3="1.2541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.2253"
                                 y3="-2.3177"
                                 z3="-0.2050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O2/c1-11(2)9-17-15(3,4)10-19-14(18)12-5-7-13(16)8-6-12/h5-8,11,17H,9-10,16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,16,17,18,6,8,7,14,19,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s5;s5;s7;s7;s1s2;s13;s14;s14;s15;s16;s4s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.301969 0.000000 2.874389 4.827924 0.000000 6.266402 6.406807 8.342161 0.000000 2.455719 4.242678 1.468765 8.495720 0.000000 4.217704 6.254007 1.452326 9.348153 2.400374 0.000000 5.164071 7.170842 2.486545 9.567727 3.788417 1.538461 0.000000 1.422709 2.718810 2.432650 7.681869 1.539478 3.740230 4.918093 0.000000 3.803719 5.141249 2.432387 9.985159 1.534770 2.827794 4.242118 2.537947 0.000000 2.945428 4.923693 2.447885 8.355192 1.535776 2.846471 4.259727 2.531984 2.507309 0.000000 5.504063 7.178972 2.937292 9.980101 4.290063 2.510009 1.531063 5.153375 4.541466 5.186252 0.000000 6.563252 8.628669 3.844463 10.798443 4.953092 2.552934 1.530789 6.251124 5.156069 5.171485 2.502568 0.000000 1.361217 1.221146 4.133882 5.654698 3.709787 5.527144 6.380352 2.361254 4.897951 4.212643 6.556410 7.827008 0.000000 2.342676 2.384368 4.969137 4.169787 4.786926 6.268454 6.919523 3.663050 6.138803 5.022835 7.188731 8.343866 1.484912 0.000000 3.560876 2.885562 6.072055 3.705455 5.995633 7.405643 7.916725 4.772338 7.280131 6.366586 8.008445 9.378975 2.467628 1.379773 0.000000 2.710888 3.549872 5.012601 3.705065 4.887527 6.113726 6.730688 4.110031 6.360534 4.736277 7.266480 8.034700 2.467827 1.379916 2.415895 0.000000 4.687387 4.259787 7.062898 2.429657 7.100737 8.302307 8.676287 6.001608 8.469992 7.310220 8.841115 10.083752 3.746829 2.389641 1.395008 2.789637 0.000000 4.079203 4.735048 6.175679 2.429342 6.193468 7.173569 7.609410 5.489556 7.693805 5.944457 8.174921 8.847053 3.746920 2.389753 2.789830 1.394861 2.415986 0.000000 4.894004 5.019216 7.107643 1.410461 7.185093 8.199756 8.537668 6.300695 8.650845 7.130240 8.916943 9.840433 4.244238 2.759327 2.416126 2.415911 1.394886 1.394853 0.000000 2.508231 4.621109 1.019765 7.412486 2.053911 2.037222 2.682525 2.616763 3.332590 2.662673 3.240882 4.103391 3.733116 4.303623 5.398706 4.218569 6.270978 5.289039 6.224045 0.000000 4.427283 6.609596 2.121369 9.262155 2.685973 1.094499 2.116021 4.095499 3.247416 2.489353 3.428432 2.713957 5.781885 6.402856 7.630916 6.028215 8.438611 7.022562 8.170212 2.422479 0.000000 4.869790 6.725562 2.123915 10.343076 2.688736 1.094295 2.120229 4.099138 2.471351 3.260504 2.733539 2.717992 6.152751 7.058795 8.190485 7.007215 9.176021 8.137180 9.152238 2.963165 1.769330 0.000000 4.982766 7.054392 2.738179 8.724314 4.092464 2.159704 1.097971 5.046657 4.874395 4.402529 2.144794 2.138574 6.138839 6.449717 7.404450 6.137006 8.023041 6.870519 7.781898 2.504632 2.441754 3.031321 0.000000 2.060514 2.668585 2.678789 8.057067 2.173212 4.032575 5.037743 1.098340 2.766140 3.483795 4.938388 6.429758 2.624768 3.992333 4.868708 4.699763 6.170985 6.038479 6.667828 2.967476 4.630838 4.278103 5.244066 0.000000 2.057110 2.672823 3.387337 8.053170 2.168805 4.554780 5.858446 1.097791 2.775554 2.784809 6.146517 7.105049 2.624815 3.989791 5.082514 4.461498 6.339787 5.853613 6.663986 3.630480 4.786579 4.780003 6.035619 1.774541 0.000000 4.038608 5.008307 3.377013 10.256902 2.168297 3.883837 5.328585 2.687807 1.097345 2.868795 5.614863 6.219054 4.956879 6.289267 7.415358 6.585578 8.656873 7.957490 8.894246 4.172453 4.176129 3.527997 5.919830 2.958980 2.473893 0.000000 4.182059 5.278914 2.616986 10.350161 2.192130 3.060103 4.221716 2.888956 1.096607 3.468128 4.143068 5.184226 5.160061 6.448235 7.459748 6.835745 8.693048 8.163719 9.003746 3.577943 3.772667 2.571005 4.948265 2.682066 3.266753 1.759083 0.000000 4.649506 6.168775 2.859356 10.672409 2.217474 2.681374 4.093716 3.505624 1.095003 2.683051 4.588684 4.702916 5.835272 6.988031 8.186808 7.050106 9.315847 8.334423 9.381018 3.779117 2.912932 2.061027 4.840074 3.826790 3.721263 1.746742 1.780798 0.000000 4.010790 5.996177 2.868979 9.241961 2.214899 2.696958 4.108689 3.499478 2.678101 1.095128 5.196892 4.716892 5.299965 6.079048 7.425265 5.703000 8.326984 6.835664 8.070558 3.231017 2.080331 2.922130 4.386034 4.347440 3.726181 3.119292 3.669517 2.387550 0.000000 3.135661 4.757688 3.390183 8.470606 2.170595 3.899791 5.344611 2.682481 2.871685 1.097241 6.208600 6.233738 4.193684 5.061459 6.405988 4.817043 7.379749 6.051978 7.228759 3.594264 3.546944 4.185069 5.490783 3.711915 2.486850 2.805490 3.900532 3.126315 1.748205 0.000000 2.750898 4.919117 2.641779 7.466333 2.196333 3.084763 4.246773 2.887901 3.469013 1.096576 5.285182 5.203072 3.994541 4.496259 5.855728 3.969378 6.645881 5.062882 6.311809 2.427006 2.589036 3.789754 4.111693 3.869374 3.288864 3.900300 4.318774 3.672386 1.777079 1.760581 0.000000 5.930641 7.474065 3.265276 10.855336 4.394768 2.752669 2.183376 5.323641 4.265175 5.398067 1.095540 2.810514 6.988575 7.796350 8.637617 7.966168 9.575659 8.974509 9.729299 3.841495 3.738112 2.525495 3.069493 5.020936 6.220808 5.304422 3.706842 4.230138 5.319627 6.355244 5.705857 0.000000 6.396646 8.039858 3.956368 10.361528 5.351874 3.471001 2.173180 6.165008 5.634282 6.182140 1.095746 2.699886 7.388284 7.891270 8.617156 7.934974 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8.002669 7.228900 6.085583 5.753580 5.755745 7.232922 6.085281 3.174659 2.486059 3.727740 1.773338 0.000000 6.691344 8.874713 4.149848 10.725759 5.089631 2.800722 2.173019 6.457659 5.385552 4.975265 3.463120 1.094939 7.997862 8.438119 9.551186 7.965753 10.192601 8.724350 9.814947 4.317519 2.509494 3.068799 2.485441 6.809566 7.237980 6.387400 5.624577 4.828982 4.387725 6.004029 4.922174 3.811802 3.715127 4.322395 1.772043 1.769928 0.000000 3.928215 2.668381 6.379544 4.574269 6.273329 7.778262 8.297562 4.922947 7.414155 6.849140 8.209393 9.801812 2.695740 2.158970 1.085987 3.404551 2.146932 3.875757 3.395639 5.822494 8.126989 8.472819 7.879440 4.801756 5.185688 7.492582 7.466050 8.394857 7.923489 6.864359 6.479935 8.753880 8.823335 7.223500 10.366587 10.272916 10.072266 0.000000 2.451477 3.850733 4.463903 4.565925 4.240845 5.435093 6.171779 3.723672 5.724982 3.835296 6.889272 7.387038 2.709030 2.166753 3.409349 1.085952 3.875287 2.138519 3.390069 3.715800 5.211018 6.319289 5.627846 4.509660 4.051967 5.964639 6.328905 6.305989 4.748348 3.919937 2.998816 7.553553 7.617126 6.336458 8.076455 8.018776 7.219548 4.316459 0.000000 5.640983 4.942634 7.979035 2.670663 8.055090 9.239076 9.544891 6.898739 9.382040 8.347317 9.600278 10.968160 4.613582 3.372911 2.147652 3.876664 1.087085 3.405754 2.162280 7.202038 9.431767 10.099031 8.885194 6.957818 7.225788 9.556421 9.532997 10.263019 9.372345 8.413916 7.708466 10.333734 10.047776 8.666988 11.706686 11.301468 11.127402 2.458986 4.962359 0.000000 4.723430 5.661791 6.536454 2.670050 6.585630 7.362965 7.754694 6.090784 8.102133 6.113623 8.484033 8.863574 4.613781 3.373096 3.876860 2.147650 3.405716 1.087089 2.162179 5.624315 7.064639 8.361847 6.953473 6.747907 6.452189 8.401953 8.658627 8.627259 6.891581 6.242087 5.133083 9.323581 8.991872 7.927624 9.723695 9.286777 8.619211 4.962813 2.446370 4.311811 0.000000 6.676095 7.072279 8.598270 1.011292 8.770606 9.489162 9.679941 8.096113 10.286987 8.473151 10.221149 10.816003 6.222605 4.757076 4.518145 4.022398 3.342887 2.634823 2.107082 7.641859 9.297133 10.514151 8.788605 8.568066 8.471931 10.587433 10.723306 10.893097 9.286383 8.603266 7.515126 11.130253 10.578627 9.562551 11.735899 11.084332 10.651567 5.459260 4.706913 3.677742 2.443602 0.000000 6.959743 6.849991 9.080063 1.011300 9.255824 10.134569 10.310110 8.355611 10.720134 9.215168 10.615670 11.574055 6.222815 4.757246 4.022995 4.517894 2.635297 3.342656 2.107088 8.162645 10.114805 11.117036 9.470159 8.636498 8.722102 10.978247 11.021006 11.455163 10.130685 9.324528 8.361495 11.487827 10.958892 9.820693 12.450437 11.820869 11.558148 4.717924 5.452250 2.444475 3.677157 1.751077 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5691196 0.1553943 0.1369606</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.95291 -9.93918 -9.93495 -9.90317 -9.90305 -9.90013 -9.89927 -9.89917 -9.89665 -9.88743 -9.87968 -9.87526 -9.87194 -9.85857 -1.02399 -0.94164 -0.84516 -0.83716 -0.78022 -0.72982 -0.69953 -0.68502 -0.68381 -0.64262 -0.62253 -0.60262 -0.59386 -0.56698 -0.56483 -0.52024 -0.50129 -0.49144 -0.48883 -0.47864 -0.45750 -0.44129 -0.42860 -0.41148 -0.40628 -0.40187 -0.39834 -0.38920 -0.38243 -0.37634 -0.36980 -0.36200 -0.35210 -0.35094 -0.34361 -0.33680 -0.33164 -0.32535 -0.32246 -0.31462 -0.30871 -0.30645 -0.29732 -0.28790 -0.27558 -0.27485 -0.27186 -0.26597 -0.24959 -0.23025 -0.21826 -0.18106 -0.16096</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.05083 -0.03639 0.02109 0.05549 0.06636 0.08358 0.09247 0.09498 0.10274 0.10459 0.11395 0.11960 0.12425 0.12834 0.13477 0.13929 0.14089 0.14695 0.15210 0.15551 0.15776 0.16566 0.16719 0.17441 0.17701 0.18024 0.18345 0.19270 0.19642 0.20035 0.20390 0.21293 0.21683 0.22090 0.22386 0.23465 0.23827 0.24545 0.25206 0.25884 0.26672 0.27181 0.27336 0.28167 0.28785 0.29507 0.29778 0.30200 0.30739 0.30849 0.31947 0.32418 0.32650 0.33396 0.34320 0.34982 0.35583 0.35782 0.36119 0.36780 0.37293 0.37990 0.38361 0.38861 0.39441 0.39896 0.40089 0.41180 0.42472 0.43457 0.43945 0.44325 0.44644 0.45529 0.46596 0.47362 0.47482 0.48552 0.49154 0.49918 0.51384 0.52022 0.54021 0.55102 0.57024 0.57529 0.58496 0.60132 0.64440 0.65482 0.65825 0.66755 0.67611 0.69646 0.72046 0.74103 0.75038 0.76890 0.80163 0.81462 0.81891 0.85092 0.86533 0.89175 0.90274 0.90847 0.92061 0.94055 0.95282 0.95582 0.96995 0.97992 0.99166 1.00745 1.01718 1.01891 1.04252 1.05165 1.06068 1.06900 1.07574 1.08270 1.10160 1.11426 1.12885 1.13574 1.14617 1.15489 1.15929 1.17452 1.17747 1.19654 1.21493 1.24864 1.26834 1.27697 1.30811 1.33002 1.33876 1.34898 1.37633 1.39231 1.41495 1.47990 1.63167 1.68056 1.80013 22.29152 22.49563 22.50107 22.55243 22.58407 22.58540 22.62669 22.64575 22.65237 22.65683 22.67379 22.68696 22.69994 22.72901 22.81618 31.49047 31.56760 41.53049 41.57071</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="238">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|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="238">1.13225 0.85939 0.94180 0.87886 1.00788 1.21340 1.25151 0.15318 0.39083 0.43499 1.13246 0.85922 0.97177 0.84635 1.29351 1.07568 1.03638 0.43289 0.24593 0.33661 1.15935 0.83088 0.83287 0.80804 0.93530 0.92844 1.19596 0.08001 0.09497 0.43591 1.15903 0.83141 0.81054 0.75815 1.02338 1.07935 1.04999 0.29711 0.37680 0.31295 1.17437 0.81396 0.73599 0.45377 0.87887 0.82350 0.85841 -0.00798 -0.03141 -0.01458 1.17425 0.81417 0.72912 0.62985 0.85769 0.89489 0.91284 0.08955 0.09539 0.16701 1.17431 0.81412 0.72493 0.53577 0.88235 0.87712 0.86443 0.09459 0.09633 0.03107 1.17432 0.81405 0.74452 0.62380 0.78343 0.86195 0.97825 0.01599 0.12117 0.21401 1.17420 0.81423 0.72485 0.70439 0.88913 0.90444 0.93550 0.16540 0.20850 0.25988 1.17421 0.81424 0.72473 0.69185 0.92628 0.92195 0.87907 0.22853 0.25289 0.15305 1.17423 0.81431 0.72734 0.67176 0.92841 0.91794 0.87177 0.24827 0.19979 0.14071 1.17423 0.81429 0.72694 0.68094 0.88809 0.91455 0.91660 0.16337 0.21860 0.21334 1.17449 0.81384 0.80409 0.19352 0.85023 0.87967 0.76978 0.08542 0.09160 0.17075 1.17421 0.81387 0.75192 0.41764 0.89311 0.87102 0.90548 -0.01102 0.04063 -0.12556 1.17435 0.81397 0.75434 0.53996 0.87608 0.85528 0.90153 0.09539 0.17064 0.19419 1.17435 0.81395 0.75415 0.54185 0.90043 0.83766 0.89522 0.15235 0.12391 0.15382 1.17427 0.81411 0.74484 0.52643 0.90545 0.86881 0.88492 0.21584 0.15915 0.13084 1.17427 0.81410 0.74458 0.52064 0.88901 0.87792 0.89252 0.10791 0.22870 0.17445 1.17443 0.81405 0.77335 0.27885 0.84475 0.81813 0.90835 -0.04122 0.02609 -0.12134 0.51073 0.24258 0.52671 0.27676 0.52271 0.26913 0.52268 0.28499 0.51422 0.24097 0.51742 0.26868 0.51403 0.26730 0.51113 0.24147 0.51530 0.25748 0.51575 0.25593 0.51496 0.26521 0.51366 0.26157 0.51496 0.28488 0.51660 0.28251 0.51333 0.24368 0.51450 0.27853 0.51491 0.26542 0.51631 0.27400 0.51607 0.21836 0.51749 0.22620 0.51914 0.25168 0.51956 0.25397 0.49760 0.19776 0.49745 0.19715</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5602 -3.4627 2.4625</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5264</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.8314 -116.0656 -114.4884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.8009 2.9287 -0.4264</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.6304 -8.6038 -7.0266 19.8009 2.9287 -0.4264</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-228.8895 -19.9372 -3.5263 -35.9394 -75.3974 -7.0565 -44.3648 -3.2804 21.7403 11.9137</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7291.2594 -1916.4488 -787.2636 625.3197 139.8885 172.2047 1.9971 10.6883 -40.2291 -1520.2778 -1475.7176 -435.5168 -60.3473 -80.4634 47.8110</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.03374"
                                 y3="1.043286"
