<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176171</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.7046"
                        y3="0.8434"
                        z3="-1.2257"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.6420"
                        y3="-0.4149"
                        z3="-0.6757"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7820"
                        y3="-0.7904"
                        z3="-0.4412"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3974"
                        y3="-0.4149"
                        z3="0.6266"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4560"
                        y3="0.2371"
                        z3="0.4754"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2844"
                        y3="-1.3928"
                        z3="-1.6231"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8255"
                        y3="-2.1882"
                        z3="0.1615"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.8323"
                        y3="-0.0218"
                        z3="0.4577"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9551"
                        y3="0.2929"
                        z3="0.3056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.7920"
                        y3="-0.9984"
                        z3="0.2067"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1981"
                        y3="1.3180"
                        z3="0.5519"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5013"
                        y3="1.1630"
                        z3="-0.6247"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7578"
                        y3="-0.5273"
                        z3="1.0825"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.1287"
                        y3="-0.6322"
                        z3="0.0491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.5348"
                        y3="1.6840"
                        z3="0.3941"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.8864"
                        y3="1.2145"
                        z3="-0.7818"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.1429"
                        y3="-0.4758"
                        z3="0.9252"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.5001"
                        y3="0.7088"
                        z3="0.1427"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.7071"
                        y3="0.3951"
                        z3="-0.0070"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.2505"
                        y3="-0.7873"
                        z3="-1.4341"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3575"
                        y3="-1.4135"
                        z3="1.0697"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.9120"
                        y3="0.2879"
                        z3="1.3103"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.0728"
                        y3="1.2524"
                        z3="0.3125"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.2397"
                        y3="0.0269"
                        z3="1.5316"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.5800"
                        y3="-1.5813"
                        z3="-2.4390"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.1754"
                        y3="-0.9198"
                        z3="-2.0469"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.5463"
                        y3="-2.3177"
                        z3="-1.1074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.5145"
                        y3="-2.2236"
                        z3="1.2100"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.2656"
                        y3="-2.9433"
                        z3="-0.3929"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.8620"
                        y3="-2.5469"
                        z3="0.1531"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.5253"
                        y3="-2.0496"
                        z3="0.1470"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.4567"
                        y3="2.0875"
                        z3="0.7494"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.8702"
                        y3="1.8029"
                        z3="-1.2346"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.3300"
                        y3="-1.2067"
                        z3="1.8140"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.8809"
                        y3="-1.3918"
                        z3="-0.1428"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.8243"
                        y3="2.7282"
                        z3="0.4677"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.3258"
                        y3="1.8920"
                        z3="-1.5081"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.7822"
                        y3="-1.1133"
                        z3="1.5290"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.5410"
                        y3="0.9939"
                        z3="0.0209"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.7856"
                        y3="0.4351"
                        z3="-0.1294"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,18,16,17,14,15,12,13,10,11,5,4,3,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.4,19.1/rA:40O1N4CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21928.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=000176171.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000176171</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 4 6 5 7 20 8 21 22 9 23 24 25 26 27 28 29 30 10 11 12 13 14 31 15 32 16 33 17 34 18 35 18 36 19 37 19 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.3747 1.4912 1.5055 1.5055 1.533 1.5228 1.0979 1.4973 1.0932 1.0941 1.5097 1.0974 1.0984 1.0943 1.0942 1.0909 1.0942 1.0913 1.0968 1.392 1.392 1.386 1.3859 1.3949 1.0861 1.3949 1.0867 1.3949 1.0862 1.395 1.0861 1.3946 1.0861 1.395 1.0861 1.3947 1.0861 1.3949 1.0861 1.0861 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 1 3 3 4 2 2 2 5 5 7 2 2 2 8 8 21 3 3 3 9 9 23 2 2 2 25 25 26 3 3 3 28 28 29 4 4 10 5 5 12 8 8 14 8 8 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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="72">3 4 6 4 6 6 5 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 11 11 12 13 13 14 31 31 15 32 32 16 33 33 17 34 34 18 35 35 18 36 36 19 37 37 19 38 38 15 39 39 17 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">109.6875 108.8588 108.8659 110.0661 110.0513 109.2838 110.1868 108.7021 105.3411 111.4704 110.562 110.3855 112.5356 109.4079 108.539 108.6936 109.0876 108.4993 113.2089 112.1996 111.1052 107.2086 108.1048 104.5385 107.8441 108.0842 110.8351 108.051 111.1605 110.7397 113.6293 114.7959 108.9137 108.5766 105.3872 104.7529 119.7906 119.7935 120.4159 119.3422 119.3541 121.3037 119.792 121.3064 118.8931 119.7831 120.9692 119.2476 119.3467 121.184 119.4691 119.3438 121.3067 119.3491 120.0035 120.0021 119.9941 120.0052 120.0031 119.9917 120.0018 120.0042 119.994 120.0013 120.0058 119.9929 120.0004 120.0072 119.9924 120.0027 120.0027 119.9946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">1 1 1 4 4 4 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 20 20 20 2 2 2 5 5 5 20 20 20 2 2 21 21 22 22 3 3 23 23 24 24 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 8 8 31 31 8 8 32 32 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">5 7 20 5 7 20 5 7 20 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 9 23 24 9 23 24 9 23 24 28 29 30 28 29 30 28 29 30 10 11 10 11 10 11 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 19 37 19 37 19 38 19 38 15 39 15 39 14 39 14 39 17 40 17 40 16 40 16 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-57.8299 179.7463 61.4384 61.9183 -60.5054 -178.8134 -177.5777 59.9985 -58.3094 -58.7865 -179.7237 62.0491 -179.0367 60.0262 -58.201 59.998 -60.9391 -179.1663 -76.4914 40.0957 161.6202 43.7541 160.3413 -78.1343 164.7285 -78.6844 42.84 155.5429 34.0324 -82.5915 -83.679 154.8106 38.1867 39.5042 -82.0063 161.3698 73.8691 -51.9447 -168.9978 -47.7742 -173.5881 69.3589 -171.058 63.1282 -53.9248 -89.9665 89.9969 31.3788 -148.6578 149.5129 -30.5237 -89.9713 89.9979 34.3041 -145.7267 146.498 -33.5328 179.9879 -1.0827 0.0248 178.9541 -179.9797 0.1533 -0.0165 -179.8836 179.9911 0.1474 0.0225 -179.8212 -179.9845 0.2468 -0.0159 -179.7846 -0.0201 179.7496 -178.9753 0.7945 0.0035 -179.9499 179.8729 -0.0805 -0.0196 -179.9633 179.8269 -0.1169 0.0064 -179.9524 179.7796 -0.1791 0.0073 179.9442 -179.7625 0.1745 0.001 -179.9359 179.9544 0.0175 0.0104 -179.9925 179.9542 -0.0487 -0.0038 179.9991 179.9549 -0.0422</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12246 NPrTT= 61887 LenC2= 10752 LenP2D= 34647.</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= 232 RedAO= T EigKep= 9.61D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 228</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="114">0.00224 0.00295 0.00336 0.00506 0.00569 0.00717 0.00760 0.01591 0.01675 0.02145 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02164 0.02174 0.02180 0.02185 0.02203 0.02211 0.02226 0.02245 0.03430 0.04271 0.04448 0.04777 0.04952 0.05341 0.05432 0.05627 0.05809 0.05838 0.05884 0.06238 0.07538 0.07717 0.08308 0.09339 0.12538 0.12979 0.14760 0.15537 0.15872 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16059 0.16103 0.16458 0.17403 0.18397 0.19219 0.20873 0.21981 0.21995 0.21999 0.22004 0.22043 0.23410 0.23556 0.24265 0.24935 0.26418 0.27114 0.29455 0.30579 0.31627 0.32088 0.33492 0.33927 0.34004 0.34062 0.34252 0.34298 0.34351 0.34439 0.34520 0.34716 0.34831 0.34934 0.35229 0.35261 0.35263 0.35264 0.35264 0.35267 0.35268 0.35271 0.35458 0.36042 0.36179 0.42316 0.42337 0.42701 0.42998 0.46191 0.46441 0.46491 0.46555 0.46880 0.47004 0.47778 0.49124 0.49584</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.50389326D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00276580 0.00000298 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000128 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">2.70092 2.98728 2.94930 2.87154 2.92690 2.90551 2.08879 2.85773 2.08817 2.08032 2.87424 2.09529 2.09222 2.07889 2.07477 2.08625 2.08871 2.08534 2.08888 2.68038 2.68523 2.68566 2.67991 2.67136 2.07486 2.66913 2.06738 2.66764 2.07400 2.67332 2.07411 2.67212 2.07092 2.67488 2.07103 2.67530 2.07140 2.67087 2.07149 2.07128 2.07089 1.88108 1.91834 1.89142 1.92861 1.91224 1.93110 1.90039 2.00866 1.75654 1.97730 1.88063 1.92423 1.97522 1.89605 1.80243 1.92815 1.94416 1.91338 1.94750 1.83310 1.92485 1.92800 1.91851 1.91016 1.86750 1.86276 1.95722 1.90856 1.93813 1.92698 1.96086 1.97092 1.88366 1.89959 1.86985 1.87420 2.09594 2.10705 2.08010 2.09286 2.12254 2.06777 2.10674 2.08838 2.08803 2.09512 2.06392 2.12368 2.10815 2.07800 2.09690 2.11008 2.08356 2.08951 2.09192 2.09426 2.09701 2.10285 2.08838 2.09195 2.09845 2.09164 2.09306 2.09631 2.09231 2.09456 2.08962 2.09579 2.09777 2.08560 2.09875 2.09882 -0.96100 3.08063 1.01278 1.13540 -1.10615 3.10919 -3.01563 1.02600 -1.04185 -1.15479 2.98016 0.94955 3.05450 0.90626 -1.12435 0.93346 -1.21477 3.03780 -1.10770 0.93403 3.04629 0.94046 2.98219 -1.18874 3.07112 -1.17033 0.94193 2.65137 0.56210 -1.49426 -1.37282 2.82110 0.76473 0.76069 -1.32858 2.89824 1.13156 -1.02513 -3.09404 -1.07107 3.05542 0.98652 3.10307 0.94637 -1.12253 -2.02049 1.13562 0.10989 -3.01718 2.24091 -0.88616 -1.26418 1.87079 0.76812 -2.38010 2.87782 -0.27040 -3.12205 0.01111 0.00525 3.13841 3.12776 -0.04600 0.00056 3.10998 3.13305 -0.02558 -0.00212 3.12244 -3.13315 0.01791 0.00191 -3.13021 -0.00641 3.13403 -3.13957 0.00087 -0.00521 3.13718 -3.11351 0.02888 -0.00022 3.13283 -3.12459 0.00846 0.00066 -3.13719 3.13274 -0.00510 0.00172 3.13926 -3.13871 -0.00117 0.00407 -3.13346 -3.13832 0.00733 0.00281 3.13837 -3.13024 0.00532 -0.00302 -3.13858 3.13482 -0.00075</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="218">0.00057 -0.00032 -0.00076 0.00021 0.00021 0.00016 -0.00002 -0.00011 -0.00003 -0.00006 0.00001 0.00008 -0.00021 -0.00010 -0.00008 -0.00002 -0.00002 -0.00010 -0.00019 -0.00010 -0.00008 0.00000 -0.00005 -0.00008 0.00000 -0.00002 -0.00003 -0.00010 0.00001 -0.00011 0.00000 -0.00003 -0.00004 -0.00005 -0.00005 -0.00009 -0.00003 -0.00005 -0.00004 -0.00003 -0.00003 0.00015 -0.00013 -0.00051 0.00049 0.00024 -0.00025 0.00050 -0.00039 -0.00024 0.00031 -0.00024 0.00000 -0.00014 0.00013 0.00022 -0.00015 -0.00004 0.00000 -0.00017 -0.00014 0.00003 -0.00007 -0.00016 0.00053 -0.00038 -0.00031 -0.00012 0.00047 -0.00011 0.00043 -0.00017 -0.00036 0.00005 -0.00006 0.00027 0.00035 0.00023 -0.00030 0.00007 -0.00008 0.00012 -0.00003 -0.00005 -0.00007 0.00011 -0.00002 0.00002 0.00000 0.00000 -0.00017 0.00017 0.00001 -0.00011 0.00010 0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00098 -0.00152 -0.00118 -0.00076 -0.00129 -0.00096 -0.00059 -0.00113 -0.00079 -0.00214 -0.00195 -0.00211 -0.00255 -0.00236 -0.00252 -0.00301 -0.00282 -0.00299 -0.00062 -0.00042 -0.00016 -0.00059 -0.00039 -0.00013 0.00001 0.00022 0.00048 0.00034 0.00060 0.00004 0.00047 0.00073 0.00018 0.00050 0.00076 0.00021 -0.00021 0.00029 0.00004 -0.00084 -0.00034 -0.00058 -0.00075 -0.00024 -0.00049 -0.00013 -0.00039 -0.00017 -0.00043 -0.00030 -0.00056 0.00026 0.00041 -0.00006 