                                 z3="0.040418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.406424"
                                 y3="2.415582"
                                 z3="-1.253554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.611027"
                                 y3="0.104243"
                                 z3="-0.060233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.448562"
                                 y3="-2.383903"
                                 z3="0.494105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.330398"
                                 y3="1.447677"
                                 z3="0.526053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.732009"
                                 y3="-0.691795"
                                 z3="0.47926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.981269"
                                 y3="-1.956461"
                                 z3="-0.383672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.088366"
                                 y3="1.989342"
                                 z3="-0.210968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.50006"
                                 y3="2.414048"
                                 z3="0.209499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.066898"
                                 y3="1.414208"
                                 z3="2.062235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.448319"
                                 y3="-1.582346"
                                 z3="-1.808121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.994261"
                                 y3="-2.892088"
                                 z3="0.315809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.263748"
                                 y3="1.377018"
                                 z3="-0.55644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.318037"
                                 y3="0.382549"
                                 z3="-0.260842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.608385"
                                 y3="0.573801"
                                 z3="-0.826948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.097035"
                                 y3="-0.753015"
                                 z3="0.56567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.646198"
                                 y3="-0.335545"
                                 z3="-0.582347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.128559"
                                 y3="-1.669285"
                                 z3="0.818892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.423747"
                                 y3="-1.47741"
                                 z3="0.247268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.742239"
                                 y3="-0.44874"
                                 z3="-0.096374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.57656"
                                 y3="-1.014111"
                                 z3="1.539502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.650705"
                                 y3="-0.072751"
                                 z3="0.465468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.013245"
                                 y3="-2.498524"
                                 z3="-0.46853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.268922"
                                 y3="2.038613"
                                 z3="-1.299326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.798327"
                                 y3="2.989592"
                                 z3="0.158054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.243463"
                                 y3="3.449495"
                                 z3="0.499886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.733397"
                                 y3="2.390396"
                                 z3="-0.869486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.410748"
                                 y3="2.130733"
                                 z3="0.766196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.941778"
                                 y3="1.002542"
                                 z3="2.597228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.878859"
                                 y3="2.430512"
                                 z3="2.45674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.187286"
                                 y3="0.787373"
                                 z3="2.292355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.457872"
                                 y3="-1.127037"
                                 z3="-1.776798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="4.499186"
                                 y3="-2.473541"
                                 z3="-2.46127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.755362"
                                 y3="-0.849268"
                                 z3="-2.25608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.968518"
                                 y3="-2.382364"
                                 z3="0.448676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.172697"
                                 y3="-3.802999"
                                 z3="-0.28485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.636475"
                                 y3="-3.205926"
                                 z3="1.314942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.77151"
                                 y3="1.451822"
                                 z3="-1.461012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.108245"
                                 y3="-0.9041"
                                 z3="1.008168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.635239"
                                 y3="-0.173992"
                                 z3="-1.027803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.944407"
                                 y3="-2.540115"
                                 z3="1.459842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.295466"
                                 y3="-3.198163"
                                 z3="1.082325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.371546"
                                 y3="-2.250053"
                                 z3="0.090764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O2/c1-11(2)9-17-15(3,4)10-19-14(18)12-5-7-13(16)8-6-12/h5-8,11,17H,9-10,16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,16,17,18,6,8,7,14,19,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s5;s5;s7;s7;s1s2;s13;s14;s14;s15;s16;s4s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.332771 0.000000 2.808331 4.786043 0.000000 6.424309 6.513697 8.453114 0.000000 2.447146 4.250609 1.492414 8.671462 0.000000 4.169407 6.249954 1.476933 9.335219 2.558133 0.000000 5.029775 6.992760 2.495733 9.480238 3.891161 1.551181 0.000000 1.489074 2.737270 2.427923 7.896444 1.542479 3.828022 4.895720 0.000000 3.794117 5.119972 2.489645 10.157715 1.549899 3.126153 4.436751 2.484640 0.000000 2.939049 4.905218 2.552832 8.565443 1.558977 3.116673 4.583523 2.540818 2.546815 0.000000 5.513610 7.111188 3.045544 10.192692 4.372070 2.557008 1.545040 5.157241 4.576150 5.443358 0.000000 6.390917 8.461858 3.846975 10.456701 5.096463 2.541906 1.546229 6.273904 5.513530 5.492144 2.554321 0.000000 1.407314 1.258944 4.108534 5.723709 3.754286 5.505474 6.217084 2.454940 4.935175 4.236984 6.553796 7.625534 0.000000 2.396944 2.439208 4.940988 4.245396 4.833389 6.189104 6.720663 3.766677 6.180490 5.068398 7.213768 8.032775 1.479146 0.000000 3.708210 2.902203 6.284060 3.725513 6.153325 7.562360 8.012588 4.943952 7.415573 6.423589 8.397746 9.344720 2.493122 1.421989 0.000000 2.785637 3.718404 4.826229 3.727955 4.944369 5.830005 6.268597 4.274398 6.440855 4.926956 7.011728 7.411110 2.547654 1.421784 2.446222 0.000000 4.854253 4.302947 7.289261 2.449145 7.285693 8.452708 8.780662 6.199052 8.634164 7.424358 9.261062 10.014043 3.791373 2.457511 1.401354 2.826739 0.000000 4.188313 4.893559 6.071335 2.449199 6.292966 6.938172 7.216529 5.677026 7.809197 6.168193 8.019840 8.229736 3.827404 2.456175 2.823199 1.402752 2.458772 0.000000 5.066444 5.148989 7.216940 1.390289 7.365619 8.196790 8.442267 6.527768 8.827887 7.333760 9.107644 9.523912 4.333509 2.855108 2.454836 2.457584 1.428846 1.428664 0.000000 2.323566 4.411064 1.030480 7.470016 2.080804 2.085573 2.714594 2.526841 3.373284 2.869768 3.396764 4.088459 3.546972 4.147762 5.496226 3.907801 6.407894 5.104128 6.260642 0.000000 4.417511 6.662889 2.177642 9.188145 2.939456 1.119002 2.179544 4.275042 3.677912 2.906727 3.505629 2.652188 5.791291 6.319665 7.729488 5.762482 8.519180 6.775482 8.117230 2.521997 0.000000 4.834278 6.770204 2.113759 10.360378 2.774743 1.107885 2.171991 4.171337 2.752031 3.381830 2.736611 2.844132 6.174697 7.021267 8.384565 6.782684 9.359454 7.949263 9.185117 2.986002 1.787036 0.000000 4.699741 6.655687 2.665124 8.517157 4.126497 2.163145 1.112701 4.890034 4.982978 4.754977 2.166408 2.166681 5.772367 6.063520 7.308462 5.498302 7.959805 6.329838 7.540815 2.440404 2.559882 3.072133 0.000000 2.117196 2.702162 2.660523 8.240124 2.192702 4.084763 4.914862 1.104333 2.719463 3.510945 4.845491 6.387380 2.721030 4.085006 5.114386 4.754058 6.413995 6.129698 6.867377 2.803221 4.764794 4.359910 4.931379 0.000000 2.119972 2.680122 3.414493 8.246879 2.204578 4.718291 5.906609 1.104898 2.762835 2.777951 6.171782 7.226680 2.713494 4.084590 5.121073 4.749356 6.422428 6.128807 6.872564 3.574609 5.065236 4.930848 5.951292 1.802714 0.000000 4.091579 5.075922 3.450278 10.468040 2.200374 4.170058 5.527151 2.698482 1.105585 2.822700 5.665509 6.581402 5.072074 6.396495 7.548373 6.796054 8.817285 8.179630 9.117255 4.219649 4.595164 3.793117 6.030734 3.021020 2.511384 0.000000 4.102920 5.154212 2.672283 10.438471 2.191952 3.364375 4.380939 2.755118 1.104181 3.510719 4.144252 5.558718 5.108462 6.404822 7.563305 6.777510 8.816508 8.149728 9.096486 3.552901 4.173547 2.947991 4.957915 2.526291 3.166940 1.799141 0.000000 4.632793 6.164416 2.833486 10.847210 2.202746 2.917136 4.267529 3.465986 1.104324 2.772501 4.518348 5.076619 5.875147 7.027624 8.322778 7.120917 9.483109 8.442990 9.557003 3.810335 3.344236 2.236819 4.990749 3.761108 3.762587 1.781182 1.789325 0.000000 3.923347 5.977630 2.824613 9.289184 2.204926 2.825072 4.326894 3.506405 2.829360 1.105035 5.325262 4.958398 5.269943 6.018190 7.403609 5.709540 8.335319 6.866595 8.119325 3.286428 2.364027 2.936169 4.654185 4.365206 3.806878 3.236887 3.817186 2.604490 0.000000 3.379504 4.955763 3.504675 8.984522 2.213008 4.134416 5.633259 2.817122 2.771039 1.106286 6.394856 6.528353 4.479406 5.403086 6.658816 5.433114 7.711257 6.675711 7.737989 3.850604 3.948284 4.232567 5.842896 3.825394 2.600783 2.594175 3.808504 3.059129 1.785674 0.000000 2.574417 4.685283 2.833439 7.571339 2.205115 3.457002 4.743004 2.778695 3.511878 1.104352 5.750113 5.651392 3.804061 4.355455 5.724869 4.017587 6.599575 5.180037 6.387122 2.746266 3.085573 4.009065 4.664089 3.804266 3.091327 3.811522 4.364585 3.811100 1.793735 1.790308 0.000000 6.178218 7.742254 3.545021 11.211021 4.659760 2.873645 2.192966 5.590726 4.507514 5.717937 1.107919 2.776571 7.275969 8.064845 9.273191 7.918564 10.205165 8.986570 10.092869 4.133986 3.814438 2.605915 3.093339 5.272250 6.511654 5.570596 4.021114 4.263373 5.477038 6.586982 6.201683 0.000000 6.258909 7.761336 3.996886 10.377859 5.385508 3.522769 2.202730 6.051023 5.658603 6.441484 1.106083 2.851744 7.187948 7.711917 8.814194 7.458734 9.578070 8.341990 9.378017 4.158523 4.357448 3.788475 2.485892 5.669591 7.099510 6.740003 5.174756 5.623495 6.332226 7.423118 6.648248 1.789037 0.000000 4.817983 6.189373 2.653381 9.727838 3.879013 2.739968 2.186966 4.399211 4.097985 5.159658 1.103748 3.510355 5.747746 6.510339 7.634940 6.497852 8.582045 7.583947 8.576663 2.979499 3.803365 2.968407 2.542856 3.929073 5.413773 5.131934 3.523996 4.294657 5.257919 6.040603 5.473743 1.790364 1.798233 0.000000 6.923068 8.961454 4.208914 11.417171 5.283098 2.803736 2.196214 6.585046 5.399635 5.678043 2.836224 1.107542 8.212727 8.764425 10.103623 8.229314 10.859313 9.132490 10.433537 4.679468 2.963694 2.659177 3.096514 6.684815 7.461451 6.437323 5.432546 4.784925 5.023447 6.627323 6.025493 2.605637 3.261140 3.816300 0.000000 7.120342 9.104613 4.677516 10.743917 6.025432 3.512697 2.199766 7.087908 6.457071 6.509535 2.788615 1.105617 8.266448 8.580821 9.826375 7.929363 10.417411 8.641866 9.888542 4.801523 3.695106 3.840599 2.529551 7.098806 8.091388 7.545623 6.385258 6.074079 6.031302 7.564545 6.602803 3.077013 2.637779 3.823495 1.785944 0.000000 6.441361 8.643793 4.117132 10.151722 5.253224 2.799514 2.208110 6.473662 5.839311 5.339177 3.524903 1.106695 7.701823 7.982824 9.319428 7.205438 9.899839 7.931147 9.285221 4.239162 2.444975 3.246320 2.513179 6.758699 7.379310 6.848316 6.075039 5.369544 4.714601 6.377898 5.366440 3.815145 3.849028 4.368340 1.789696 1.789795 0.000000 4.048718 2.562324 6.671950 4.620366 6.417299 8.041302 8.537133 5.046775 7.522780 6.819215 8.768822 9.943108 2.666968 2.167104 1.095249 3.431125 2.175273 3.918247 3.453120 5.989641 8.311320 8.773218 7.913479 5.077049 5.086209 7.552858 7.586465 8.507099 7.857442 6.945019 6.254512 9.588103 9.209420 7.910812 10.640303 10.440084 10.004737 0.000000 2.425575 4.027975 3.998902 4.614372 4.193752 4.873691 5.380319 3.831892 5.734496 4.070274 6.266330 6.455388 2.770501 2.174730 3.435483 1.093772 3.920473 2.168641 3.449669 3.090732 4.716122 5.843900 4.659345 4.431141 4.417980 6.176528 6.149860 6.303018 4.750061 4.705400 3.127248 7.135799 6.778158 5.857729 7.251129 7.037453 6.196315 4.328996 0.000000 5.830922 4.963842 8.307497 2.689751 8.276210 9.501825 9.801496 7.110141 9.575101 8.449474 10.211292 11.053489 4.662376 3.449898 2.169718 3.923431 1.096692 3.453929 2.189159 7.441117 9.599692 10.394265 8.972876 7.255122 7.266725 9.710553 9.714550 10.461933 9.385643 8.682578 7.648172 11.159139 10.490440 9.494632 11.903952 11.425111 10.963083 2.510862 5.017162 0.000000 4.829856 5.855497 6.337673 2.688465 6.678175 6.996596 7.190562 6.290537 8.224247 6.411920 8.139367 8.028397 4.715288 3.448922 3.920045 2.170555 3.453514 1.096848 2.188179 5.362864 6.697614 8.047509 6.262105 6.806608 6.802968 8.665257 8.621414 8.740496 6.963565 6.997488 5.369930 9.114325 8.413479 7.845632 8.971487 8.397988 7.611444 5.015083 2.500410 4.362052 0.000000 6.838218 7.217694 8.644302 1.016101 8.946903 9.388337 9.473584 8.326832 10.469958 8.742916 10.291107 10.322777 6.314474 4.846719 4.551843 4.059020 3.374503 2.665024 2.101953 7.647088 9.148330 10.443899 8.481116 8.728533 8.733665 10.837154 10.796385 11.077349 9.369794 9.221819 7.705501 11.318058 10.441138 9.928733 11.311251 10.574377 9.934668 5.514832 4.775045 3.703201 2.470430 0.000000 7.142576 6.944622 9.287202 1.016120 9.465015 10.230392 10.367838 8.585675 10.918633 9.408551 11.005502 11.386151 6.297946 4.846149 4.056033 4.553911 2.663690 3.374081 2.101283 8.313438 10.128731 11.241489 9.404725 8.871402 8.880624 11.184839 11.160901 11.657846 10.178396 9.776232 8.438537 12.028470 11.168511 10.489239 12.345963 11.654282 11.117052 4.782476 5.509588 2.470500 3.701864 1.743575 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5296916 0.1576999 0.1348464</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= 226 226 226 226 226 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13203 NPrTT= 66174 LenC2= 11265 LenP2D= 35067.</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= 238 RedAO= T EigKep= 5.97D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 229 229 229 229 229 MxSgAt= 43 MxSgA2= 43.</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">-844.344006819315</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.410140161667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066133342352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.681717648168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271577486501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.362425839700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.319291808468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.667348795183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.304922955484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.818325068743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150976273560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819353281255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001028212512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819743254860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389973604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819804123195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060868335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819917867624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113744430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819916535475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001332150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819918894311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002358836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819918940204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819919069892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819919073977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819919074190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819919074211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.819919074272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-844.819919074</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">8.417858124965e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.840374803808e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.717997401541e+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=411477201.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191900 IEndB=      191900 NGot=  4160749568 MDV=  3756098208</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3756098208 LenY=  3756041123</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=  28441 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">-6.13832588e-01 -1.36232606e+00 9.68828740e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009543426 -0.023693441 0.014303065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004461071 0.047973852 -0.026577030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007821030 0.001253133 -0.012767264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011263977 0.010219557 -0.002485171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003364694 -0.007456304 0.003632508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012623844 -0.028803857 -0.004506061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001702359 0.003896095 -0.011584577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029710917 0.026361914 -0.002926582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006664503 0.018506806 -0.003493426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010055466 0.013434597 0.015592329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004180861 -0.005989782 -0.006422205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002925149 0.001219758 0.005734402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032532034 -0.038362651 0.011888613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037634122 0.026524959 -0.003971023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023386309 -0.004188622 -0.012732197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006708474 -0.022302738 0.020237624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003499278 0.011020326 -0.017696816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013258050 -0.001131247 0.015623098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030720302 -0.028415951 0.006607129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009305374 -0.005840438 -0.001986378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002176221 -0.000521566 0.014781307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001909831 0.006593973 -0.001589884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007611553 -0.005004560 0.001339321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002578425 0.000966026 -0.004907841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000263839 0.006882640 0.001918233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002163757 0.006712963 0.002314603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000647562 -0.002600534 -0.005247275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001397735 -0.004181388 0.002572924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004949000 -0.001954380 -0.000332028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003095267 0.005454630 0.004622587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003829438 -0.004504537 -0.000616004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004861087 0.005401636 -0.000457805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003208613 -0.006530418 -0.003624638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004177612 0.004796929 -0.001034551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006077069 0.004306712 -0.001361644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318237 -0.005228612 -0.003111885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001166675 -0.001952055 0.008389551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002708294 0.005319666 -0.002760134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005724112 0.002664610 -0.000066383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005295621 -0.001749722 -0.003348204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001568319 -0.004313922 0.004908419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001840389 -0.002959981 0.002146462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003553418 -0.001824076 -0.001005167</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047973852</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012049025</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">-844.850315031353</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850343757284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028725931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850439173870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095416587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850438974947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000198924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850439460247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000485300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850439564890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850439610125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850439612251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850439612304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850439612328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-844.850439612</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.405062565426e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.802110242972e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.699792966429e+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=411477201.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191900 IEndB=      191900 NGot=  4160749568 MDV=  3756098208</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3756098208 LenY=  3756041123</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=  28441 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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.791051 -18.741484 -14.024106 -13.964538 -10.012627 -9.965299 -9.939533 -9.936411 -9.912381 -9.910982 -9.909957 -9.908721 -9.907921 -9.905456 -9.893548 -9.879351 -9.875735 -9.874726 -9.864585 -0.989278 -0.912228 -0.855882 -0.815059 -0.771584 -0.723635 -0.691056 -0.681929 -0.679692 -0.628913 -0.613120 -0.600812 -0.587495 -0.570415 -0.562809 -0.511308 -0.497047 -0.486628 -0.484509 -0.483278 -0.456964 -0.428969 -0.419460 -0.400117 -0.399270 -0.395346 -0.391563 -0.382218 -0.378900 -0.375055 -0.368241 -0.357624 -0.347930 -0.344093 -0.341158 -0.337467 -0.328677 -0.324171 -0.323666 -0.312497 -0.305224 -0.299381 -0.289318 -0.286606 -0.277461 -0.275092 -0.271753 -0.267404 -0.242855 -0.230687 -0.213994 -0.186101 -0.157381 -0.066255 -0.040020 0.021059 0.046551 0.055811 0.076957 0.091547 0.093871 0.098449 0.103091 0.113694 0.117076 0.121171 0.125203 0.127316 0.135564 0.142843 0.143636 0.148500 0.150767 0.154002 0.161031 0.164358 0.166399 0.170394 0.178670 0.185229 0.187180 0.190844 0.195983 0.198509 0.205187 0.210950 0.214486 0.220914 0.225161 0.228573 0.235244 0.240016 0.250297 0.251585 0.258210 0.260604 0.278139 0.282362 0.284580 0.295556 0.298729 0.303547 0.305219 0.310077 0.319452 0.326868 0.331771 0.336462 0.347167 0.351315 0.353425 0.357169 0.362039 0.367200 0.375335 0.380033 0.382271 0.386734 0.392580 0.395687 0.399708 0.414626 0.418807 0.419811 0.427795 0.433103 0.440668 0.445997 0.459433 0.468053 0.472468 0.489297 0.494841 0.498258 0.507588 0.519216 0.534490 0.540521 0.549549 0.569978 0.594108 0.625812 0.633184 0.644797 0.655941 0.669077 0.708269 0.715601 0.739751 0.744304 0.780670 0.800804 0.806907 0.837015 0.840201 0.862863 0.875434 0.893783 0.904185 0.923135 0.934750 0.944415 0.950420 0.969071 0.972315 0.977308 0.992790 1.011181 1.017013 1.038533 1.050876 1.053238 1.057869 1.070232 1.076358 1.082391 1.117321 1.121818 1.124334 1.134441 1.139930 1.162098 1.178196 1.186263 1.197547 1.204964 1.227343 1.268518 1.274157 1.292605 1.302200 1.317403 1.335109 1.369325 1.385884 1.411410 1.471034 1.602972 1.689275 1.801194 22.276965 22.487124 22.492366 22.537112 22.570709 22.579723 22.623739 22.634589 22.646440 22.650927 22.664622 22.677735 22.685608 22.713393 22.779661 31.477346 31.556511 41.533435 41.576814</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.115717 29.117230 22.046864 22.048305 15.956447 15.957979 15.957527 15.960942 15.954578 15.953485 15.954761 15.954920 15.954910 15.958729 