0.00009 0.00044 0.00060 -0.00009 -0.00031 0.00016 -0.00006 0.00007 0.00012 -0.00019 -0.00014 0.00009 -0.00005 -0.00006 -0.00020 -0.00001 -0.00009 0.00014 0.00006 -0.00010 0.00005 0.00012 0.00028 0.00015 0.00033 0.00011 0.00028 -0.00005 -0.00010 0.00009 0.00005 -0.00011 -0.00018 -0.00003 -0.00010 0.00006 -0.00012 -0.00009 -0.00027 -0.00009 0.00009 -0.00026 -0.00008 0.00009 -0.00004 0.00013 0.00000 -0.00001 0.00012 0.00006 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="218">2.70149 2.98696 2.94854 2.87175 2.92710 2.90566 2.08877 2.85762 2.08815 2.08025 2.87425 2.09537 2.09200 2.07879 2.07470 2.08623 2.08869 2.08524 2.08868 2.68028 2.68515 2.68566 2.67985 2.67128 2.07485 2.66911 2.06735 2.66754 2.07401 2.67320 2.07411 2.67209 2.07088 2.67483 2.07098 2.67521 2.07137 2.67082 2.07146 2.07125 2.07086 1.88123 1.91821 1.89090 1.92910 1.91248 1.93085 1.90089 2.00827 1.75630 1.97761 1.88039 1.92423 1.97508 1.89618 1.80265 1.92800 1.94412 1.91338 1.94734 1.83297 1.92488 1.92792 1.91835 1.91069 1.86712 1.86245 1.95710 1.90903 1.93802 1.92742 1.96069 1.97056 1.88371 1.89953 1.87011 1.87455 2.09618 2.10674 2.08018 2.09277 2.12266 2.06773 2.10669 2.08832 2.08814 2.09510 2.06394 2.12368 2.10816 2.07783 2.09707 2.11009 2.08344 2.08961 2.09192 2.09422 2.09704 2.10281 2.08840 2.09197 2.09847 2.09160 2.09309 2.09632 2.09228 2.09458 2.08964 2.09578 2.09776 2.08559 2.09875 2.09883 -0.96198 3.07911 1.01160 1.13465 -1.10744 3.10823 -3.01622 1.02487 -1.04264 -1.15693 2.97821 0.94744 3.05194 0.90390 -1.12687 0.93045 -1.21760 3.03482 -1.10832 0.93362 3.04613 0.93987 2.98180 -1.18887 3.07113 -1.17011 0.94240 2.65171 0.56270 -1.49422 -1.37235 2.82183 0.76491 0.76119 -1.32781 2.89845 1.13135 -1.02484 -3.09399 -1.07191 3.05508 0.98593 3.10232 0.94613 -1.12302 -2.02062 1.13523 0.10972 -3.01761 2.24062 -0.88672 -1.26393 1.87120 0.76805 -2.38001 2.87826 -0.26980 -3.12214 0.01080 0.00542 3.13835 3.12784 -0.04588 0.00037 3.10983 3.13314 -0.02562 -0.00218 3.12224 -3.13316 0.01782 0.00205 -3.13016 -0.00651 3.13408 -3.13945 0.00114 -0.00506 3.13750 -3.11340 0.02917 -0.00027 3.13274 -3.12450 0.00851 0.00055 -3.13736 3.13272 -0.00520 0.00178 3.13914 -3.13881 -0.00144 0.00399 -3.13337 -3.13858 0.00725 0.00289 3.13833 -3.13011 0.00532 -0.00303 -3.13846 3.13488 -0.00055</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">0.000225 0.000031 0.009914 0.002766</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">-6.682308e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 4 6 5 7 20 8 21 22 9 23 24 25 26 27 28 29 30 10 11 12 13 14 31 15 32 16 33 17 34 18 35 18 36 19 37 19 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4293 1.5808 1.5607 1.5196 1.5488 1.5375 1.1053 1.5122 1.105 1.1009 1.521 1.1088 1.1072 1.1001 1.0979 1.104 1.1053 1.1035 1.1054 1.4184 1.421 1.4212 1.4181 1.4136 1.098 1.4124 1.094 1.4117 1.0975 1.4147 1.0976 1.414 1.0959 1.4155 1.0959 1.4157 1.0961 1.4134 1.0962 1.0961 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 1 3 3 4 2 2 2 5 5 7 2 2 2 8 8 21 3 3 3 9 9 23 2 2 2 25 25 26 3 3 3 28 28 29 4 4 10 5 5 12 8 8 14 8 8 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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="72">3 4 6 4 6 6 5 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 11 11 12 13 13 14 31 31 15 32 32 16 33 33 17 34 34 18 35 35 18 36 36 19 37 37 19 38 38 15 39 39 17 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">107.7778 109.9125 108.3701 110.5013 109.5633 110.644 108.8845 115.088 100.6422 113.2909 107.7523 110.2502 113.1717 108.6355 103.2714 110.4747 111.3919 109.6289 111.5838 105.029 110.2856 110.4662 109.9225 109.4441 107.0 106.7285 112.1404 109.3525 111.0468 110.4079 112.3488 112.9255 107.926 108.8385 107.1343 107.3839 120.0887 120.7249 119.1812 119.912 121.6127 118.4742 120.7072 119.6556 119.6354 120.0415 118.254 121.678 120.7883 119.0607 120.1438 120.8988 119.379 119.7199 119.8579 119.9925 120.1496 120.4844 119.6554 119.8601 120.2325 119.8422 119.9235 120.1097 119.8804 120.0095 119.7264 120.0797 120.1935 119.4961 120.2496 120.2534</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">1 1 1 4 4 4 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 20 20 20 2 2 2 5 5 5 20 20 20 2 2 21 21 22 22 3 3 23 23 24 24 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 8 8 31 31 8 8 32 32 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">5 7 20 5 7 20 5 7 20 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 9 23 24 9 23 24 9 23 24 28 29 30 28 29 30 28 29 30 10 11 10 11 10 11 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 19 37 19 37 19 38 19 38 15 39 15 39 14 39 14 39 17 40 17 40 16 40 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-55.0613 176.5073 58.0281 65.0538 -63.3777 178.1432 -172.783 58.7856 -59.6935 -66.1647 170.7507 54.4053 175.0097 51.925 -64.4203 53.4833 -69.6014 174.0533 -63.4665 53.5162 174.5395 53.8844 170.8671 -68.1096 175.9624 -67.0549 53.9684 151.9124 32.2061 -85.6149 -78.6568 161.637 43.816 43.5845 -76.1218 166.0572 64.8339 -58.7357 -177.2753 -61.3676 175.0628 56.5232 177.7927 54.2231 -64.3165 -115.7657 65.066 6.2964 -172.8719 128.3949 -50.7735 -72.4322 107.1882 44.0098 -136.3698 164.887 -15.4926 -178.8801 0.6366 0.301 179.8177 179.2076 -2.6356 0.0318 178.1886 179.5106 -1.4654 -0.1216 178.9024 -179.5165 1.0263 0.1092 -179.348 -0.3673 179.5664 -179.8841 0.0496 -0.2986 179.747 -178.3907 1.6549 -0.0126 179.4982 -179.026 0.4847 0.0376 -179.7475 179.4929 -0.2921 0.0985 179.8664 -179.8351 -0.0672 0.2334 -179.5343 -179.8124 0.42 0.1608 179.8153 -179.3496 0.305 -0.173 -179.8276 179.6118</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.7046"
                                 y3="0.8434"
                                 z3="-1.2257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.6420"
                                 y3="-0.4149"
                                 z3="-0.6757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.7820"
                                 y3="-0.7904"
                                 z3="-0.4412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.3974"
                                 y3="-0.4149"
                                 z3="0.6266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4560"
                                 y3="0.2371"
                                 z3="0.4754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2844"
                                 y3="-1.3928"
                                 z3="-1.6231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.8255"
                                 y3="-2.1882"
                                 z3="0.1615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.8323"
                                 y3="-0.0218"
                                 z3="0.4577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9551"
                                 y3="0.2929"
                                 z3="0.3056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.7920"
                                 y3="-0.9984"
                                 z3="0.2067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1981"
                                 y3="1.3180"
                                 z3="0.5519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.5013"
                                 y3="1.1630"
                                 z3="-0.6247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7578"
                                 y3="-0.5273"
                                 z3="1.0825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.1287"
                                 y3="-0.6322"
                                 z3="0.0491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.5348"
                                 y3="1.6840"
                                 z3="0.3941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.8864"
                                 y3="1.2145"
                                 z3="-0.7818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.1429"
                                 y3="-0.4758"
                                 z3="0.9252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.5001"
                                 y3="0.7088"
                                 z3="0.1427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.7071"
                                 y3="0.3951"
                                 z3="-0.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.2505"
                                 y3="-0.7873"
                                 z3="-1.4341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.3575"
                                 y3="-1.4135"
                                 z3="1.0697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.9120"
                                 y3="0.2879"
                                 z3="1.3103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.0728"
                                 y3="1.2524"
                                 z3="0.3125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.2397"
                                 y3="0.0269"
                                 z3="1.5316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.5800"
                                 y3="-1.5813"
                                 z3="-2.4390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.1754"
                                 y3="-0.9198"
                                 z3="-2.0469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.5463"
                                 y3="-2.3177"
                                 z3="-1.1074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.5145"
                                 y3="-2.2236"
                                 z3="1.2100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.2656"
                                 y3="-2.9433"
                                 z3="-0.3929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.8620"
                                 y3="-2.5469"
                                 z3="0.1531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.5253"
                                 y3="-2.0496"
                                 z3="0.1470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.4567"
                                 y3="2.0875"
                                 z3="0.7494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.8702"
                                 y3="1.8029"
                                 z3="-1.2346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.3300"
                                 y3="-1.2067"
                                 z3="1.8140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.8809"
                                 y3="-1.3918"
                                 z3="-0.1428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.8243"
                                 y3="2.7282"
                                 z3="0.4677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.3258"
                                 y3="1.8920"
                                 z3="-1.5081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.7822"
                                 y3="-1.1133"
                                 z3="1.5290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.5410"
                                 y3="0.9939"
                                 z3="0.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.7856"
                                 y3="0.4351"