15.959640 15.955921 15.957218 15.956188 15.957197 2.472577 2.786744 1.859802 1.707911 1.572850 1.415398 1.597703 1.612819 1.613943 1.611062 1.333154 1.345721 1.509207 1.613726 1.437532 1.684292 1.234753 1.286625 1.492551 1.404076 1.632986 1.188022 1.279352 1.231412 1.380342 1.369336 1.301556 1.329445 1.150972 1.760423 1.096331 1.122793 1.170490 1.516841 1.097952 1.280074 1.121283 1.193138 1.074030 1.524999 1.284897 1.463611 1.490146 1.476317 1.287563 1.393869 1.296673 1.345204 2.159526 1.244393 2.453156 1.565477 1.699517 1.907865 1.376156 1.954579 1.280036 1.988098 1.262906 1.036917 1.171334 1.201294 1.232375 1.745945 1.313871 1.118964 1.332669 1.084426 1.116510 1.339049 1.169584 1.088106 1.231635 1.302727 1.138038 1.383392 1.445824 1.315663 1.160684 1.473598 1.412374 1.347335 1.450942 1.393462 1.173150 1.179919 1.352864 1.298021 1.212680 1.420220 1.387692 1.486289 1.592198 1.695629 1.796537 1.352703 1.266039 1.247998 1.441578 1.574361 1.488240 1.317786 1.418087 1.337903 1.592460 1.440126 1.445962 1.265406 1.452440 1.585208 1.923760 1.943917 1.600277 1.664115 1.725297 1.784898 1.835400 2.095150 1.803663 1.816344 1.770849 2.094987 2.138588 1.654317 2.511428 2.343945 2.440525 2.398636 2.166111 1.898923 2.180351 1.984267 1.674282 2.071541 2.367918 1.933163 2.547140 2.121789 2.011396 2.010407 2.273394 3.247118 2.476367 2.179721 2.052236 2.339983 2.323976 2.456273 2.537717 2.240242 2.632734 2.620114 2.564722 2.649055 2.668655 2.626849 2.993644 3.052378 2.893026 2.860047 2.960316 2.953892 2.994793 3.020247 3.039882 2.978161 2.957903 2.815477 2.896340 2.745092 2.917670 2.961013 2.785473 2.686360 2.699024 2.738250 2.676506 2.666432 2.801671 2.615431 2.621922 2.620459 2.668161 2.783878 2.774154 2.690239 2.628645 2.661982 2.793182 2.880155 2.832942 2.834061 2.920056 2.902264 3.091136 3.364274 3.067301 3.852643 5.043263 5.356995 57.410793 57.410150 57.410374 57.409786 57.406427 57.399380 57.400999 57.395162 57.397589 57.398483 57.384921 57.387698 57.377016 57.398337 57.381624 80.071081 80.071866 105.849260 105.839763</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.405062565426D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3450.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T11:56:44.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.264089 -0.230794 -0.301721 -0.698702 0.315117 -0.364771 -0.095020 -0.331490 -0.780517 -0.766793 -0.694534 -0.710945 0.166612 0.268713 -0.375740 -0.347683 -0.424642 -0.424091 0.524554 0.246687 0.196535 0.208157 0.192332 0.244814 0.213900 0.218665 0.247394 0.227213 0.228318 0.219835 0.224763 0.200160 0.200889 0.242984 0.206965 0.219661 0.209697 0.265563 0.256308 0.229183 0.226471 0.304645 0.305397</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="67">-9.96530 -9.93953 -9.93641 -9.91238 -9.91098 -9.90996 -9.90872 -9.90792 -9.90546 -9.89355 -9.87935 -9.87574 -9.87473 -9.86458 -0.98928 -0.91223 -0.85588 -0.81506 -0.77158 -0.72363 -0.69106 -0.68193 -0.67969 -0.62891 -0.61312 -0.60081 -0.58750 -0.57041 -0.56281 -0.51131 -0.49705 -0.48663 -0.48451 -0.48328 -0.45696 -0.42897 -0.41946 -0.40012 -0.39927 -0.39535 -0.39156 -0.38222 -0.37890 -0.37505 -0.36824 -0.35762 -0.34793 -0.34409 -0.34116 -0.33747 -0.32868 -0.32417 -0.32367 -0.31250 -0.30522 -0.29938 -0.28932 -0.28661 -0.27746 -0.27509 -0.27175 -0.26740 -0.24286 -0.23069 -0.21399 -0.18610 -0.15738</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.06626 -0.04002 0.02106 0.04655 0.05581 0.07696 0.09155 0.09387 0.09845 0.10309 0.11369 0.11708 0.12117 0.12520 0.12732 0.13556 0.14284 0.14364 0.14850 0.15077 0.15400 0.16103 0.16436 0.16640 0.17039 0.17867 0.18523 0.18718 0.19084 0.19598 0.19851 0.20519 0.21095 0.21449 0.22091 0.22516 0.22857 0.23524 0.24002 0.25030 0.25159 0.25821 0.26060 0.27814 0.28236 0.28458 0.29556 0.29873 0.30355 0.30522 0.31008 0.31945 0.32687 0.33177 0.33646 0.34717 0.35131 0.35343 0.35717 0.36204 0.36720 0.37533 0.38003 0.38227 0.38673 0.39258 0.39569 0.39971 0.41463 0.41881 0.41981 0.42779 0.43310 0.44067 0.44600 0.45943 0.46805 0.47247 0.48930 0.49484 0.49826 0.50759 0.51922 0.53449 0.54052 0.54955 0.56998 0.59411 0.62581 0.63318 0.64480 0.65594 0.66908 0.70827 0.71560 0.73975 0.74430 0.78067 0.80080 0.80691 0.83701 0.84020 0.86286 0.87543 0.89378 0.90418 0.92314 0.93475 0.94441 0.95042 0.96907 0.97232 0.97731 0.99279 1.01118 1.01701 1.03853 1.05088 1.05324 1.05787 1.07023 1.07636 1.08239 1.11732 1.12182 1.12433 1.13444 1.13993 1.16210 1.17820 1.18626 1.19755 1.20496 1.22734 1.26852 1.27416 1.29260 1.30220 1.31740 1.33511 1.36933 1.38588 1.41141 1.47103 1.60297 1.68927 1.80119 22.27696 22.48712 22.49237 22.53711 22.57071 22.57972 22.62374 22.63459 22.64644 22.65093 22.66462 22.67773 22.68561 22.71339 22.77966 31.47735 31.55651 41.53343 41.57681</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="238">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|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="238">1.13236 0.85933 0.94374 0.90791 0.99627 1.19006 1.23678 0.20300 0.40780 0.44400 1.13252 0.85917 0.97362 0.85950 1.28306 1.05602 1.03865 0.44987 0.27290 0.34082 1.15933 0.83099 0.82528 0.80121 0.94758 0.91323 1.18943 0.12336 0.10647 0.45122 1.15903 0.83140 0.81219 0.75667 0.98478 1.03595 1.13386 0.22921 0.30265 0.43894 1.17444 0.81399 0.73488 0.47426 0.87110 0.80219 0.85954 0.00834 -0.01847 -0.00492 1.17434 0.81423 0.72997 0.63826 0.85334 0.87580 0.89542 0.12432 0.09433 0.15857 1.17436 0.81414 0.72605 0.54319 0.88535 0.85988 0.85459 0.11772 0.06203 0.02071 1.17445 0.81400 0.74740 0.64135 0.76570 0.84673 0.96235 0.03155 0.13013 0.19287 1.17425 0.81425 0.72470 0.70041 0.88725 0.89458 0.92686 0.17281 0.19010 0.24020 1.17425 0.81428 0.72360 0.70021 0.92298 0.91870 0.86438 0.23143 0.23180 0.14600 1.17426 0.81434 0.72568 0.68419 0.91296 0.91732 0.87082 0.22226 0.21990 0.15235 1.17427 0.81432 0.72499 0.69356 0.89270 0.90005 0.90567 0.18887 0.20204 0.20986 1.17461 0.81386 0.80327 0.22539 0.82630 0.85796 0.76697 0.08591 0.09794 0.15259 1.17428 0.81395 0.74690 0.46853 0.89326 0.87727 0.86170 -0.08617 -0.04796 0.07280 1.17442 0.81401 0.75596 0.55620 0.89951 0.89272 0.80852 0.05911 0.17214 0.20383 1.17441 0.81398 0.75506 0.55933 0.93628 0.86181 0.80283 0.15313 0.08362 0.18473 1.17431 0.81415 0.74366 0.54222 0.92407 0.87144 0.84124 0.19361 0.10741 0.19621 1.17431 0.81415 0.74386 0.53341 0.88836 0.89793 0.84977 0.05847 0.21525 0.22633 1.17447 0.81411 0.77296 0.30765 0.87191 0.84768 0.82667 -0.10595 -0.04905 0.03812 0.50184 0.23914 0.51532 0.30233 0.51691 0.28662 0.51615 0.29937 0.51108 0.24187 0.51249 0.27122 0.51027 0.27945 0.50862 0.25628 0.51158 0.27413 0.51199 0.26830 0.51035 0.28100 0.50936 0.25969 0.51028 0.29560 0.51185 0.28407 0.50778 0.24508 0.51001 0.28577 0.51096 0.27379 0.51148 0.27959 0.51079 0.22342 0.51339 0.23255 0.51463 0.26360 0.51482 0.26577 0.49463 0.19455 0.49452 0.19392</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.321254 -0.266145 -0.348099 -0.684682 0.284642 -0.358582 -0.058018 -0.306539 -0.725419 -0.727621 -0.694090 -0.706317 0.195199 0.225431 -0.336402 -0.325184 -0.408317 -0.401851 0.501436 0.259024 0.182351 0.196467 0.184479 0.247050 0.216290 0.210279 0.235096 0.214286 0.219711 0.208653 0.230946 0.194122 0.204083 0.247139 0.204225 0.215245 0.208934 0.265793 0.254056 0.221776 0.219418 0.310823 0.311563</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">-1.03180360e+00 -1.52084067e+00 9.74689849e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6226 -3.8656 2.4774</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2876</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.8998 -111.3469 -120.1640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.7311 0.3092 -0.8387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.9038 -5.5433 -14.3604 19.7311 0.3092 -0.8387</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-294.8853 -15.4848 -2.1925 -54.7661 -74.2816 3.0539 -26.5646 -1.0821 27.1985 16.8532</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6820.5089 -2090.5083 -754.0044 524.6581 82.1136 141.7101 12.8374 -13.3657 5.2365 -1505.1781 -1537.2684 -477.2766 -77.7243 -103.2227 -1.1246</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">-844.8504396</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.297E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.412E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.7979704,-4.1213427,-10.6766277,14.6696062,0.2298697,-0.6235565</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H24N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0318036 -1.5208407 0.9746898</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.03374044"
                        y3="1.04328639"
                        z3="0.04041768">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017757 -0.000033197 -0.000000864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000341 0.000007223 0.000000502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000041899 0.000023082 -0.000055006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000082 0.000005049 0.000000258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010812 0.000026268 0.000048804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000067112 -0.000032357 0.000037600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011928 0.000022157 -0.000016161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004527 0.000019243 -0.000002880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007913 -0.000012806 -0.000008452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009225 -0.000019078 -0.000032161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010711 -0.000017141 0.000020944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013708 -0.000006739 -0.000008923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018562 0.000005313 0.000012015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018476 0.000003809 -0.000007416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009547 0.000003093 0.000005272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008689 0.000011234 0.000003443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003006 -0.000008825 0.000008671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009937 0.000000714 0.000004749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011921 0.000012934 0.000000975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010360 -0.000011381 0.000018368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008653 0.000000406 -0.000021608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010959 -0.000007502 -0.000002211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000394 -0.000002477 -0.000002641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006162 -0.000010285 0.000009004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002660 -0.000001481 0.000001275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001588 0.000003523 0.000001979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001994 -0.000000211 0.000001093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000381 0.000002972 -0.000000882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001543 0.000002251 0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003789 0.000010255 0.000003656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003653 -0.000001763 -0.000001709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003501 0.000015021 -0.000009823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000384 -0.000008849 0.000000851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000012461 0.000000433 -0.000008600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000006472 -0.000002674 -0.000006457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000007417 0.000000108 -0.000001876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001130 -0.000001411 -0.000000584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000630 -0.000001137 0.000001476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000482 -0.000001107 -0.000003260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001714 0.000002250 0.000002846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000965 -0.000000780 -0.000002064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000001519 0.000001088 0.000001685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002592 0.000002774 0.000006950</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.40642427"
                        y3="2.41558205"
                        z3="-1.25355381"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.61102651"
                        y3="0.10424348"
                        z3="-0.06023338"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.44856168"
                        y3="-2.38390348"
                        z3="0.4941047"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.330398"
                        y3="1.44767741"
                        z3="0.52605253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.73200854"
                        y3="-0.69179504"
                        z3="0.47926011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.98126913"
                        y3="-1.95646114"
                        z3="-0.38367244"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.08836645"
                        y3="1.98934226"
                        z3="-0.21096828"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.50006012"
                        y3="2.41404756"
                        z3="0.20949886"/>
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                        x3="2.06689762"
                        y3="1.41420764"
                        z3="2.0622346"/>
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                        x3="4.44831863"
                        y3="-1.5823461"
                        z3="-1.80812069"/>
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                        id="a12"
                        x3="4.99426135"
                        y3="-2.89208814"
                        z3="0.31580863"/>
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                        id="a13"
                        x3="-1.26374772"
                        y3="1.37701799"
                        z3="-0.55643951"/>
                  <atom elementType="C"
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                        x3="-2.31803658"
                        y3="0.38254888"
                        z3="-0.26084214"/>
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                        x3="-3.6083849"
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                        x3="-2.09703495"
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                        z3="0.56567005"/>
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                        x3="-4.64619779"
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                        z3="-0.58234693"/>
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                        x3="-3.12855943"
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                        x3="-4.42374739"
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                        id="a24"
                        x3="1.26892232"
                        y3="2.03861338"
                        z3="-1.2993259"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.79832747"
                        y3="2.989592"
                        z3="0.1580542"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.24346341"
                        y3="3.44949497"
                        z3="0.49988627"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.73339681"
                        y3="2.39039598"
                        z3="-0.86948641"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.4107484"
                        y3="2.13073267"
                        z3="0.76619556"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.94177778"
                        y3="1.00254213"
                        z3="2.59722831"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.87885926"
                        y3="2.43051231"
                        z3="2.45673984"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.18728642"
                        y3="0.78737297"
                        z3="2.2923555"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.45787164"
                        y3="-1.12703665"
                        z3="-1.77679829"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.49918616"
                        y3="-2.47354145"
                        z3="-2.46126993"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.75536202"
                        y3="-0.84926793"
                        z3="-2.25607955"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.96851849"
                        y3="-2.38236365"
                        z3="0.44867595"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.17269744"
                        y3="-3.80299878"
                        z3="-0.28485023"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6364751"
                        y3="-3.20592642"
                        z3="1.31494225"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.77150997"
                        y3="1.45182228"
                        z3="-1.46101238"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.10824463"
                        y3="-0.9040996"
                        z3="1.00816831"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.63523885"
                        y3="-0.1739921"
                        z3="-1.02780324"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.94440689"
                        y3="-2.5401153"
                        z3="1.45984237"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.2954661"
                        y3="-3.19816313"
                        z3="1.0823254"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.37154613"
                        y3="-2.25005263"
                        z3="0.09076428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24N2O2/c1-11(2)9-17-15(3,4)10-19-14(18)12-5-7-13(16)8-6-12/h5-8,11,17H,9-10,16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,16,17,18,6,8,7,14,19,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s5;s5;s7;s7;s1s2;s13;s14;s14;s15;s16;s4s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050781</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.03374"
                        y3="1.04329"
                        z3="0.04042"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.40642"
                        y3="2.41558"
                        z3="-1.25355"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.61103"
                        y3="0.10424"
                        z3="-0.06023"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.44856"
                        y3="-2.3839"
                        z3="0.49411"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3304"
                        y3="1.44768"
                        z3="0.52605"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.73201"
                        y3="-0.6918"
                        z3="0.47926"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.98127"
                        y3="-1.95646"
                        z3="-0.38367"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.08837"
                        y3="1.98934"
                        z3="-0.21097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.50006"
                        y3="2.41405"
                        z3="0.2095"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0669"
                        y3="1.41421"
                        z3="2.06223"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.44832"
                        y3="-1.58235"
                        z3="-1.80812"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.99426"
                        y3="-2.89209"
                        z3="0.31581"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.26375"
                        y3="1.37702"
                        z3="-0.55644"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.31804"
                        y3="0.38255"
                        z3="-0.26084"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.60839"
                        y3="0.5738"
                        z3="-0.82695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.09703"
                        y3="-0.75302"
                        z3="0.56567"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.6462"
                        y3="-0.33555"
                        z3="-0.58235"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.12856"
                        y3="-1.66929"
                        z3="0.81889"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.42375"
                        y3="-1.47741"
                        z3="0.24727"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.74224"
                        y3="-0.44874"
                        z3="-0.09637"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.57656"
                        y3="-1.01411"
                        z3="1.5395"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.65071"
                        y3="-0.07275"
                        z3="0.46547"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.01324"
                        y3="-2.49852"
                        z3="-0.46853"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.26892"
                        y3="2.03861"
                        z3="-1.29933"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.79833"
                        y3="2.98959"
                        z3="0.15805"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.24346"
                        y3="3.4495"
                        z3="0.49989"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7334"
                        y3="2.3904"
                        z3="-0.86949"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41075"
                        y3="2.13073"
                        z3="0.7662"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.94178"
                        y3="1.00254"
                        z3="2.59723"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.87886"
                        y3="2.43051"
                        z3="2.45674"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.18729"
                        y3="0.78737"
                        z3="2.29236"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.45787"
                        y3="-1.12704"
                        z3="-1.7768"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.49919"
                        y3="-2.47354"
                        z3="-2.46127"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.75536"
                        y3="-0.84927"
                        z3="-2.25608"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.96852"
                        y3="-2.38236"
                        z3="0.44868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.1727"
                        y3="-3.8030"
                        z3="-0.28485"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.63647"
                        y3="-3.20593"
                        z3="1.31494"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.77151"
                        y3="1.45182"
                        z3="-1.46101"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.10825"
                        y3="-0.9041"
                        z3="1.00817"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.63524"
                        y3="-0.17399"
                        z3="-1.0278"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.94441"
                        y3="-2.54012"
                        z3="1.45984"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.29547"
                        y3="-3.19816"
                        z3="1.08232"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.37155"
                        y3="-2.25005"
                        z3="0.09076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 N 2 O 2"/>
               <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/C15H24N2O2/c1-11(2)9-17-15(3,4)10-19-14(18)12-5-7-13(16)8-6-12/h5-8,11,17H,9-10,16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,16,17,18,6,8,7,14,19,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s5;s5;s7;s7;s1s2;s13;s14;s14;s15;s16;s4s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/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-24429.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=000050781-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050781</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000216 0.000042 0.099958 0.026345</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">-7.410802e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1416.9605689027</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.03374"
                                 y3="1.043286"
                                 z3="0.040418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.406424"
                                 y3="2.415582"
                                 z3="-1.253554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.611027"
                                 y3="0.104243"
                                 z3="-0.060233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.448562"
                                 y3="-2.383903"
                                 z3="0.494105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.330398"
                                 y3="1.447677"
                                 z3="0.526053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.732009"
                                 y3="-0.691795"
                                 z3="0.47926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.981269"
                                 y3="-1.956461"
                                 z3="-0.383672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.088366"
                                 y3="1.989342"
                                 z3="-0.210968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.50006"
                                 y3="2.414048"