                                 z3="-0.1294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,18,16,17,14,15,12,13,10,11,5,4,3,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.4,19.1/rA:40O1N4CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.374677 0.000000 2.344082 1.491230 0.000000 2.343994 1.505528 2.455806 0.000000 2.815943 2.480270 1.533032 2.930846 0.000000 2.344074 1.505501 2.455562 2.455648 3.817076 0.000000 3.668260 2.449296 1.522821 2.881353 2.525499 2.875611 0.000000 2.847721 2.497306 3.802885 1.497329 4.296145 2.933490 4.261517 0.000000 4.005163 3.795136 2.540396 4.421343 1.509717 4.953264 3.272891 5.797945 0.000000 3.869888 3.322891 4.624339 2.500179 5.398163 3.129182 4.768540 1.392039 6.870269 0.000000 3.098814 3.323190 4.612244 2.500209 4.778582 3.967532 5.351187 1.392030 6.242865 2.416110 0.000000 4.260627 4.433881 3.353213 5.296488 2.500153 5.516506 4.359880 6.533745 1.385953 7.652130 6.803703 0.000000 5.207650 4.739424 3.353546 5.176540 2.500232 5.787326 3.493596 6.638925 1.385868 7.615014 7.216039 2.416079 0.000000 4.834788 4.550058 5.933110 3.781974 6.655501 4.260682 6.155182 2.411015 8.140603 1.394886 2.789857 8.840455 8.947000 0.000000 4.242734 4.550137 5.923575 3.781893 6.163588 4.909266 6.616710 2.410872 7.618503 2.789649 1.394856 8.117161 8.609934 2.415890 0.000000 5.620858 5.764495 4.580582 6.642641 3.781998 6.751635 5.381365 7.914741 2.400355 9.010476 8.194425 1.394932 2.789842 10.217775 9.505902 0.000000 6.368667 6.002638 4.580772 6.547396 3.782034 6.974590 4.706962 8.001780 2.400265 8.978964 8.539868 2.789750 1.394954 10.310081 9.929989 2.415938 0.000000 4.988733 5.053080 6.484853 4.281239 6.980008 5.030596 6.957455 2.783911 8.466990 2.415830 2.416148 9.045463 9.387219 1.394625 1.394999 10.439819 10.737273 0.000000 6.541873 6.435397 5.084344 7.178542 4.281299 7.395231 5.525563 8.562190 2.771582 9.603146 8.970323 2.415942 2.416113 10.884533 10.330472 1.394733 1.394914 11.212589 0.000000 2.554414 2.072537 1.097885 3.375876 2.176652 2.613057 2.165430 4.564444 2.664404 5.306938 5.307215 3.086244 3.561942 6.551193 6.551285 4.201484 4.562248 7.091912 4.826590 0.000000 3.284621 2.134377 2.692310 1.093221 3.315638 2.693872 2.488067 2.118114 4.700443 2.616079 3.334219 5.754762 5.191513 3.984219 4.488449 7.022871 6.569274 4.746011 7.371492 3.669170 0.000000 2.604398 2.123917 2.664605 1.094069 2.511387 3.401216 3.235695 2.123769 3.995486 3.341691 2.619643 4.897677 4.745890 4.496417 3.989135 6.233531 6.115011 4.753010 6.749760 3.655707 1.775140 0.000000 2.385894 2.587850 2.196739 2.996738 1.097366 4.037329 3.452780 4.110289 2.112757 5.361303 4.278107 2.604601 3.312017 6.486887 5.624777 3.967679 4.464055 6.597526 4.723746 2.691201 3.686019 2.421837 0.000000 3.471265 2.933966 2.183898 2.822855 1.098421 4.282378 2.637310 4.211510 2.125189 5.303264 4.724492 3.324934 2.617185 6.571814 6.114306 4.478910 3.981884 6.915124 4.739254 3.075454 3.005587 2.178740 1.736638 0.000000 2.714184 2.115079 2.543968 3.380316 3.993194 1.094260 3.017674 3.986950 4.852050 4.201957 4.919946 5.242125 5.685806 5.270873 5.859103 6.359586 6.729900 6.009752 7.024842 2.234052 3.597727 4.202545 4.281630 4.654383 0.000000 2.438544 2.118119 3.367675 2.829807 4.570282 1.094174 3.935895 2.740610 5.772948 2.774579 3.578746 6.211733 6.719380 3.632893 4.278437 7.484967 7.911260 4.301199 8.247664 3.482796 3.259739 3.784906 4.564649 5.036349 1.771052 0.000000 3.273379 2.150528 2.863119 2.578677 4.248066 1.090861 2.693012 3.061779 5.392069 2.917290 4.324354 6.150328 6.011212 4.124560 5.215289 7.345889 7.229762 5.133711 7.821891 3.204832 2.364950 3.610646 4.649883 4.497029 1.802548 1.797930 0.000000 4.101869 2.857403 2.202744 2.695758 2.735161 3.457271 1.094224 4.076144 3.620392 4.588428 5.172951 4.874029 3.662333 5.977119 6.436650 5.907733 4.955603 6.775951 5.941530 3.097728 2.044586 2.890086 3.633150 2.386230 3.863377 4.420730 3.102595 0.000000 3.996741 2.701207 2.214493 3.193393 3.505131 2.513950 1.091340 4.342311 4.265478 4.539413 5.572122 5.233086 4.495478 5.885152 6.713800 6.228189 5.622633 6.846021 6.395604 2.588911 2.667197 3.837745 4.330480 3.670785 2.599348 3.576136 2.045695 1.774601 0.000000 4.470197 3.391511 2.145900 3.923431 2.831849 3.792976 1.096845 5.339041 3.046734 5.862460 6.379742 4.129847 2.921751 7.248916 7.673177 4.916214 3.955995 8.049858 4.844150 2.447310 3.534110 4.131619 3.883674 2.985292 3.689814 4.877300 3.641140 1.742790 1.733131 0.000000 4.267330 3.415040 4.525969 2.725843 5.490919 2.930234 4.353031 2.165354 6.892608 1.086147 3.407599 7.764627 7.499073 2.142312 3.875554 9.070486 8.844215 3.392436 9.551831 5.186670 2.440360 3.694118 5.663313 5.379051 3.947340 2.812806 2.358355 4.180936 3.932062 5.410208 0.000000 2.918674 3.403829 4.493219 2.720147 4.336851 4.372131 5.422183 2.162247 5.718840 3.405925 1.086651 6.183900 6.750418 3.876438 2.146520 7.551677 8.022178 3.395759 8.371618 5.174503 3.683454 2.437061 3.653169 4.303636 5.210373 4.116100 4.866449 5.256022 5.833071 6.362736 4.315135 0.000000 3.701340 4.191247 3.422757 5.157045 2.715841 5.255866 4.696677 6.221890 2.158593 7.369500 6.344366 1.086157 3.403912 8.459314 7.582930 2.148559 3.875871 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5.162150 6.219914 7.319434 7.669004 8.522456 4.961615 2.468883 7.934692 9.153610 4.296919 0.000000 6.127400 6.452078 5.383276 7.421600 4.652775 7.382268 6.299865 8.607067 3.386273 9.717470 8.788057 2.154214 3.875931 10.867062 10.044554 1.086089 3.400129 11.014773 2.153927 4.877724 7.889099 7.030410 4.670298 5.423522 6.914395 8.028980 8.068946 6.890199 7.087272 5.870377 9.829422 8.105667 2.472390 4.962006 11.757445 10.374370 0.000000 7.314070 6.827797 5.384046 7.269714 4.652919 7.742783 5.253032 8.749209 3.386237 9.665764 9.354771 3.875883 2.154287 11.021311 10.749576 3.400133 1.086133 11.512262 2.154114 5.424255 7.160754 6.842770 5.408776 4.683414 7.512765 8.726276 7.880869 5.392883 6.121722 4.395029 9.456011 8.873126 4.962001 2.470472 11.785600 11.330548 4.296988 0.000000 5.969944 6.104766 7.551397 5.367328 8.045578 6.002576 8.025637 3.870000 9.526194 3.400115 3.400291 10.064451 10.464527 2.153970 2.154148 11.457681 11.810643 1.086089 12.262760 8.123864 5.810699 5.817786 7.623766 7.984773 6.943795 5.195816 6.098097 7.845148 7.874172 9.119493 4.286402 4.290475 9.528979 10.271051 2.480745 2.480824 11.998557 12.592693 0.000000 7.581008 7.496011 6.135331 8.261690 5.367460 8.408166 6.518368 9.646629 3.857742 10.679584 10.045793 3.400263 3.400366 11.963341 11.401108 2.154078 2.154155 12.291760 1.086160 5.816686 8.435949 7.832461 5.787861 5.803667 7.978232 9.263481 8.829210 6.941857 7.348021 5.763156 10.609656 9.429890 4.292167 4.291093 12.797577 11.849245 2.480804 2.480856 13.339157 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1579448 0.1556679 0.1493024</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.90701 -9.90570 -9.90037 -9.89954 -9.89916 -9.89861 -9.89833 -9.89767 -9.89679 -9.89634 -9.89598 -9.89409 -9.89379 -9.89126 -0.97150 -0.78901 -0.78705 -0.76504 -0.72791 -0.70441 -0.68063 -0.67782 -0.67629 -0.65130 -0.62530 -0.60192 -0.54918 -0.54773 -0.54464 -0.52880 -0.51082 -0.47585 -0.46266 -0.45671 -0.44356 -0.43017 -0.42296 -0.40865 -0.40134 -0.39855 -0.39518 -0.37960 -0.37532 -0.37053 -0.36454 -0.35754 -0.35375 -0.34538 -0.34066 -0.33008 -0.32742 -0.32242 -0.31036 -0.30475 -0.29788 -0.29646 -0.29096 -0.28893 -0.22667 -0.22577 -0.22268 -0.21973 -0.13983 -0.13734</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.03626 -0.03322 -0.02988 -0.02889 0.06320 0.06948 0.07904 0.08906 0.09177 0.10011 0.10236 0.10615 0.10863 0.11784 0.12248 0.13140 0.13271 0.13580 0.13762 0.14390 0.14741 0.14899 0.15117 0.15780 0.16478 0.16941 0.18056 0.18628 0.19094 0.19869 0.20660 0.21325 0.21847 0.22589 0.23523 0.23878 0.24739 0.25223 0.26889 0.27367 0.28232 0.28421 0.28822 0.29093 0.29556 0.30596 0.30811 0.31608 0.31672 0.33228 0.33786 0.34018 0.34616 0.35038 0.35367 0.36019 0.36569 0.37174 0.37461 0.37827 0.38493 0.38618 0.39330 0.39515 0.40742 0.40889 0.41010 0.41864 0.42353 0.42892 0.43537 0.44219 0.44882 0.45044 0.46248 0.48272 0.48888 0.49837 0.50395 0.51341 0.52362 0.53241 0.54979 0.56888 0.59221 0.60566 0.61833 0.61914 0.62845 0.64159 0.65118 0.66417 0.67091 0.67978 0.68044 0.69158 0.73841 0.74664 0.75550 0.76683 0.79038 0.81891 0.83992 0.85910 0.90112 0.91122 0.91596 0.92319 0.92954 0.93907 0.94390 0.95215 0.96546 0.97545 0.99427 1.02081 1.04468 1.04685 1.05591 1.07982 1.09035 1.09926 1.10610 1.12682 1.13669 1.15092 1.16073 1.17139 1.18270 1.19576 1.22077 1.23439 1.26572 1.26719 1.30438 1.33739 1.36002 1.38388 1.38966 1.46131 1.49619 1.53023 1.63305 1.74494 22.32607 22.36429 22.51021 22.54699 22.55861 22.56665 22.56925 22.59043 22.64375 22.64599 22.67038 22.69482 22.69859 22.71307 22.72525 22.81220 22.81347 31.47833 41.60639</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="232">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="232">-18.66661 -14.11647 -9.94248 -9.92761 -9.92047 -9.90701 -9.90570 -9.90037 -9.89954 -9.89916 -9.89861 -9.89833 -9.89767 -9.89679 -9.89634 -9.89598 -9.89409 -9.89379 -9.89126 -0.97150 -0.78901 -0.78705 -0.76504 -0.72791 -0.70441 -0.68063 -0.67782 -0.67629 -0.65130 -0.62530 -0.60192 -0.54918 -0.54773 -0.54464 -0.52880 -0.51082 -0.47585 -0.46266 -0.45671 -0.44356 -0.43017 -0.42296 -0.40865 -0.40134 -0.39855 -0.39518 -0.37960 -0.37532 -0.37053 -0.36454 -0.35754 -0.35375 -0.34538 -0.34066 -0.33008 -0.32742 -0.32242 -0.31036 -0.30475 -0.29788 -0.29646 -0.29096 -0.28893 -0.22667 -0.22577 -0.22268 -0.21973 -0.13983 -0.13734 -0.03626 -0.03322 -0.02988 -0.02889 0.06320 0.06948 0.07904 0.08906 0.09177 0.10011 0.10236 0.10615 0.10863 0.11784 0.12248 0.13140 0.13271 0.13580 0.13762 0.14390 0.14741 0.14899 0.15117 0.15780 0.16478 0.16941 0.18056 0.18628 0.19094 0.19869 0.20660 0.21325 0.21847 0.22589 0.23523 0.23878 0.24739 0.25223 0.26889 0.27367 0.28232 0.28421 0.28822 0.29093 0.29556 0.30596 0.30811 0.31608 0.31672 0.33228 0.33786 0.34018 0.34616 0.35038 0.35367 0.36019 0.36569 0.37174 0.37461 0.37827 0.38493 0.38618 0.39330 0.39515 0.40742 0.40889 0.41010 0.41864 0.42353 0.42892 0.43537 0.44219 0.44882 0.45044 0.46248 0.48272 0.48888 0.49837 0.50395 0.51341 0.52362 0.53241 0.54979 0.56888 0.59221 0.60566 0.61833 0.61914 0.62845 0.64159 0.65118 0.66417 0.67091 0.67978 0.68044 0.69158 0.73841 0.74664 0.75550 0.76683 0.79038 0.81891 0.83992 0.85910 0.90112 0.91122 0.91596 0.92319 0.92954 0.93907 0.94390 0.95215 0.96546 0.97545 0.99427 1.02081 1.04468 1.04685 1.05591 1.07982 1.09035 1.09926 1.10610 1.12682 1.13669 1.15092 1.16073 1.17139 1.18270 1.19576 1.22077 1.23439 1.26572 1.26719 1.30438 1.33739 1.36002 1.38388 1.38966 1.46131 1.49619 1.53023 1.63305 1.74494 22.32607 22.36429 22.51021 22.54699 22.55861 22.56665 22.56925 22.59043 22.64375 22.64599 22.67038 22.69482 22.69859 22.71307 22.72525 22.81220 22.81347 31.47833 41.60639</array>
                     <matrix cols="232"
                             dataType="xsd:double"
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                            size="232">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">1.13269 0.85908 0.96292 0.97981 1.29298 0.82216 1.19647 0.51192 0.22271 0.46472 1.15950 0.83064 0.84992 0.73347 1.00916 0.97668 0.99463 0.16564 0.08897 0.13848 1.17441 0.81388 0.74569 0.51015 0.76537 0.87958 0.94206 -0.00319 0.01298 0.18229 1.17426 0.81388 0.73203 0.70621 0.89356 0.96900 0.80727 0.09249 0.28154 0.10468 1.17418 0.81406 0.71923 0.71145 0.88133 0.93023 0.89903 0.10974 0.19544 0.16323 1.17429 0.81411 0.74426 0.67556 0.94213 0.87227 0.87004 0.22302 0.14652 0.16128 1.17417 0.81426 0.72236 0.70498 0.94085 0.88482 0.91952 0.27322 0.15630 0.21233 1.17431 0.81387 0.75481 0.35911 0.89804 0.93185 0.79107 -0.18372 -0.24107 0.19187 1.17435 0.81385 0.75625 0.37119 0.90999 0.84815 0.85212 -0.17460 -0.00657 -0.01747 1.17434 0.81398 0.75250 0.52363 0.92942 0.93537 0.77520 0.04098 0.21050 0.24547 1.17438 0.81395 0.75801 0.53070 0.93774 0.93331 0.75478 0.11154 0.13179 0.23103 1.17434 0.81399 0.75247 0.53683 0.93514 0.85206 0.85419 0.10478 0.20662 0.20154 1.17434 0.81398 0.75199 0.52459 0.93114 0.85172 0.86011 0.06416 0.22690 0.22877 1.17437 0.81410 0.75412 0.50998 0.92979 0.93149 0.76797 0.08439 0.04844 0.24686 1.17438 0.81410 0.75583 0.50983 0.92237 0.94250 0.76227 -0.01926 0.14104 0.23731 1.17438 0.81410 0.75604 0.50753 0.92873 0.84510 0.84993 -0.00158 0.17801 0.18244 1.17438 0.81409 0.75558 0.50693 0.93231 0.84483 0.84778 0.04810 0.16850 0.15366 1.17439 0.81413 0.75634 0.51591 0.94139 0.92032 0.76198 0.13834 -0.01734 0.23482 1.17438 0.81414 0.75484 0.51657 0.94401 0.84015 0.84331 0.14635 0.10646 0.10694 0.51693 0.18775 0.52072 0.25671 0.51830 0.21031 0.50681 0.22031 0.51898 0.27570 0.51454 0.23769 0.50792 0.19521 0.51943 0.27792 0.51622 0.25498 0.51781 0.23303 0.51215 0.22392 0.52304 0.24555 0.51804 0.22549 0.51872 0.21286 0.52193 0.23681 0.52123 0.24913 0.52059 0.24822 0.52089 0.24789 0.52137 0.24942 0.52066 0.24656 0.52061 0.24698</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2158 -3.6676 1.4719</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9578</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.8097 -107.3311 -116.6971</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6468 0.5711 2.3388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4696 1.9482 -7.4177 -1.6468 0.5711 2.3388</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.0232 19.1505 -0.9561 18.2544 9.4635 -15.9362 -18.0508 -4.2058 0.1603 26.1596</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7610.0035 -908.2123 -543.0191 36.1878 -34.7810 18.3118 2.4162 -1.0302 1.7897 -1486.6187 -1586.2974 -243.1610 -72.2407 24.8487 -6.1088</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="0.582913"
                                 y3="1.148422"
                                 z3="-0.977207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.65089"
                                 y3="-0.236819"
                                 z3="-0.631819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.826853"
                                 y3="-0.751284"
                                 z3="-0.407009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.496932"
                                 y3="-0.419952"
                                 z3="0.66682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.514283"
                                 y3="0.145734"
                                 z3="0.652109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.280662"
                                 y3="-0.989319"
                                 z3="-1.792066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.955535"
                                 y3="-2.253768"
                                 z3="-0.107051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.953818"
                                 y3="-0.058177"
                                 z3="0.483828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.020531"
                                 y3="0.198851"
                                 z3="0.447702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.955725"
                                 y3="-1.053386"
                                 z3="0.61645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.339198"
                                 y3="1.278826"
                                 z3="0.195673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.562104"
                                 y3="0.927766"
                                 z3="-0.645536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.913417"
                                 y3="-0.472083"
                                 z3="1.321625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.323014"
                                 y3="-0.725052"
                                 z3="0.471362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.705343"
                                 y3="1.603885"
                                 z3="0.044089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.956567"
                                 y3="0.980921"
                                 z3="-0.858643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.311436"
                                 y3="-0.420884"
                                 z3="1.111432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.700433"
                                 y3="0.606879"
                                 z3="0.183292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.838054"
                                 y3="0.30472"
                                 z3="0.018834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.276093"
                                 y3="-0.51745"
                                 z3="-1.389495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.398405"
                                 y3="-1.466414"
                                 z3="1.007798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.003809"
                                 y3="0.251467"
                                 z3="1.386479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.068175"
                                 y3="1.150922"
                                 z3="0.510779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.284582"
                                 y3="-0.219384"
                                 z3="1.671775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.602479"
                                 y3="-0.88128"
                                 z3="-2.651491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.23216"
                                 y3="-0.488594"
                                 z3="-2.014243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.452165"
                                 y3="-2.053541"
                                 z3="-1.553676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.481925"
                                 y3="-2.53299"
                                 z3="0.85181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.540137"
                                 y3="-2.889128"
                                 z3="-0.907991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.031359"
                                 y3="-2.492527"
                                 z3="-0.020592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.666879"
                                 y3="-2.088384"
                                 z3="0.842013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.552611"
                                 y3="2.028174"
                                 z3="0.066751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.880997"
                                 y3="1.46564"
                                 z3="-1.317343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.511855"
                                 y3="-1.030529"
                                 z3="2.176931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.087821"
                                 y3="-1.501916"
                                 z3="0.583247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.995215"
                                 y3="2.636284"
                                 z3="-0.182218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.357986"
                                 y3="1.554568"
                                 z3="-1.702035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.986638"
                                 y3="-0.942318"
                                 z3="1.799788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.759646"
                                 y3="0.865931"
                                 z3="0.072215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.920793"
                                 y3="0.348289"
                                 z3="-0.144586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,18,16,17,14,15,12,13,10,11,5,4,3,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.4,19.1/rA:40O1N4CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.429268 0.000000 2.433402 1.580802 0.000000 2.449093 1.560702 2.581253 0.000000 2.838712 2.546133 1.548848 3.063925 0.000000 2.391816 1.519553 2.533113 2.533194 3.882532 0.000000 3.833913 2.631362 1.537528 3.158537 2.578009 3.072245 0.000000 3.035078 2.565163 3.945562 1.512244 4.475916 2.974251 4.522477 0.000000 3.989594 3.851559 2.538801 4.564910 1.520982 4.992852 3.253813 5.979985 0.000000 4.331693 3.625864 4.900182 2.539574 5.600013 3.600141 5.107333 1.418396 7.089762 0.000000 2.998293 3.195141 4.673388 2.549857 5.004849 3.651459 5.569165 1.420961 6.455697 2.448749 0.000000 4.164115 4.371014 3.218338 5.397450 2.547357 5.333116 4.148051 6.686163 1.421192 7.876251 6.961239 0.000000 5.303551 4.970331 3.548663 5.450080 2.566280 6.077916 3.736922 6.930522 1.418146 7.922032 7.545454 2.439820 0.000000 5.298756 4.825363 6.212333 3.843201 6.894894 4.640425 6.487813 2.461294 8.394576 1.413624 2.833206 9.106294 9.278933 0.000000 4.271408 4.503736 6.029552 3.844166 6.417137 4.671682 6.851998 2.454315 7.862961 2.819683 1.412442 8.323665 8.956828 2.447044 0.000000 5.543280 5.742640 4.501005 6.777694 3.850874 6.607280 5.199650 8.090497 2.463007 9.259765 8.367798 1.411654 2.820098 10.504715 9.723966 0.000000 6.447362 6.214671 4.746189 6.822870 3.866575 7.225592 4.880372 8.296979 2.464316 9.301900 8.863470 2.822403 1.414659 10.658036 10.274959 2.443805 0.000000 5.275324 5.184025 6.693170 4.354032 7.244624 5.097476 7.250484 2.841921 8.734507 2.447061 2.455014 9.305080 9.740948 1.414026 1.415487 10.714345 11.098604 0.000000 6.552308 6.543929 5.138932 7.399126 4.372792 7.458553 5.513683 8.811636 2.851942 9.905539 9.230499 2.451433 2.450493 11.217604 10.623168 1.415710 1.413364 11.543614 0.000000 2.530022 2.089519 1.105339 3.453637 2.159791 2.630916 2.182251 4.648915 2.632764 5.628762 5.200026 2.804990 3.782554 6.859599 6.506366 4.009091 4.748469 7.239454 4.844672 0.000000 3.382697 2.181519 2.732190 1.105014 3.348027 2.842661 2.721002 2.162633 4.755398 2.619853 3.458694 5.750849 5.413191 4.029880 4.614251 7.061071 6.791601 4.846214 7.515405 3.714901 0.000000 2.562946 2.106300 2.751986 1.100855 2.625122 3.423352 3.513668 2.170989 4.132721 3.318041 2.815587 5.043215 4.970597 4.521788 4.163220 6.410830 6.356888 4.861302 6.977419 3.673583 1.802837 0.000000 2.222656 2.487275 2.125784 3.011937 1.108779 3.924380 3.462126 4.199889 2.173043 5.487231 4.420474 2.757997 3.374466 6.660940 5.810033 4.125992 4.564715 6.798329 4.869273 2.537270 3.630632 2.422598 0.000000 3.517888 3.008804 2.194032 2.964284 1.107155 4.378524 2.722354 4.404684 2.164901 5.410184 5.079651 3.445720 2.664064 6.734762 6.469380 4.618140 4.070644 7.189487 4.872474 3.075758 3.032222 2.353683 1.809000 0.000000 2.631216 2.120554 2.664130 3.467573 4.055763 1.100099 3.284099 4.004563 4.888546 4.685437 4.501337 4.963895 6.028799 5.662161 5.502335 6.130668 7.024667 6.019946 7.072319 2.292169 3.790287 4.213002 4.113500 4.763374 0.000000 2.544657 2.115396 3.465511 2.780894 4.641943 1.097923 4.112739 2.635604 5.841619 3.195342 3.038591 6.119879 6.992596 3.973352 3.838207 7.427831 8.165798 4.249487 8.360090 3.563562 3.283902 3.690724 4.467209 5.101635 1.793362 0.000000 3.367563 2.189142 2.864375 2.757031 4.301408 1.103999 2.815996 3.223020 5.392939 3.460862 4.210200 5.903880 6.289502 4.566085 5.149057 7.124807 7.450817 5.304967 7.821859 3.135271 2.628451 3.762791 4.569756 4.610580 1.816965 1.808196 0.000000 4.246407 2.959193 2.208636 2.900867 2.877708 3.532663 1.105299 4.250228 3.751103 4.683734 5.437043 4.868919 4.030285 6.091855 6.683853 5.941013 5.277553 6.966150 6.118379 3.117138 2.167385 3.201012 3.745824 2.582513 4.022088 4.445230 3.123609 0.000000 4.191401 2.920541 2.214400 3.567425 3.548698 2.776000 1.103514 4.707353 4.186391 5.089858 5.799928 4.875433 4.710872 6.400186 6.971993 5.872356 5.738954 7.235861 6.255205 2.529493 3.074461 4.184699 4.314364 3.786413 2.894274 3.830403 2.254858 1.796419 0.000000 4.583235 3.557566 2.152227 4.149331 2.771338 4.045645 1.105386 5.570681 2.905387 6.190487 6.566031 3.798965 3.070160 7.579762 7.884665 4.617793 4.041297 8.332376 4.724095 2.518979 3.724752 4.326846 3.805890 2.930693 4.056458 5.115465 3.831187 1.778614 1.780032 0.000000 4.826730 3.833623 4.851960 2.742813 5.645510 3.720261 4.721736 2.181396 7.078727 1.097967 3.444304 7.972964 7.765523 2.176887 3.917644 9.310031 9.135824 3.440014 9.836072 5.646276 2.358030 3.586543 5.746612 5.357110 4.801273 3.574346 3.262744 4.172571 4.626304 5.777312 0.000000 2.396565 3.038871 4.401205 2.732738 4.519496 3.765410 5.538260 2.165128 5.878048 3.430293 1.094012 6.253637 7.045247 3.926716 2.194264 7.638117 8.302558 3.455785 8.565970 4.822844 3.798671 2.701324 3.751908 4.727754 4.433596 3.281363 4.527379 5.534341 5.890252 6.438722 4.334590 0.000000 3.494995 3.980268 3.156417 5.163199 2.736567 4.855059 4.359611 6.293751 2.177064 7.538290 6.404291 1.097515 3.432901 8.677810 7.708772 2.180217 3.919815 8.753875 3.446344 2.552170 5.684761 4.886367 2.593724 3.784530 4.407107 5.518068 5.587198 5.142938 4.960968 4.250945 7.756841 5.635269 0.000000 5.609237 5.084043 3.736838 5.266991 2.774702 6.222769 3.639733 6.754035 2.177844 7.628918 7.496362 3.435660 1.097571 9.003177 8.888841 3.917631 2.178404 9.566711 3.442597 4.240434 5.066313 4.760205 3.675100 2.423610 6.345367 7.131153 6.293288 3.632329 4.669287 3.026287 7.378027 7.112402 4.340367 0.000000 6.305817 5.712887 7.025437 4.717403 7.778913 5.386431 7.116928 3.451991 9.266772 2.179017 3.929080 10.026680 10.081197 1.095886 3.442083 11.411487 11.462577 2.181066 12.075140 7.686879 4.708729 5.437529 7.632239 7.561885 6.398258 4.758141 5.134203 6.655584 6.933829 8.201647 2.504369 5.022551 9.636303 9.742475 0.000000 4.723786 5.227813 6.739631 4.722227 7.019438 5.434566 7.702577 3.445438 8.401790 3.915619 2.174370 8.738501 9.554434 3.439942 1.095942 10.111169 10.828059 2.179316 11.083155 7.122700 5.584381 4.907085 6.281022 7.143387 6.145462 4.555838 6.035608 7.601952 7.854747 8.700780 5.013583 2.529447 8.043235 9.559359 4.347922 0.000000 5.998718 6.360898 5.246448 7.516656 4.722379 7.109932 6.035642 8.744429 3.452975 9.945955 8.906085 2.175837 3.916199 11.135713 10.213814 1.096138 3.438048 11.257940 2.180362 4.588333 7.881520 7.190927 4.843755 5.578721 6.508607 7.866531 7.708348 6.856109 6.602168 5.502061 10.059398 8.119757 2.508261 5.013712 12.065286 10.519921 0.000000 7.432489 7.104028 5.615143 7.586851 4.743731 8.106619 5.537863 9.079934 3.453722 10.013152 9.719974 3.918570 2.178992 11.389475 11.130323 3.439062 1.096187 11.899609 2.179215 5.704496 7.445857 7.103682 5.498589 4.759029 7.951985 9.072008 8.235067 5.807819 6.386431 4.621813 9.768377 9.205759 5.015952 2.504909 12.148485 11.719037 4.346540 0.000000 6.271612 6.247289 7.771744 5.450065 8.325435 6.077562 8.323982 3.937985 9.810089 3.441212 3.447490 10.346860 10.828923 2.180472 2.183009 11.753696 12.183878 1.096074 12.610307 8.283926 5.920984 5.935867 7.845275 8.273216 6.955719 5.165867 6.271857 8.037461 8.267292 9.411144 4.345776 4.364629 9.758715 10.655052 2.513803 2.512390 12.266181 12.989304 0.000000 7.592040 7.609871 6.197906 8.491565 5.468648 8.471556 6.508180 9.902932 3.947807 10.992840 10.307721 3.444930 3.444865 12.306188 11.695263 2.183641 2.181568 12.628133 1.095869 5.844822 8.592450 8.071731 5.943641 5.948807 8.024714 9.379368 8.823874 7.124156 7.195584 5.656162 10.909150 9.623516 4.352446 4.348728 13.159675 12.133738 2.514582 2.513743 13.691946 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1658028 0.1460968 0.1416259</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= 222 222 222 222 222 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12246 NPrTT= 61887 LenC2= 10660 LenP2D= 34195.</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= 232 RedAO= T EigKep= 1.03D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 221 221 221 221 221 MxSgAt= 40 MxSgA2= 40.