                                 z3="0.209499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.066898"
                                 y3="1.414208"
                                 z3="2.062235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.448319"
                                 y3="-1.582346"
                                 z3="-1.808121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.994261"
                                 y3="-2.892088"
                                 z3="0.315809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.263748"
                                 y3="1.377018"
                                 z3="-0.55644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.318037"
                                 y3="0.382549"
                                 z3="-0.260842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.608385"
                                 y3="0.573801"
                                 z3="-0.826948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.097035"
                                 y3="-0.753015"
                                 z3="0.56567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.646198"
                                 y3="-0.335545"
                                 z3="-0.582347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.128559"
                                 y3="-1.669285"
                                 z3="0.818892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.423747"
                                 y3="-1.47741"
                                 z3="0.247268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.742239"
                                 y3="-0.44874"
                                 z3="-0.096374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.57656"
                                 y3="-1.014111"
                                 z3="1.539502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.650705"
                                 y3="-0.072751"
                                 z3="0.465468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.013245"
                                 y3="-2.498524"
                                 z3="-0.46853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.268922"
                                 y3="2.038613"
                                 z3="-1.299326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.798327"
                                 y3="2.989592"
                                 z3="0.158054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.243463"
                                 y3="3.449495"
                                 z3="0.499886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.733397"
                                 y3="2.390396"
                                 z3="-0.869486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.410748"
                                 y3="2.130733"
                                 z3="0.766196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.941778"
                                 y3="1.002542"
                                 z3="2.597228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.878859"
                                 y3="2.430512"
                                 z3="2.45674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.187286"
                                 y3="0.787373"
                                 z3="2.292355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.457872"
                                 y3="-1.127037"
                                 z3="-1.776798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.499186"
                                 y3="-2.473541"
                                 z3="-2.46127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.755362"
                                 y3="-0.849268"
                                 z3="-2.25608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.968518"
                                 y3="-2.382364"
                                 z3="0.448676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.172697"
                                 y3="-3.802999"
                                 z3="-0.28485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.636475"
                                 y3="-3.205926"
                                 z3="1.314942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.77151"
                                 y3="1.451822"
                                 z3="-1.461012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.108245"
                                 y3="-0.9041"
                                 z3="1.008168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.635239"
                                 y3="-0.173992"
                                 z3="-1.027803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.944407"
                                 y3="-2.540115"
                                 z3="1.459842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.295466"
                                 y3="-3.198163"
                                 z3="1.082325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.371546"
                                 y3="-2.250053"
                                 z3="0.090764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O2/c1-11(2)9-17-15(3,4)10-19-14(18)12-5-7-13(16)8-6-12/h5-8,11,17H,9-10,16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,16,17,18,6,8,7,14,19,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s5;s5;s7;s7;s1s2;s13;s14;s14;s15;s16;s4s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.332771 0.000000 2.808331 4.786044 0.000000 6.424310 6.513697 8.453114 0.000000 2.447146 4.250609 1.492414 8.671462 0.000000 4.169407 6.249954 1.476933 9.335220 2.558133 0.000000 5.029775 6.992760 2.495732 9.480238 3.891161 1.551181 0.000000 1.489073 2.737269 2.427924 7.896444 1.542480 3.828023 4.895720 0.000000 3.794116 5.119972 2.489645 10.157715 1.549900 3.126153 4.436751 2.484640 0.000000 2.939049 4.905219 2.552833 8.565443 1.558976 3.116673 4.583523 2.540818 2.546814 0.000000 5.513610 7.111188 3.045544 10.192693 4.372070 2.557009 1.545041 5.157241 4.576150 5.443359 0.000000 6.390916 8.461857 3.846974 10.456701 5.096462 2.541906 1.546229 6.273904 5.513530 5.492144 2.554321 0.000000 1.407315 1.258944 4.108535 5.723709 3.754287 5.505475 6.217084 2.454940 4.935176 4.236985 6.553797 7.625533 0.000000 2.396945 2.439209 4.940989 4.245396 4.833389 6.189105 6.720663 3.766677 6.180490 5.068398 7.213769 8.032775 1.479146 0.000000 3.708211 2.902203 6.284061 3.725513 6.153325 7.562361 8.012588 4.943952 7.415573 6.423589 8.397747 9.344720 2.493121 1.421988 0.000000 2.785637 3.718404 4.826230 3.727955 4.944368 5.830006 6.268597 4.274397 6.440855 4.926957 7.011728 7.411109 2.547654 1.421784 2.446222 0.000000 4.854254 4.302947 7.289261 2.449144 7.285693 8.452708 8.780662 6.199052 8.634165 7.424359 9.261062 10.014042 3.791373 2.457511 1.401355 2.826740 0.000000 4.188313 4.893559 6.071335 2.449200 6.292966 6.938172 7.216529 5.677026 7.809197 6.168193 8.019840 8.229735 3.827404 2.456175 2.823200 1.402752 2.458772 0.000000 5.066444 5.148989 7.216940 1.390289 7.365618 8.196790 8.442267 6.527767 8.827887 7.333760 9.107645 9.523911 4.333509 2.855107 2.454836 2.457584 1.428846 1.428664 0.000000 2.323565 4.411064 1.030480 7.470016 2.080804 2.085573 2.714594 2.526841 3.373284 2.869769 3.396765 4.088458 3.546972 4.147762 5.496226 3.907801 6.407894 5.104127 6.260642 0.000000 4.417511 6.662889 2.177641 9.188145 2.939456 1.119002 2.179544 4.275042 3.677912 2.906727 3.505629 2.652187 5.791291 6.319665 7.729488 5.762482 8.519181 6.775482 8.117230 2.521997 0.000000 4.834277 6.770203 2.113758 10.360378 2.774743 1.107884 2.171991 4.171337 2.752031 3.381829 2.736612 2.844132 6.174697 7.021267 8.384565 6.782683 9.359454 7.949263 9.185116 2.986002 1.787035 0.000000 4.699741 6.655687 2.665123 8.517158 4.126497 2.163145 1.112701 4.890035 4.982979 4.754978 2.166408 2.166681 5.772367 6.063521 7.308463 5.498303 7.959805 6.329838 7.540815 2.440404 2.559882 3.072133 0.000000 2.117196 2.702162 2.660523 8.240123 2.192703 4.084764 4.914862 1.104333 2.719463 3.510946 4.845491 6.387380 2.721030 4.085006 5.114385 4.754058 6.413995 6.129698 6.867376 2.803221 4.764794 4.359910 4.931379 0.000000 2.119972 2.680122 3.414494 8.246878 2.204579 4.718291 5.906609 1.104898 2.762835 2.777951 6.171783 7.226680 2.713494 4.084590 5.121073 4.749356 6.422428 6.128807 6.872563 3.574609 5.065236 4.930848 5.951293 1.802714 0.000000 4.091578 5.075921 3.450278 10.468040 2.200374 4.170058 5.527151 2.698482 1.105585 2.822700 5.665510 6.581402 5.072074 6.396495 7.548372 6.796053 8.817285 8.179629 9.117254 4.219649 4.595164 3.793116 6.030735 3.021020 2.511384 0.000000 4.102920 5.154212 2.672284 10.438471 2.191952 3.364375 4.380938 2.755119 1.104180 3.510719 4.144252 5.558717 5.108463 6.404822 7.563305 6.777510 8.816508 8.149728 9.096486 3.552901 4.173546 2.947991 4.957915 2.526292 3.166940 1.799140 0.000000 4.632793 6.164416 2.833486 10.847210 2.202746 2.917136 4.267529 3.465987 1.104324 2.772500 4.518349 5.076620 5.875147 7.027624 8.322778 7.120917 9.483110 8.442989 9.557002 3.810334 3.344236 2.236819 4.990750 3.761109 3.762587 1.781182 1.789325 0.000000 3.923346 5.977630 2.824613 9.289184 2.204926 2.825072 4.326893 3.506405 2.829360 1.105035 5.325262 4.958397 5.269943 6.018190 7.403610 5.709540 8.335320 6.866595 8.119325 3.286427 2.364027 2.936169 4.654186 4.365206 3.806878 3.236887 3.817186 2.604490 0.000000 3.379503 4.955763 3.504676 8.984521 2.213008 4.134416 5.633258 2.817122 2.771039 1.106285 6.394857 6.528352 4.479406 5.403086 6.658816 5.433114 7.711257 6.675711 7.737988 3.850604 3.948283 4.232567 5.842896 3.825394 2.600784 2.594176 3.808504 3.059129 1.785674 0.000000 2.574416 4.685282 2.833439 7.571339 2.205114 3.457003 4.743004 2.778694 3.511878 1.104353 5.750114 5.651392 3.804061 4.355455 5.724869 4.017586 6.599575 5.180037 6.387121 2.746266 3.085573 4.009065 4.664090 3.804266 3.091326 3.811522 4.364585 3.811100 1.793736 1.790308 0.000000 6.178218 7.742254 3.545021 11.211022 4.659761 2.873645 2.192966 5.590727 4.507514 5.717937 1.107919 2.776571 7.275970 8.064846 9.273192 7.918565 10.205166 8.986570 10.092869 4.133986 3.814437 2.605915 3.093338 5.272250 6.511655 5.570596 4.021115 4.263373 5.477037 6.586982 6.201683 0.000000 6.258908 7.761336 3.996885 10.377859 5.385507 3.522768 2.202731 6.051023 5.658603 6.441484 1.106083 2.851745 7.187948 7.711917 8.814194 7.458734 9.578070 8.341989 9.378016 4.158522 4.357448 3.788475 2.485892 5.669590 7.099510 6.740003 5.174755 5.623495 6.332225 7.423117 6.648247 1.789037 0.000000 4.817983 6.189373 2.653381 9.727838 3.879013 2.739969 2.186966 4.399211 4.097986 5.159659 1.103748 3.510356 5.747747 6.510340 7.634940 6.497853 8.582045 7.583947 8.576662 2.979499 3.803365 2.968407 2.542856 3.929074 5.413774 5.131935 3.523996 4.294658 5.257920 6.040604 5.473744 1.790365 1.798232 0.000000 6.923067 8.961453 4.208913 11.417170 5.283097 2.803735 2.196214 6.585046 5.399635 5.678043 2.836224 1.107542 8.212727 8.764425 10.103623 8.229314 10.859313 9.132489 10.433536 4.679467 2.963694 2.659178 3.096514 6.684815 7.461451 6.437323 5.432546 4.784925 5.023447 6.627323 6.025493 2.605636 3.261140 3.816300 0.000000 7.120342 9.104613 4.677515 10.743917 6.025432 3.512696 2.199766 7.087907 6.457071 6.509535 2.788616 1.105617 8.266448 8.580821 9.826375 7.929363 10.417410 8.641865 9.888541 4.801523 3.695106 3.840599 2.529551 7.098806 8.091389 7.545623 6.385258 6.074079 6.031301 7.564545 6.602803 3.077013 2.637779 3.823495 1.785944 0.000000 6.441360 8.643793 4.117131 10.151722 5.253224 2.799514 2.208109 6.473661 5.839311 5.339177 3.524902 1.106694 7.701823 7.982824 9.319428 7.205438 9.899839 7.931146 9.285220 4.239161 2.444974 3.246320 2.513178 6.758698 7.379310 6.848316 6.075039 5.369544 4.714601 6.377898 5.366440 3.815145 3.849028 4.368340 1.789695 1.789795 0.000000 4.048718 2.562324 6.671951 4.620365 6.417299 8.041303 8.537133 5.046774 7.522780 6.819215 8.768823 9.943108 2.666968 2.167103 1.095248 3.431124 2.175273 3.918247 3.453119 5.989641 8.311320 8.773218 7.913479 5.077048 5.086209 7.552858 7.586465 8.507098 7.857442 6.945019 6.254511 9.588103 9.209419 7.910812 10.640302 10.440083 10.004736 0.000000 2.425575 4.027975 3.998902 4.614372 4.193752 4.873692 5.380319 3.831892 5.734497 4.070275 6.266331 6.455388 2.770502 2.174730 3.435483 1.093772 3.920472 2.168641 3.449668 3.090732 4.716123 5.843900 4.659346 4.431141 4.417980 6.176528 6.149861 6.303019 4.750061 4.705400 3.127248 7.135799 6.778158 5.857729 7.251129 7.037453 6.196315 4.328995 0.000000 5.830922 4.963843 8.307497 2.689751 8.276210 9.501826 9.801496 7.110140 9.575101 8.449475 10.211293 11.053489 4.662376 3.449898 2.169718 3.923431 1.096692 3.453929 2.189159 7.441117 9.599692 10.394265 8.972876 7.255121 7.266725 9.710553 9.714550 10.461933 9.385643 8.682577 7.648171 11.159140 10.490440 9.494633 11.903952 11.425111 10.963083 2.510862 5.017162 0.000000 4.829856 5.855497 6.337673 2.688465 6.678175 6.996596 7.190562 6.290536 8.224247 6.411921 8.139367 8.028396 4.715288 3.448921 3.920044 2.170555 3.453514 1.096847 2.188178 5.362864 6.697615 8.047508 6.262106 6.806607 6.802968 8.665257 8.621414 8.740496 6.963565 6.997488 5.369929 9.114325 8.413479 7.845632 8.971487 8.397988 7.611444 5.015082 2.500409 4.362051 0.000000 6.838218 7.217694 8.644302 1.016101 8.946903 9.388337 9.473583 8.326832 10.469958 8.742917 10.291107 10.322776 6.314474 4.846718 4.551843 4.059020 3.374502 2.665024 2.101953 7.647088 9.148330 10.443899 8.481116 8.728532 8.733665 10.837154 10.796385 11.077349 9.369794 9.221819 7.705501 11.318057 10.441137 9.928733 11.311250 10.574376 9.934668 5.514831 4.775044 3.703201 2.470430 0.000000 7.142577 6.944622 9.287202 1.016120 9.465015 10.230392 10.367838 8.585674 10.918633 9.408552 11.005502 11.386150 6.297945 4.846148 4.056033 4.553911 2.663690 3.374082 2.101283 8.313438 10.128732 11.241489 9.404725 8.871401 8.880624 11.184839 11.160901 11.657845 10.178396 9.776232 8.438537 12.028470 11.168511 10.489239 12.345962 11.654281 11.117051 4.782476 5.509588 2.470500 3.701863 1.743575 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.234454"