</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">-788.784195347262</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.874503958905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090308611643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.947292326793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072788367888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.524520425574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.422771901218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.952075233728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.427554808154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.147081700492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195006466764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.203795533721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056713833229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.210350355566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006554821846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211410139131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001059783564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211496771804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086632673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211510936495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014164691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211577167072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066230576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211575957448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001209624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211578028017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002070570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211578046473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211578061122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211578062002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211578062165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211578062183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.211578062181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-789.211578062</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.864027800690e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.608425374075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646418100527e+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=371777344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182886 IEndB=      182886 NGot=   983040000 MDV=   617587209</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   617587209 LenY=   617532944</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=  27028 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">-8.49164840e-02 -1.44294126e+00 5.79104676e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001356071 0.040423291 -0.020284374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015596197 -0.000959863 -0.006367234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011703427 -0.012398809 0.013614406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016387499 -0.004446670 0.022909384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006001114 0.011226288 0.008051703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003756251 -0.005096580 -0.010054297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021417907 -0.014814864 0.003310239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019497614 -0.004300073 0.001056110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033505071 -0.005339029 0.003923281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008678249 -0.008507852 0.000878238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000910318 0.013705346 0.001915144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006644516 0.010632428 -0.012911018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011778285 -0.009565166 0.008632581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008639134 -0.009366665 -0.002492322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002769778 0.010643356 0.001411675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004664708 0.007750690 -0.008915073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008134509 -0.008009929 0.007236987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012324650 0.003809120 -0.002073527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013804949 -0.000035958 -0.001218214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234065 0.003529510 -0.003286321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001333615 -0.006429701 0.003541588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005354255 0.002820466 -0.002311790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008504321 0.000487349 -0.010262105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001919929 -0.006604001 0.004837123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003527814 -0.001039276 -0.002698326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001495589 0.002941821 0.002884193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002883794 -0.008289333 -0.001514281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002875788 0.001876851 0.005080939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004552030 -0.002711242 -0.004594807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006952300 -0.000838956 0.000274666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003447972 -0.006460040 0.000315415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005962170 0.001250471 -0.000565761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006203394 0.002857145 -0.002137085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004636079 -0.003002934 0.004426279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004808330 -0.004635396 -0.001052984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001839235 0.006312667 0.000299025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003039064 0.004370306 -0.004324173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004484653 -0.003794804 0.003804282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006622732 0.001689182 -0.000718768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006748724 0.000320856 -0.000620796</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040423291</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008807890</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239442018489</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239476313292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034294803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239475944885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000368407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239476509817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000564932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239476523424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239476528197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239476528450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239476528469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239476528485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-789.239476528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.850255478491e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.548163929313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.617178008109e+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=371777344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182886 IEndB=      182886 NGot=   983040000 MDV=   617587209</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   617587209 LenY=   617532944</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="232">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-18.682610 -14.118292 -9.946290 -9.938769 -9.925599 -9.916271 -9.913254 -9.908621 -9.906771 -9.906258 -9.904257 -9.903091 -9.902839 -9.902695 -9.902518 -9.902249 -9.898671 -9.896562 -9.895290 -0.938213 -0.777828 -0.776125 -0.747687 -0.722702 -0.697524 -0.674441 -0.671991 -0.670204 -0.645418 -0.621168 -0.591061 -0.546548 -0.544078 -0.537868 -0.524419 -0.506279 -0.467733 -0.454838 -0.448078 -0.434317 -0.426768 -0.415891 -0.405062 -0.402177 -0.395826 -0.390856 -0.372653 -0.369566 -0.365732 -0.365373 -0.362009 -0.355861 -0.348003 -0.335487 -0.331474 -0.321888 -0.319520 -0.307553 -0.302050 -0.300243 -0.295600 -0.293843 -0.290211 -0.226128 -0.223085 -0.221758 -0.215643 -0.149512 -0.147522 -0.044351 -0.036223 -0.036066 -0.033628 0.051377 0.068232 0.076772 0.082246 0.087328 0.088551 0.095055 0.098659 0.104384 0.108215 0.111814 0.116993 0.124140 0.131022 0.132306 0.138887 0.141472 0.144635 0.147830 0.156470 0.162823 0.167280 0.170660 0.180843 0.183690 0.186500 0.189531 0.199698 0.209474 0.218899 0.222555 0.231581 0.233141 0.239245 0.251307 0.261380 0.270119 0.272790 0.277521 0.283160 0.288576 0.293605 0.297535 0.298037 0.310459 0.316872 0.328088 0.333955 0.335995 0.346039 0.346476 0.350001 0.359297 0.367119 0.368275 0.371502 0.374965 0.379228 0.383820 0.389658 0.401064 0.405175 0.407788 0.413399 0.417088 0.421349 0.425771 0.438082 0.442970 0.450291 0.461491 0.465917 0.470625 0.478741 0.493135 0.497755 0.505887 0.519726 0.540018 0.551882 0.576065 0.580878 0.595645 0.615175 0.617216 0.627381 0.630690 0.635257 0.653653 0.658608 0.668203 0.677103 0.718106 0.724448 0.753936 0.756219 0.782653 0.809633 0.849789 0.852489 0.875488 0.907533 0.910444 0.916767 0.916962 0.930565 0.933571 0.948980 0.966673 0.974077 0.983029 1.012816 1.031770 1.044281 1.049190 1.060964 1.073427 1.089884 1.106220 1.113632 1.128842 1.144869 1.155528 1.161978 1.177912 1.188286 1.219315 1.232177 1.250980 1.259827 1.289853 1.318725 1.332179 1.367524 1.383875 1.418028 1.492702 1.504111 1.580505 1.692528 22.318523 22.357877 22.504546 22.540650 22.552155 22.557962 22.559673 22.583223 22.629922 22.636454 22.661034 22.676074 22.683636 22.692925 22.711967 22.780382 22.782329 31.465578 41.565911</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">29.121571 22.050804 15.958283 15.955450 15.955324 15.954944 15.955448 15.954938 15.955906 15.956331 15.955929 15.955779 15.955776 15.956053 15.956356 15.954981 15.954656 15.954344 15.955278 2.048371 1.501361 1.492117 1.945997 1.609919 1.588871 1.597076 1.609320 1.602174 1.543165 1.501279 1.601856 1.443536 1.430375 1.505527 1.462034 1.429642 1.049214 1.031620 1.183001 1.311287 1.286776 1.139791 1.295040 1.296861 1.315191 1.345381 1.219113 1.186776 1.227948 1.190904 1.167773 1.239926 1.196006 1.227857 1.387581 1.313127 1.107448 1.283653 1.351035 1.390107 1.369875 1.466411 1.380957 1.147710 1.135085 1.188341 1.212137 2.267813 2.270260 1.476093 1.374184 1.377025 1.432302 1.963244 1.351782 1.592324 1.647308 1.741252 1.299905 1.420485 1.351760 1.363959 1.517150 1.218107 1.208459 1.410529 1.128241 1.125148 1.171892 1.198368 1.227227 1.229456 1.264296 1.337260 1.310664 1.289166 1.393611 1.302909 1.337842 1.324516 1.437169 1.238173 1.228160 1.244008 1.227838 1.307457 1.078734 1.240356 1.325901 1.329290 1.246946 1.330395 1.556950 1.413120 1.439475 1.445464 1.478539 1.570255 1.616309 1.421539 1.457836 2.078520 1.559555 1.781934 1.757993 1.888699 1.808415 1.835516 1.650911 1.676641 1.595358 1.872801 1.533533 1.676345 1.717003 2.081350 1.948495 1.832468 1.700243 1.881812 2.041723 2.089276 1.953124 1.857833 1.957931 2.145579 1.846720 1.828826 1.853136 1.927372 1.856800 1.954424 1.926479 2.159119 2.266736 2.212260 2.265230 2.325873 2.140365 2.754863 2.913271 2.375750 2.071591 1.870135 1.957804 2.781120 2.548375 2.455295 2.532435 2.380789 2.567680 2.716194 2.602947 2.777005 2.815730 2.927944 2.950731 2.967260 2.860279 2.952638 2.923780 2.911724 2.982245 2.878437 3.017962 2.975778 3.061401 2.962987 2.906265 2.868940 2.629198 2.769402 2.630838 2.639220 2.808858 2.676300 2.545672 2.662765 2.698758 2.699302 2.689364 2.695446 2.893529 2.774060 2.817768 2.767732 2.851128 2.837531 2.849353 2.944893 2.936646 4.346700 5.017525 57.407429 57.406877 57.408536 57.411789 57.406716 57.406360 57.405689 57.397824 57.402002 57.395066 57.389674 57.391819 57.395455 57.393037 57.392270 57.381082 57.381359 80.067542 105.846649</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.850255478491D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3058.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T22:23:08.000+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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.445475 0.052919 -0.023226 -0.574913 -0.597917 -0.623465 -0.802816 0.509860 0.472721 -0.401384 -0.377226 -0.431959 -0.427687 -0.261520 -0.240359 -0.234670 -0.246143 -0.240271 -0.247145 0.295318 0.222566 0.271391 0.272880 0.205324 0.247767 0.296873 0.202647 0.228806 0.249166 0.263926 0.231408 0.256469 0.268428 0.241261 0.229643 0.231183 0.231215 0.229217 0.232776 0.232413</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.91627 -9.91325 -9.90862 -9.90677 -9.90626 -9.90426 -9.90309 -9.90284 -9.90269 -9.90252 -9.90225 -9.89867 -9.89656 -9.89529 -0.93821 -0.77783 -0.77613 -0.74769 -0.72270 -0.69752 -0.67444 -0.67199 -0.67020 -0.64542 -0.62117 -0.59106 -0.54655 -0.54408 -0.53787 -0.52442 -0.50628 -0.46773 -0.45484 -0.44808 -0.43432 -0.42677 -0.41589 -0.40506 -0.40218 -0.39583 -0.39086 -0.37265 -0.36957 -0.36573 -0.36537 -0.36201 -0.35586 -0.34800 -0.33549 -0.33147 -0.32189 -0.31952 -0.30755 -0.30205 -0.30024 -0.29560 -0.29384 -0.29021 -0.22613 -0.22309 -0.22176 -0.21564 -0.14951 -0.14752</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.04435 -0.03622 -0.03607 -0.03363 0.05138 0.06823 0.07677 0.08225 0.08733 0.08855 0.09506 0.09866 0.10438 0.10821 0.11181 0.11699 0.12414 0.13102 0.13231 0.13889 0.14147 0.14464 0.14783 0.15647 0.16282 0.16728 0.17066 0.18084 0.18369 0.18650 0.18953 0.19970 0.20947 0.21890 0.22256 0.23158 0.23314 0.23925 0.25131 0.26138 0.27012 0.27279 0.27752 0.28316 0.28858 0.29360 0.29754 0.29804 0.31046 0.31687 0.32809 0.33395 0.33599 0.34604 0.34648 0.35000 0.35930 0.36712 0.36828 0.37150 0.37497 0.37923 0.38382 0.38966 0.40106 0.40518 0.40779 0.41340 0.41709 0.42135 0.42577 0.43808 0.44297 0.45029 0.46149 0.46592 0.47063 0.47874 0.49313 0.49775 0.50589 0.51973 0.54002 0.55188 0.57607 0.58088 0.59565 0.61518 0.61722 0.62738 0.63069 0.63526 0.65365 0.65861 0.66820 0.67710 0.71811 0.72445 0.75394 0.75622 0.78265 0.80963 0.84979 0.85249 0.87549 0.90753 0.91044 0.91677 0.91696 0.93057 0.93357 0.94898 0.96667 0.97408 0.98303 1.01282 1.03177 1.04428 1.04919 1.06096 1.07343 1.08988 1.10622 1.11363 1.12884 1.14487 1.15553 1.16198 1.17791 1.18829 1.21932 1.23218 1.25098 1.25983 1.28985 1.31873 1.33218 1.36752 1.38387 1.41803 1.49270 1.50411 1.58050 1.69253 22.31852 22.35788 22.50455 22.54065 22.55216 22.55796 22.55967 22.58322 22.62992 22.63645 22.66103 22.67607 22.68364 22.69293 22.71197 22.78038 22.78233 31.46558 41.56591</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="232">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="232">-18.68261 -14.11829 -9.94629 -9.93877 -9.92560 -9.91627 -9.91325 -9.90862 -9.90677 -9.90626 -9.90426 -9.90309 -9.90284 -9.90269 -9.90252 -9.90225 -9.89867 -9.89656 -9.89529 -0.93821 -0.77783 -0.77613 -0.74769 -0.72270 -0.69752 -0.67444 -0.67199 -0.67020 -0.64542 -0.62117 -0.59106 -0.54655 -0.54408 -0.53787 -0.52442 -0.50628 -0.46773 -0.45484 -0.44808 -0.43432 -0.42677 -0.41589 -0.40506 -0.40218 -0.39583 -0.39086 -0.37265 -0.36957 -0.36573 -0.36537 -0.36201 -0.35586 -0.34800 -0.33549 -0.33147 -0.32189 -0.31952 -0.30755 -0.30205 -0.30024 -0.29560 -0.29384 -0.29021 -0.22613 -0.22309 -0.22176 -0.21564 -0.14951 -0.14752 -0.04435 -0.03622 -0.03607 -0.03363 0.05138 0.06823 0.07677 0.08225 0.08733 0.08855 0.09506 0.09866 0.10438 0.10821 0.11181 0.11699 0.12414 0.13102 0.13231 0.13889 0.14147 0.14464 0.14783 0.15647 0.16282 0.16728 0.17066 0.18084 0.18369 0.18650 0.18953 0.19970 0.20947 0.21890 0.22256 0.23158 0.23314 0.23925 0.25131 0.26138 0.27012 0.27279 0.27752 0.28316 0.28858 0.29360 0.29754 0.29804 0.31046 0.31687 0.32809 0.33395 0.33599 0.34604 0.34648 0.35000 0.35930 0.36712 0.36828 0.37150 0.37497 0.37923 0.38382 0.38966 0.40106 0.40518 0.40779 0.41340 0.41709 0.42135 0.42577 0.43808 0.44297 0.45029 0.46149 0.46592 0.47063 0.47874 0.49313 0.49775 0.50589 0.51973 0.54002 0.55188 0.57607 0.58088 0.59565 0.61518 0.61722 0.62738 0.63069 0.63526 0.65365 0.65861 0.66820 0.67710 0.71811 0.72445 0.75394 0.75622 0.78265 0.80963 0.84979 0.85249 0.87549 0.90753 0.91044 0.91677 0.91696 0.93057 0.93357 0.94898 0.96667 0.97408 0.98303 1.01282 1.03177 1.04428 1.04919 1.06096 1.07343 1.08988 1.10622 1.11363 1.12884 1.14487 1.15553 1.16198 1.17791 1.18829 1.21932 1.23218 1.25098 1.25983 1.28985 1.31873 1.33218 1.36752 1.38387 1.41803 1.49270 1.50411 1.58050 1.69253 22.31852 22.35788 22.50455 22.54065 22.55216 22.55796 22.55967 22.58322 22.62992 22.63645 22.66103 22.67607 22.68364 22.69293 22.71197 22.78038 22.78233 31.46558 41.56591</array>
                        <matrix cols="232"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                  <atom elementType="H"
                        id="a36"
                        x3="4.99521508"
                        y3="2.63628429"
                        z3="-0.18221771"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.35798646"
                        y3="1.55456825"
                        z3="-1.70203534"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.98663799"
                        y3="-0.94231839"
                        z3="1.79978765"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.7596461"
                        y3="0.86593124"
                        z3="0.07221543"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.92079332"
                        y3="0.34828854"
                        z3="-0.14458647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,18,16,17,14,15,12,13,10,11,5,4,3,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.4,19.1/rA:40O1N4CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176171</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21NO)]</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="0.58291"
                        y3="1.14842"
                        z3="-0.97721"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.65089"
                        y3="-0.23682"
                        z3="-0.63182"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.82685"
                        y3="-0.75128"
                        z3="-0.40701"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.49693"
                        y3="-0.41995"
                        z3="0.66682"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.51428"
                        y3="0.14573"
                        z3="0.65211"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28066"
                        y3="-0.98932"
                        z3="-1.79207"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.95554"
                        y3="-2.25377"
                        z3="-0.10705"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.95382"
                        y3="-0.05818"
                        z3="0.48383"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.02053"
                        y3="0.19885"
                        z3="0.4477"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.95573"
                        y3="-1.05339"
                        z3="0.61645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.3392"
                        y3="1.27883"
                        z3="0.19567"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5621"
                        y3="0.92777"
                        z3="-0.64554"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.91342"
                        y3="-0.47208"
                        z3="1.32163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.32301"
                        y3="-0.72505"
                        z3="0.47136"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.70534"
                        y3="1.60389"
                        z3="0.04409"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.95657"
                        y3="0.98092"
                        z3="-0.85864"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.31144"
                        y3="-0.42088"
                        z3="1.11143"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.70043"
                        y3="0.60688"
                        z3="0.18329"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.83805"
                        y3="0.30472"
                        z3="0.01883"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.27609"
                        y3="-0.51745"
                        z3="-1.3895"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.39841"
                        y3="-1.46641"
                        z3="1.0078"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.00381"
                        y3="0.25147"
                        z3="1.38648"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.06818"
                        y3="1.15092"
                        z3="0.51078"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.28458"
                        y3="-0.21938"
                        z3="1.67178"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.60248"
                        y3="-0.88128"
                        z3="-2.65149"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.23216"
                        y3="-0.48859"
                        z3="-2.01424"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.45217"
                        y3="-2.05354"
                        z3="-1.55368"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.48193"
                        y3="-2.53299"
                        z3="0.85181"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.54014"
                        y3="-2.88913"
                        z3="-0.90799"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.03136"
                        y3="-2.49253"
                        z3="-0.02059"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.66688"
                        y3="-2.08838"
                        z3="0.84201"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.55261"
                        y3="2.02817"
                        z3="0.06675"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.8810"
                        y3="1.46564"
                        z3="-1.31734"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.51186"
                        y3="-1.03053"
                        z3="2.17693"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.08782"
                        y3="-1.50192"
                        z3="0.58325"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.99521"
                        y3="2.63628"
                        z3="-0.18222"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.35799"
                        y3="1.55457"
                        z3="-1.70204"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.98664"
                        y3="-0.94232"
                        z3="1.79979"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.75965"
                        y3="0.86593"
                        z3="0.07222"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.92079"
                        y3="0.34829"
                        z3="-0.14459"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,18,16,17,14,15,12,13,10,11,5,4,3,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.4,19.1/rA:40O1N4CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22591.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=000176171-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000176171</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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">0.000417 0.000085 0.104638 0.027365</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.858138e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1356.7208929544</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="0.582913"
                                 y3="1.148422"
                                 z3="-0.977207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.65089"
                                 y3="-0.236819"
                                 z3="-0.631819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.826853"
                                 y3="-0.751284"
                                 z3="-0.407009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.496932"
                                 y3="-0.419952"
                                 z3="0.66682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.514283"
                                 y3="0.145734"
                                 z3="0.652109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.280662"
                                 y3="-0.989319"
                                 z3="-1.792066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.955535"
                                 y3="-2.253768"
                                 z3="-0.107051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.953818"
                                 y3="-0.058177"
                                 z3="0.483828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.020531"
                                 y3="0.198851"
                                 z3="0.447702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.955725"
                                 y3="-1.053386"
                                 z3="0.61645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.339198"
                                 y3="1.278826"
                                 z3="0.195673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.562104"
                                 y3="0.927766"
                                 z3="-0.645536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.913417"
                                 y3="-0.472083"
                                 z3="1.321625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.323014"
                                 y3="-0.725052"
                                 z3="0.471362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.705343"
                                 y3="1.603885"
                                 z3="0.044089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.956567"
                                 y3="0.980921"
                                 z3="-0.858643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.311436"
                                 y3="-0.420884"
                                 z3="1.111432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.700433"
                                 y3="0.606879"
                                 z3="0.183292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.838054"
                                 y3="0.30472"
                                 z3="0.018834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.276093"
                                 y3="-0.51745"
                                 z3="-1.389495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.398405"
                                 y3="-1.466414"
                                 z3="1.007798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.003809"
                                 y3="0.251467"
                                 z3="1.386479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.068175"
                                 y3="1.150922"
                                 z3="0.510779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.284582"
                                 y3="-0.219384"