                                 y3="-1.097876"
                                 z3="0.071963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.571448"
                                 y3="-2.552526"
                                 z3="-1.168305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.382548"
                                 y3="-0.089138"
                                 z3="-0.071105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.742366"
                                 y3="2.189902"
                                 z3="0.425765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.141432"
                                 y3="-1.418591"
                                 z3="0.562706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.482128"
                                 y3="0.756396"
                                 z3="0.436171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.693359"
                                 y3="1.996608"
                                 z3="-0.471253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.913157"
                                 y3="-2.020308"
                                 z3="-0.150402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.336977"
                                 y3="-2.362262"
                                 z3="0.275746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.881238"
                                 y3="-1.338832"
                                 z3="2.097745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.166912"
                                 y3="1.586159"
                                 z3="-1.883496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.681494"
                                 y3="2.984156"
                                 z3="0.191442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.456185"
                                 y3="-1.486631"
                                 z3="-0.508365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.537251"
                                 y3="-0.512388"
                                 z3="-0.243753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.823225"
                                 y3="-0.759422"
                                 z3="-0.798094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.346075"
                                 y3="0.657131"
                                 z3="0.541835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.885563"
                                 y3="0.128463"
                                 z3="-0.581539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.402298"
                                 y3="1.552411"
                                 z3="0.766741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.693108"
                                 y3="1.304425"
                                 z3="0.206924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.498443"
                                 y3="0.437665"
                                 z3="-0.123313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.320527"
                                 y3="1.1111"
                                 z3="1.485092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.417846"
                                 y3="0.163251"
                                 z3="0.440597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.710234"
                                 y3="2.508016"
                                 z3="-0.571402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.092093"
                                 y3="-2.102521"
                                 z3="-1.237037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.652388"
                                 y3="-3.014782"
                                 z3="0.254343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.110414"
                                 y3="-3.39371"
                                 z3="0.60301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.566645"
                                 y3="-2.369818"
                                 z3="-0.804258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.240826"
                                 y3="-2.034232"
                                 z3="0.81887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.745622"
                                 y3="-0.884342"
                                 z3="2.614834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.722948"
                                 y3="-2.345593"
                                 z3="2.528143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.984952"
                                 y3="-0.729245"
                                 z3="2.309098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.188963"
                                 y3="1.16071"
                                 z3="-1.840027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.190909"
                                 y3="2.455047"
                                 z3="-2.567511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.493661"
                                 y3="0.818725"
                                 z3="-2.303064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.670068"
                                 y3="2.506907"
                                 z3="0.33842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.832595"
                                 y3="3.878153"
                                 z3="-0.441272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.31771"
                                 y3="3.322581"
                                 z3="1.180331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.963278"
                                 y3="-1.663305"
                                 z3="-1.400547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.360741"
                                 y3="0.851261"
                                 z3="0.975155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.870862"
                                 y3="-0.076236"
                                 z3="-1.017449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.241006"
                                 y3="2.44994"
                                 z3="1.376249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.610667"
                                 y3="3.028204"
                                 z3="0.984663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.662301"
                                 y3="2.016204"
                                 z3="0.030736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O2/c1-11(2)9-17-15(3,4)10-19-14(18)12-5-7-13(16)8-6-12/h5-8,11,17H,9-10,16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,16,17,18,6,8,7,14,19,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s5;s5;s7;s7;s1s2;s13;s14;s14;s15;s16;s4s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5296916 0.1576999 0.1348464</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= 13203 NPrTT= 66174 LenC2= 11265 LenP2D= 35067.</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= 238 RedAO= T EigKep= 5.97D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 229 229 229 229 229 MxSgAt= 43 MxSgA2= 43.</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">-844.398394494448</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.553261911917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154867417469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.652965028566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099703116649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.756868751548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.896096277018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.765952299115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.009083547567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.837545069232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071592770117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.849699619146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012154549915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850341111393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000641492247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850448009502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106898109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850456070658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008061155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850442582591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013488067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850441470238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001112353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850443130996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001660758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850443129481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850443202900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850443208273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850443208403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.850443208455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-844.850443208</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">8.405062789040e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.802110286684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.699792995669e+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=411477601.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      192300 IEndB=      192300 NGot=  4160749568 MDV=  3756097808</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3756097808 LenY=  3756040723</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=  28441 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 4160748896 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=411297851.</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= 28441 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.28D+02 1.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.30D+02 3.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.61D-01 7.87D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 9.42D-05 1.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 9.42D-09 1.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 9.22D-13 1.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.94D-16 2.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 590 with 132 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 195.32 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">248.911 32.372 196.775 -5.297 22.135 140.263</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">400.846 80.074 370.873 -13.272 76.546 241.659</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">PT2398.