                                 z3="1.671775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.602479"
                                 y3="-0.88128"
                                 z3="-2.651491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.23216"
                                 y3="-0.488594"
                                 z3="-2.014243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.452165"
                                 y3="-2.053541"
                                 z3="-1.553676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.481925"
                                 y3="-2.53299"
                                 z3="0.85181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.540137"
                                 y3="-2.889128"
                                 z3="-0.907991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.031359"
                                 y3="-2.492527"
                                 z3="-0.020592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.666879"
                                 y3="-2.088384"
                                 z3="0.842013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.552611"
                                 y3="2.028174"
                                 z3="0.066751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.880997"
                                 y3="1.46564"
                                 z3="-1.317343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.511855"
                                 y3="-1.030529"
                                 z3="2.176931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.087821"
                                 y3="-1.501916"
                                 z3="0.583247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.995215"
                                 y3="2.636284"
                                 z3="-0.182218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.357986"
                                 y3="1.554568"
                                 z3="-1.702035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.986638"
                                 y3="-0.942318"
                                 z3="1.799788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.759646"
                                 y3="0.865931"
                                 z3="0.072215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.920793"
                                 y3="0.348289"
                                 z3="-0.144586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,18,16,17,14,15,12,13,10,11,5,4,3,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.4,19.1/rA:40O1N4CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.429268 0.000000 2.433403 1.580803 0.000000 2.449092 1.560701 2.581253 0.000000 2.838712 2.546133 1.548849 3.063924 0.000000 2.391816 1.519553 2.533113 2.533194 3.882532 0.000000 3.833913 2.631362 1.537528 3.158536 2.578010 3.072244 0.000000 3.035077 2.565162 3.945562 1.512245 4.475916 2.974251 4.522477 0.000000 3.989594 3.851559 2.538801 4.564910 1.520982 4.992852 3.253813 5.979984 0.000000 4.331693 3.625864 4.900182 2.539575 5.600013 3.600141 5.107333 1.418396 7.089762 0.000000 2.998293 3.195140 4.673388 2.549857 5.004849 3.651460 5.569165 1.420960 6.455697 2.448749 0.000000 4.164116 4.371014 3.218338 5.397450 2.547357 5.333116 4.148051 6.686164 1.421192 7.876251 6.961239 0.000000 5.303551 4.970331 3.548663 5.450079 2.566280 6.077916 3.736922 6.930522 1.418146 7.922031 7.545454 2.439820 0.000000 5.298756 4.825362 6.212334 3.843201 6.894894 4.640426 6.487813 2.461294 8.394576 1.413624 2.833206 9.106294 9.278933 0.000000 4.271407 4.503735 6.029552 3.844166 6.417136 4.671682 6.851997 2.454315 7.862961 2.819683 1.412442 8.323665 8.956828 2.447045 0.000000 5.543280 5.742640 4.501005 6.777694 3.850874 6.607280 5.199650 8.090497 2.463008 9.259765 8.367798 1.411654 2.820098 10.504715 9.723966 0.000000 6.447363 6.214671 4.746189 6.822870 3.866575 7.225592 4.880373 8.296979 2.464316 9.301900 8.863470 2.822402 1.414659 10.658036 10.274958 2.443805 0.000000 5.275323 5.184025 6.693170 4.354033 7.244624 5.097476 7.250483 2.841921 8.734507 2.447062 2.455015 9.305080 9.740948 1.414026 1.415487 10.714345 11.098603 0.000000 6.552309 6.543929 5.138932 7.399125 4.372792 7.458553 5.513683 8.811636 2.851942 9.905539 9.230499 2.451433 2.450493 11.217605 10.623168 1.415709 1.413364 11.543614 0.000000 2.530023 2.089519 1.105339 3.453636 2.159790 2.630916 2.182251 4.648916 2.632764 5.628762 5.200027 2.804990 3.782553 6.859599 6.506366 4.009091 4.748469 7.239454 4.844672 0.000000 3.382697 2.181519 2.732190 1.105014 3.348027 2.842661 2.721001 2.162634 4.755398 2.619853 3.458694 5.750849 5.413191 4.029881 4.614251 7.061071 6.791601 4.846215 7.515404 3.714901 0.000000 2.562946 2.106301 2.751987 1.100856 2.625122 3.423353 3.513668 2.170989 4.132721 3.318041 2.815586 5.043216 4.970598 4.521787 4.163220 6.410831 6.356888 4.861302 6.977419 3.673584 1.802837 0.000000 2.222656 2.487276 2.125784 3.011938 1.108778 3.924380 3.462126 4.199890 2.173042 5.487232 4.420474 2.757997 3.374466 6.660941 5.810033 4.125992 4.564715 6.798330 4.869272 2.537269 3.630633 2.422599 0.000000 3.517888 3.008804 2.194032 2.964284 1.107155 4.378524 2.722354 4.404684 2.164900 5.410184 5.079651 3.445721 2.664064 6.734762 6.469380 4.618140 4.070644 7.189487 4.872474 3.075758 3.032222 2.353684 1.809000 0.000000 2.631216 2.120554 2.664130 3.467572 4.055763 1.100098 3.284099 4.004562 4.888546 4.685437 4.501337 4.963895 6.028798 5.662161 5.502335 6.130668 7.024667 6.019946 7.072319 2.292169 3.790287 4.213002 4.113500 4.763374 0.000000 2.544657 2.115396 3.465511 2.780894 4.641944 1.097924 4.112739 2.635604 5.841619 3.195342 3.038591 6.119880 6.992596 3.973352 3.838207 7.427832 8.165799 4.249487 8.360090 3.563563 3.283902 3.690724 4.467209 5.101635 1.793362 0.000000 3.367563 2.189142 2.864375 2.757031 4.301408 1.103998 2.815996 3.223021 5.392939 3.460863 4.210200 5.903880 6.289502 4.566085 5.149057 7.124807 7.450817 5.304967 7.821859 3.135271 2.628452 3.762791 4.569756 4.610580 1.816964 1.808196 0.000000 4.246408 2.959193 2.208637 2.900866 2.877708 3.532664 1.105299 4.250228 3.751104 4.683734 5.437043 4.868920 4.030285 6.091855 6.683853 5.941013 5.277554 6.966150 6.118379 3.117138 2.167385 3.201012 3.745824 2.582513 4.022088 4.445230 3.123610 0.000000 4.191401 2.920541 2.214400 3.567423 3.548698 2.775999 1.103514 4.707352 4.186391 5.089857 5.799927 4.875433 4.710872 6.400186 6.971993 5.872356 5.738954 7.235861 6.255205 2.529493 3.074461 4.184698 4.314364 3.786413 2.894273 3.830403 2.254857 1.796419 0.000000 4.583235 3.557566 2.152227 4.149330 2.771338 4.045644 1.105386 5.570681 2.905387 6.190487 6.566030 3.798966 3.070160 7.579762 7.884664 4.617793 4.041298 8.332376 4.724095 2.518978 3.724752 4.326846 3.805890 2.930693 4.056458 5.115465 3.831187 1.778614 1.780032 0.000000 4.826730 3.833623 4.851960 2.742814 5.645510 3.720262 4.721735 2.181397 7.078727 1.097967 3.444304 7.972964 7.765523 2.176888 3.917645 9.310031 9.135824 3.440014 9.836072 5.646276 2.358030 3.586543 5.746613 5.357110 4.801273 3.574345 3.262744 4.172571 4.626304 5.777312 0.000000 2.396565 3.038871 4.401206 2.732739 4.519497 3.765411 5.538260 2.165128 5.878049 3.430293 1.094012 6.253638 7.045247 3.926716 2.194263 7.638118 8.302559 3.455784 8.565970 4.822844 3.798672 2.701325 3.751909 4.727755 4.433596 3.281363 4.527379 5.534342 5.890252 6.438722 4.334590 0.000000 3.494995 3.980268 3.156417 5.163199 2.736567 4.855058 4.359611 6.293751 2.177064 7.538290 6.404291 1.097515 3.432902 8.677810 7.708772 2.180218 3.919816 8.753874 3.446344 2.552169 5.684761 4.886367 2.593723 3.784531 4.407107 5.518068 5.587198 5.142938 4.960968 4.250945 7.756841 5.635269 0.000000 5.609237 5.084043 3.736838 5.266990 2.774702 6.222769 3.639733 6.754035 2.177845 7.628917 7.496361 3.435661 1.097571 9.003177 8.888841 3.917631 2.178405 9.566711 3.442597 4.240433 5.066312 4.760205 3.675100 2.423610 6.345367 7.131153 6.293288 3.632329 4.669287 3.026287 7.378027 7.112403 4.340368 0.000000 6.305816 5.712887 7.025437 4.717403 7.778912 5.386432 7.116927 3.451991 9.266772 2.179017 3.929080 10.026680 10.081196 1.095886 3.442083 11.411487 11.462577 2.181066 12.075139 7.686879 4.708729 5.437528 7.632240 7.561885 6.398257 4.758140 5.134203 6.655584 6.933828 8.201647 2.504369 5.022550 9.636303 9.742475 0.000000 4.723786 5.227812 6.739631 4.722227 7.019438 5.434566 7.702576 3.445437 8.401789 3.915619 2.174370 8.738501 9.554434 3.439942 1.095942 10.111169 10.828059 2.179315 11.083155 7.122700 5.584381 4.907085 6.281022 7.143387 6.145461 4.555837 6.035608 7.601952 7.854747 8.700780 5.013583 2.529446 8.043235 9.559359 4.347922 0.000000 5.998717 6.360898 5.246448 7.516655 4.722379 7.109931 6.035642 8.744428 3.452975 9.945954 8.906084 2.175836 3.916199 11.135712 10.213813 1.096138 3.438048 11.257940 2.180361 4.588332 7.881519 7.190927 4.843754 5.578720 6.508607 7.866530 7.708347 6.856109 6.602167 5.502061 10.059397 8.119757 2.508260 5.013712 12.065285 10.519920 0.000000 7.432489 7.104028 5.615143 7.586851 4.743731 8.106619 5.537864 9.079934 3.453722 10.013152 9.719973 3.918570 2.178992 11.389475 11.130323 3.439062 1.096187 11.899609 2.179215 5.704496 7.445857 7.103682 5.498589 4.759028 7.951985 9.072009 8.235067 5.807819 6.386432 4.621814 9.768377 9.205760 5.015952 2.504909 12.148485 11.719037 4.346540 0.000000 6.271612 6.247289 7.771744 5.450065 8.325435 6.077562 8.323982 3.937985 9.810089 3.441212 3.447490 10.346860 10.828923 2.180472 2.183009 11.753696 12.183878 1.096074 12.610307 8.283927 5.920984 5.935867 7.845275 8.273216 6.955719 5.165866 6.271857 8.037461 8.267291 9.411144 4.345777 4.364629 9.758715 10.655052 2.513802 2.512390 12.266181 12.989304 0.000000 7.592040 7.609871 6.197905 8.491565 5.468647 8.471555 6.508180 9.902932 3.947807 10.992839 10.307720 3.444929 3.444865 12.306188 11.695262 2.183640 2.181568 12.628132 1.095869 5.844822 8.592450 8.071732 5.943640 5.948806 8.024714 9.379368 8.823874 7.124156 7.195584 5.656163 10.909150 9.623516 4.352446 4.348728 13.159675 12.133737 2.514582 2.513743 13.691945 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21NO</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="0.586616"
                                 y3="-1.432271"
                                 z3="0.595976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.639948"
                                 y3="-0.005616"
                                 z3="0.663923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.843684"
                                 y3="0.536401"
                                 z3="0.600731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.477045"
                                 y3="0.552442"
                                 z3="-0.529236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.528719"
                                 y3="-0.024796"
                                 z3="-0.669984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.269218"
                                 y3="0.387475"
                                 z3="1.990023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.987824"
                                 y3="2.060204"
                                 z3="0.74647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.938186"
                                 y3="0.168464"
                                 z3="-0.462068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.033257"
                                 y3="-0.150169"
                                 z3="-0.485501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.930159"
                                 y3="1.170075"
                                 z3="-0.305179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.337424"
                                 y3="-1.190807"
                                 z3="-0.572146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.562031"
                                 y3="-1.168565"
                                 z3="0.352983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.937109"
                                 y3="0.73465"
                                 z3="-1.126818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.30119"
                                 y3="0.828102"
                                 z3="-0.26444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.707318"
                                 y3="-1.531526"
                                 z3="-0.52424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.954742"
                                 y3="-1.295318"
                                 z3="0.545488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.333409"
                                 y3="0.610572"
                                 z3="-0.936531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.692421"
                                 y3="-0.526371"
                                 z3="-0.373117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.847263"
                                 y3="-0.404314"
                                 z3="-0.097746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.285292"
                                 y3="0.024941"
                                 z3="1.475468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.367019"
                                 y3="1.651682"
                                 z3="-0.554174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.986119"