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T12:02:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.79106 -18.74149 -14.02411 -13.96455 -10.01263 -9.96530 -9.93953 -9.93641 -9.91238 -9.91098 -9.90995 -9.90871 -9.90792 -9.90546 -9.89355 -9.87935 -9.87573 -9.87472 -9.86458 -0.98928 -0.91223 -0.85588 -0.81507 -0.77158 -0.72363 -0.69106 -0.68193 -0.67969 -0.62891 -0.61312 -0.60081 -0.58750 -0.57041 -0.56281 -0.51131 -0.49705 -0.48662 -0.48451 -0.48328 -0.45696 -0.42897 -0.41946 -0.40012 -0.39927 -0.39535 -0.39156 -0.38222 -0.37890 -0.37506 -0.36824 -0.35762 -0.34793 -0.34409 -0.34116 -0.33747 -0.32868 -0.32417 -0.32366 -0.31250 -0.30522 -0.29938 -0.28932 -0.28661 -0.27746 -0.27509 -0.27175 -0.26741 -0.24286 -0.23069 -0.21399 -0.18610 -0.15739</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.06626 -0.04002 0.02106 0.04655 0.05581 0.07695 0.09155 0.09387 0.09846 0.10309 0.11369 0.11708 0.12117 0.12520 0.12732 0.13556 0.14285 0.14363 0.14850 0.15077 0.15400 0.16103 0.16436 0.16640 0.17039 0.17866 0.18523 0.18718 0.19084 0.19598 0.19851 0.20518 0.21095 0.21448 0.22092 0.22517 0.22857 0.23525 0.24001 0.25029 0.25158 0.25821 0.26061 0.27816 0.28236 0.28458 0.29556 0.29873 0.30356 0.30522 0.31008 0.31945 0.32686 0.33176 0.33646 0.34716 0.35132 0.35343 0.35718 0.36204 0.36720 0.37533 0.38003 0.38228 0.38673 0.39259 0.39570 0.39972 0.41462 0.41881 0.41981 0.42780 0.43311 0.44067 0.44600 0.45944 0.46806 0.47248 0.48929 0.49483 0.49826 0.50759 0.51921 0.53447 0.54049 0.54954 0.56998 0.59411 0.62580 0.63318 0.64479 0.65592 0.66907 0.70827 0.71559 0.73974 0.74429 0.78067 0.80081 0.80690 0.83702 0.84020 0.86286 0.87543 0.89379 0.90419 0.92314 0.93475 0.94443 0.95042 0.96908 0.97231 0.97731 0.99279 1.01119 1.01702 1.03853 1.05087 1.05323 1.05786 1.07023 1.07636 1.08240 1.11732 1.12183 1.12434 1.13445 1.13994 1.16210 1.17819 1.18627 1.19757 1.20498 1.22735 1.26852 1.27415 1.29261 1.30219 1.31740 1.33510 1.36932 1.38589 1.41141 1.47102 1.60297 1.68926 1.80119 22.27697 22.48712 22.49237 22.53711 22.57072 22.57973 22.62374 22.63459 22.64644 22.65093 22.66462 22.67774 22.68561 22.71340 22.77967 31.47735 31.55650 41.53343 41.57681</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.321255 -0.266139 -0.347995 -0.684689 0.284475 -0.358698 -0.058029 -0.306518 -0.725421 -0.727624 -0.694042 -0.706255 0.195168 0.225527 -0.336445 -0.325210 -0.408280 -0.401907 0.501447 0.259017 0.182387 0.196501 0.184488 0.247032 0.216294 0.210285 0.235114 0.214309 0.219737 0.208656 0.230961 0.194111 0.204079 0.247125 0.204199 0.215232 0.208918 0.265795 0.254068 0.221773 0.219424 0.310824 0.311562</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">-0.321255 -0.266139 -0.088978 -0.062303 0.284475 0.020190 0.126459 0.156807 -0.065713 -0.068270 -0.048727 -0.077906 0.195168 0.225527 -0.070650 -0.071141 -0.186507 -0.182484 0.501447</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">1.07161027e+00 1.52450376e+00 9.24792210e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.48910529e+02 3.23720403e+01 1.96774820e+02 -5.29677186e+00 2.21354917e+01 1.40263018e+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">-7.9958 -1.3417 -0.0007 -0.0003 0.0003 8.1042 16.7425 20.1335 31.1465</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">16.6847 18.7087 31.1061 48.4124 62.3810 69.2508 97.5713 113.5831 137.3328 166.5041 179.0852 192.5438 217.6158 223.8659 232.0999 243.6762 255.2479 263.7275 290.3797 311.8970 353.2994 364.5013 369.7132 380.3999 411.2028 415.3026 416.2961 424.4132 438.7571 468.6303 508.2843 511.8430 552.4273 607.4375 633.7316 672.5234 678.7458 747.2784 754.7091 800.1656 824.8545 825.1995 830.3365 843.7874 881.3976 901.7449 914.5718 918.2402 922.2832 938.7789 949.3684 966.2136 971.4973 984.7001 985.6127 997.5452 1013.9917 1017.9772 1054.2019 1107.7327 1129.0101 1130.9050 1138.1671 1161.8218 1179.6991 1181.7543 1212.0036 1241.5129 1250.9178 1254.4324 1269.8720 1300.8462 1308.7106 1325.3388 1334.5685 1349.4820 1362.4979 1367.8858 1371.8247 1389.0206 1391.5526 1391.7471 1448.0176 1450.6585 1453.0007 1460.8640 1463.3783 1468.1108 1473.0246 1477.3850 1480.5467 1484.5678 1490.3353 1494.6374 1517.2119 1570.3452 1613.7101 1632.0206 1647.2252 2858.3963 2944.6951 2965.7449 2969.6280 2978.5106 2985.2522 3006.4130 3010.8537 3056.1164 3062.9652 3069.0861 3070.6737 3078.3537 3084.1367 3086.8424 3087.4526 3093.2153 3123.3285 3126.4323 3158.4613 3171.0119 3426.3469 3560.7217 3700.4066</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.2810 3.8815 2.6684 3.7004 3.6710 3.9672 5.4781 3.2744 2.3783 2.1197 3.5416 1.0567 3.2962 1.3689 1.3810 1.2498 1.7445 3.9847 4.8064 2.3402 4.2823 2.3499 2.6600 2.3508 1.2761 1.3852 1.6069 2.1300 3.0691 2.6501 2.8869 3.3495 3.8340 5.9212 6.8799 1.9383 2.4933 3.8368 4.4187 4.4753 1.4358 2.1717 5.5376 1.8259 1.9429 2.9986 1.3971 1.2549 1.4101 2.2624 1.5556 1.7055 1.3621 1.3521 1.5184 3.2387 1.4492 1.4764 4.5371 2.7003 1.8170 1.2537 2.2783 1.8873 1.1515 1.7556 2.1392 1.3853 2.6643 2.5941 1.6502 1.3618 1.3196 2.8867 1.4303 1.4800 1.4569 1.2189 1.2339 1.2219 1.2202 4.7591 3.9064 1.0994 1.1632 1.0593 1.0541 1.0524 1.0719 1.0479 1.0695 1.0912 1.0567 1.0714 3.1895 7.2780 10.3277 3.3041 1.4262 1.0704 1.0823 1.0355 1.0366 1.0350 1.0361 1.0864 1.0577 1.0991 1.0987 1.0990 1.0990 1.1013 1.1035 1.1009 1.0991 1.1004 1.0895 1.0891 1.0953 1.0948 1.0735 1.0451 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0007 0.0008 0.0015 0.0051 0.0084 0.0112 0.0307 0.0249 0.0264 0.0346 0.0669 0.0231 0.0920 0.0404 0.0438 0.0437 0.0670 0.1633 0.2388 0.1341 0.3149 0.1839 0.2142 0.2004 0.1271 0.1408 0.1641 0.2261 0.3481 0.3429 0.4394 0.5170 0.6894 1.2873 1.6280 0.5165 0.6768 1.2624 1.4829 1.6882 0.5756 0.8713 2.2495 0.7660 0.8893 1.4366 0.6885 0.6234 0.7067 1.1748 0.8261 0.9381 0.7574 0.7724 0.8690 1.8988 0.8779 0.9014 2.9708 1.9522 1.3646 0.9447 1.7389 1.5009 0.9442 1.4446 1.8514 1.2580 2.4564 2.4051 1.5678 1.3578 1.3316 2.9875 1.5009 1.5879 1.5935 1.3437 1.3681 1.3890 1.3922 5.4312 4.8259 1.3632 1.4469 1.3319 1.3300 1.3364 1.3703 1.3475 1.3813 1.4170 1.3828 1.4101 4.3258 10.5743 15.8454 5.1851 2.2801 5.1528 5.5295 5.3664 5.3860 5.4101 5.4400 5.7856 5.6494 6.0480 6.0731 6.0991 6.1056 6.1487 6.1845 6.1804 6.1729 6.2034 6.2620 6.2720 6.4380 6.4860 7.4251 7.8069 8.9066</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">1.2396 0.2050 0.0983 1.2498 1.0900 1.1745 0.5896 1.3765 3.4413 0.4597 0.8679 0.0923 1.8627 1.3351 1.6482 2.2231 0.1340 4.2421 6.7254 6.0333 0.3867 1.1884 2.2817 3.4114 9.9923 255.2233 48.1780 1.8992 7.4975 0.6915 3.5976 3.2642 6.5949 11.2623 2.5384 24.7052 85.6175 4.2456 13.9910 10.5641 1.7108 1.3206 4.1210 70.6701 0.9775 11.1463 3.9510 6.3604 8.7534 37.2834 11.7294 7.1277 0.1184 0.3384 3.1224 44.9619 15.9275 13.5343 429.8894 8.5982 18.4071 20.1267 1.9188 32.2588 194.0705 10.5558 11.7672 58.0284 234.2877 114.6660 24.5852 1.2567 1.9147 100.3981 1.4534 36.2990 10.5255 26.9973 28.8585 12.2663 18.1702 11.0374 6.0901 10.9755 42.7387 2.0528 4.5139 0.7297 23.6809 16.9281 1.9167 5.0231 19.4806 10.6813 69.0277 27.4109 361.0957 94.0033 313.5335 96.2364 21.3746 36.9047 41.0787 25.2518 19.5755 31.1546 34.8659 16.5712 72.4870 62.0901 13.4813 25.5421 40.4587 46.7910 18.5815 43.5890 14.7647 21.4697 10.4474 4.8574 3.2935 111.1295 23.2558</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">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 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15867">-0.02 0.00 -0.06 0.07 -0.12 0.17 -0.01 -0.01 -0.01 -0.06 0.08 -0.08 -0.01 -0.03 -0.06 -0.01 -0.02 0.01 0.04 0.04 0.08 -0.01 -0.01 -0.07 -0.01 -0.01 -0.09 -0.01 -0.08 -0.05 0.07 0.14 0.04 0.03 0.01 0.12 0.02 -0.05 0.06 0.00 -0.02 0.02 0.04 -0.08 0.14 -0.06 0.07 -0.13 0.02 -0.05 0.11 -0.08 0.10 -0.16 -0.04 0.04 -0.05 0.00 0.00 0.01 -0.03 -0.09 0.04 -0.02 -0.01 -0.06 0.05 0.03 0.15 -0.01 0.01 -0.07 0.00 -0.01 -0.09 -0.02 -0.03 -0.12 -0.01 0.02 -0.09 -0.01 -0.03 -0.08 -0.01 -0.09 -0.04 -0.02 -0.09 -0.08 -0.01 -0.09 -0.03 0.07 0.15 -0.01 0.10 0.19 0.10 0.08 0.16 0.01 0.02 0.02 0.05 0.07 0.06 0.18 0.00 -0.07 0.16 0.09 -0.16 0.26 -0.09 0.12 -0.22 0.05 -0.10 0.20 -0.12 0.18 -0.28 -0.10 0.14 -0.19 -0.03 0.03 0.00 0.00 -0.08 0.09 -0.03 0.01 -0.03 0.04 -0.04 0.03 -0.10 0.08 -0.07 -0.02 -0.05 0.03 0.03 -0.02 -0.02 0.15 0.02 0.01 -0.01 -0.07 0.07 -0.03 -0.02 -0.01 -0.07 -0.06 0.04 0.25 0.10 -0.05 0.12 0.03 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                        z3="-1.253554"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.611027"
                        y3="0.104243"
                        z3="-0.060233"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.448562"
                        y3="-2.383903"
                        z3="0.494105"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.330398"
                        y3="1.447677"
                        z3="0.526053"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.732009"
                        y3="-0.691795"
                        z3="0.47926"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.981269"
                        y3="-1.956461"
                        z3="-0.383672"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.088366"
                        y3="1.989342"
                        z3="-0.210968"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.50006"
                        y3="2.414048"
                        z3="0.209499"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.066898"
                        y3="1.414208"
                        z3="2.062235"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.448319"
                        y3="-1.582346"
                        z3="-1.808121"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.994261"
                        y3="-2.892088"
                        z3="0.315809"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.263748"
                        y3="1.377018"
                        z3="-0.55644"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.318037"
                        y3="0.382549"
                        z3="-0.260842"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.608385"
                        y3="0.573801"
                        z3="-0.826948"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.097035"
                        y3="-0.753015"
                        z3="0.56567"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.646198"
                        y3="-0.335545"
                        z3="-0.582347"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.128559"
                        y3="-1.669285"
                        z3="0.818892"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.423747"
                        y3="-1.47741"
                        z3="0.247268"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.742239"
                        y3="-0.44874"
                        z3="-0.096374"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.57656"
                        y3="-1.014111"
                        z3="1.539502"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.650705"
                        y3="-0.072751"
                        z3="0.465468"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.013245"
                        y3="-2.498524"
                        z3="-0.46853"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.268922"
                        y3="2.038613"
                        z3="-1.299326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.798327"
                        y3="2.989592"
                        z3="0.158054"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.243463"
                        y3="3.449495"
                        z3="0.499886"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.733397"
                        y3="2.390396"
                        z3="-0.869486"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.410748"
                        y3="2.130733"
                        z3="0.766196"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.941778"
                        y3="1.002542"
                        z3="2.597228"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.878859"
                        y3="2.430512"
                        z3="2.45674"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.187286"
                        y3="0.787373"
                        z3="2.292355"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.457872"
                        y3="-1.127037"
                        z3="-1.776798"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.499186"
                        y3="-2.473541"
                        z3="-2.46127"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.755362"
                        y3="-0.849268"
                        z3="-2.25608"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.968518"
                        y3="-2.382364"
                        z3="0.448676"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.172697"
                        y3="-3.802999"
                        z3="-0.28485"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.636475"
                        y3="-3.205926"
                        z3="1.314942"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.77151"
                        y3="1.451822"
                        z3="-1.461012"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.108245"
                        y3="-0.9041"
                        z3="1.008168"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.635239"
                        y3="-0.173992"
                        z3="-1.027803"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.944407"
                        y3="-2.540115"
                        z3="1.459842"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.295466"
                        y3="-3.198163"
                        z3="1.082325"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.371546"
                        y3="-2.250053"
                        z3="0.090764"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24N2O2/c1-11(2)9-17-15(3,4)10-19-14(18)12-5-7-13(16)8-6-12/h5-8,11,17H,9-10,16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,16,17,18,6,8,7,14,19,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s5;s5;s7;s7;s1s2;s13;s14;s14;s15;s16;s4s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