                                 y3="0.111564"
                                 z3="-1.410429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.07262"
                                 y3="-1.023417"
                                 z3="-0.825282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.308049"
                                 y3="0.620804"
                                 z3="-1.541934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.596841"
                                 y3="0.029528"
                                 z3="2.783747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.226494"
                                 y3="-0.146096"
                                 z3="2.056057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.429613"
                                 y3="1.476992"
                                 z3="2.067719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.522132"
                                 y3="2.608579"
                                 z3="-0.092638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.573835"
                                 y3="2.442342"
                                 z3="1.695326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.066259"
                                 y3="2.302549"
                                 z3="0.735303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.630571"
                                 y3="2.223129"
                                 z3="-0.222382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.558481"
                                 y3="-1.953678"
                                 z3="-0.662358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.872291"
                                 y3="-1.869975"
                                 z3="0.839628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.54545"
                                 y3="1.519845"
                                 z3="-1.786161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.058197"
                                 y3="1.612191"
                                 z3="-0.14993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.007912"
                                 y3="-2.582295"
                                 z3="-0.605578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.346184"
                                 y3="-2.091638"
                                 z3="1.189044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.017185"
                                 y3="1.301065"
                                 z3="-1.443773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.754569"
                                 y3="-0.795409"
                                 z3="-0.344174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.928632"
                                 y3="-0.504341"
                                 z3="0.049102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,18,16,17,14,15,12,13,10,11,5,4,3,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.4,19.1/rA:40O1N4CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1658028 0.1460968 0.1416259</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= 12246 NPrTT= 61887 LenC2= 10660 LenP2D= 34195.</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= 232 RedAO= T EigKep= 1.03D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 221 222 222 222 222 MxSgAt= 40 MxSgA2= 40.</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">-788.831689739790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.891087937368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059398197578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.945238023463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054150086094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-786.048042865412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.897195158050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.050238530023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.002195664611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.153423537852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103185007829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.187314166462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033890628610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.237636288749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050322122288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239097179388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001460890639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239328199797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231020408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239347350427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019150631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239511479156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164128729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239511321928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000157228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239511964008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000642080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239512053910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239512070012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239512071008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239512071305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.239512071295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-789.239512071</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.850253128119e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.548163284266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.617177566428e+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=371777732.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183274 IEndB=      183274 NGot=   939524096 MDV=   574070917</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574070917 LenY=   574016652</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=  27028 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523460 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=371606221.</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= 27028 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.75D+02 8.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.01D+02 1.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.52D-01 5.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.90D-05 8.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.30D-08 1.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.18D-12 9.41D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 7.29D-16 1.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 551 with 123 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 196.93 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">290.729 -3.520 174.919 -0.820 -12.593 125.131</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">454.878 -4.790 372.208 -0.875 -43.564 218.442</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">PT3295.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T22:37:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.68262 -14.11829 -9.94629 -9.93877 -9.92560 -9.91628 -9.91326 -9.90864 -9.90678 -9.90627 -9.90426 -9.90309 -9.90285 -9.90269 -9.90252 -9.90225 -9.89868 -9.89658 -9.89529 -0.93822 -0.77784 -0.77613 -0.74769 -0.72271 -0.69753 -0.67444 -0.67199 -0.67021 -0.64542 -0.62117 -0.59106 -0.54655 -0.54408 -0.53787 -0.52442 -0.50628 -0.46774 -0.45484 -0.44808 -0.43432 -0.42677 -0.41589 -0.40506 -0.40218 -0.39583 -0.39086 -0.37265 -0.36957 -0.36573 -0.36537 -0.36201 -0.35586 -0.34801 -0.33549 -0.33148 -0.32189 -0.31953 -0.30756 -0.30205 -0.30024 -0.29560 -0.29384 -0.29021 -0.22613 -0.22309 -0.22176 -0.21565 -0.14952 -0.14752</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.04436 -0.03623 -0.03607 -0.03363 0.05138 0.06822 0.07676 0.08223 0.08733 0.08855 0.09505 0.09866 0.10438 0.10821 0.11180 0.11699 0.12414 0.13102 0.13230 0.13889 0.14147 0.14463 0.14783 0.15647 0.16283 0.16727 0.17066 0.18083 0.18369 0.18650 0.18953 0.19970 0.20946 0.21889 0.22254 0.23158 0.23314 0.23924 0.25130 0.26138 0.27011 0.27278 0.27752 0.28315 0.28854 0.29360 0.29753 0.29801 0.31044 0.31686 0.32808 0.33394 0.33598 0.34602 0.34647 0.34999 0.35930 0.36711 0.36827 0.37147 0.37496 0.37921 0.38381 0.38966 0.40097 0.40511 0.40777 0.41338 0.41709 0.42131 0.42576 0.43808 0.44297 0.45026 0.46147 0.46590 0.47062 0.47871 0.49313 0.49775 0.50586 0.51973 0.54003 0.55186 0.57607 0.58087 0.59564 0.61516 0.61725 0.62739 0.63070 0.63525 0.65367 0.65859 0.66819 0.67709 0.71813 0.72444 0.75397 0.75622 0.78264 0.80963 0.84980 0.85250 0.87549 0.90752 0.91043 0.91676 0.91696 0.93057 0.93357 0.94897 0.96668 0.97407 0.98303 1.01281 1.03177 1.04426 1.04918 1.06094 1.07343 1.08988 1.10622 1.11361 1.12884 1.14486 1.15552 1.16199 1.17791 1.18828 1.21931 1.23217 1.25097 1.25981 1.28985 1.31873 1.33218 1.36751 1.38388 1.41803 1.49270 1.50411 1.58049 1.69254 22.31851 22.35787 22.50454 22.54064 22.55215 22.55795 22.55967 22.58322 22.62991 22.63645 22.66103 22.67606 22.68363 22.69292 22.71196 22.78037 22.78232 31.46558 41.56590</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.441067 -0.013492 -0.010046 -0.498706 -0.599182 -0.591500 -0.749907 0.442429 0.487609 -0.434537 -0.365759 -0.405303 -0.442954 -0.231705 -0.237298 -0.233142 -0.229239 -0.235953 -0.244798 0.275370 0.205778 0.270826 0.272972 0.203173 0.245659 0.284310 0.206907 0.214959 0.231213 0.258687 0.226012 0.297371 0.257184 0.229964 0.224800 0.227342 0.224465 0.222958 0.227327 0.227270</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 N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.441067 -0.013492 0.265324 -0.022102 -0.123036 0.145377 -0.045048 0.442429 0.487609 -0.208525 -0.068388 -0.148118 -0.212989 -0.006905 -0.009956 -0.008677 -0.006281 -0.008626 -0.017528</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.34359121e-02 1.54965297e+00 2.18154744e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.90728552e+02 -3.52022625e+00 1.74919184e+02 -8.19741481e-01 -1.25929091e+01 1.25131466e+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">-2.7672 0.0008 0.0009 0.0009 6.2137 15.3170 28.0001 37.1216 39.8183</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">27.5784 37.0819 39.3449 55.5620 76.4952 97.1371 104.2054 145.6966 192.0884 225.1069 235.1506 240.7266 256.7333 284.7688 316.2282 367.4319 381.9883 393.0985 405.1894 406.0602 450.6020 460.9173 473.7374 491.3305 532.4809 567.0755 616.8623 617.5802 629.1684 682.2620 700.9803 708.7547 754.4733 766.6337 779.1964 817.3115 829.5045 844.9761 853.3394 856.5017 868.2972 903.3252 912.9601 923.6467 925.0565 971.7637 978.7477 989.3489 989.4351 994.7300 995.4603 1017.0103 1026.3764 1028.8704 1039.8265 1055.2779 1086.6136 1101.9454 1140.3715 1144.0088 1154.9802 1171.0461 1171.6253 1186.3200 1186.9139 1212.0404 1216.1046 1226.1968 1249.2114 1289.3539 1312.0172 1323.1952 1328.7354 1334.2115 1352.2886 1383.7124 1384.4486 1388.1803 1406.2113 1439.7043 1441.6351 1442.5274 1457.5600 1462.9827 1472.7938 1481.1494 1481.4697 1483.1471 1486.6044 1590.3809 1592.0595 1612.1484 1613.3195 2964.0037 2983.9810 3003.3609 3018.3609 3025.9533 3040.8665 3074.6851 3089.1823 3100.3300 3107.9570 3112.0694 3116.3975 3120.6425 3125.9067 3130.4911 3140.4946 3141.7269 3155.6412 3157.4615 3160.6005 3171.1291</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.3672 4.6019 3.8083 3.8785 3.4206 3.4126 4.0673 3.7411 1.1398 1.8200 2.6964 4.7968 2.4256 4.1060 2.2377 2.2296 2.6534 2.4181 2.7985 2.8433 3.2195 3.5077 3.7877 3.5499 3.1109 5.5926 6.1326 6.2414 3.8971 3.6208 1.6316 1.7529 1.9407 2.8695 2.2723 3.5696 3.2629 2.6602 1.4732 1.2738 2.3779 1.9061 1.5748 1.4745 1.5216 1.4132 1.3794 4.7487 5.6802 1.3934 1.3315 2.1947 2.1721 2.1896 1.7237 1.6690 1.5446 1.5538 1.6809 2.1328 1.6771 1.0545 1.0557 1.1155 1.1154 1.6197 2.2598 1.9268 1.4460 1.3658 1.4223 1.2973 1.2680 1.3337 1.2975 5.5920 5.1238 1.3553 1.1744 1.9350 1.7277 1.2345 1.1363 1.0556 1.0658 1.4300 1.7896 1.5127 1.2373 6.0522 6.0046 6.0912 6.1047 1.0582 1.0366 1.0365 1.0593 1.0892 1.0985 1.0974 1.0992 1.1010 1.0885 1.0869 1.0870 1.0991 1.0868 1.0910 1.0927 1.0959 1.1024 1.0980 1.1014 1.0978</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0020 0.0037 0.0035 0.0071 0.0118 0.0190 0.0260 0.0468 0.0248 0.0543 0.0878 0.1638 0.0942 0.1962 0.1318 0.1773 0.2281 0.2202 0.2707 0.2762 0.3851 0.4391 0.5008 0.5049 0.5197 1.0596 1.3749 1.4026 0.9089 0.9930 0.4724 0.5188 0.6509 0.9936 0.8129 1.4049 1.3228 1.1190 0.6321 0.5506 1.0563 0.9164 0.7734 0.7412 0.7672 0.7863 0.7785 2.7386 3.2764 0.8124 0.7774 1.3375 1.3482 1.3656 1.0981 1.0951 1.0746 1.1117 1.2879 1.6446 1.3182 0.8520 0.8538 0.9249 0.9258 1.4019 1.9691 1.7069 1.3295 1.3378 1.4425 1.3383 1.3190 1.3988 1.3980 6.3082 5.7863 1.5387 1.3683 2.3631 2.1156 1.5135 1.4224 1.3311 1.3622 1.8483 2.3142 1.9605 1.6111 9.0191 8.9671 9.3275 9.3617 5.4774 5.4380 5.5086 5.6859 5.8763 5.9845 6.1123 6.1804 6.2350 6.1951 6.2023 6.2201 6.3064 6.2566 6.2991 6.3496 6.3729 6.4681 6.4496 6.4824 6.5043</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.1484 0.1242 0.2400 2.4384 0.9748 4.1522 2.8761 1.7325 0.2937 2.0680 3.6642 12.3620 2.3613 11.1470 1.0360 4.2449 7.4012 2.6331 0.2986 0.0703 0.8978 7.7612 9.4992 31.7957 10.1243 1.0155 0.9910 0.0163 3.6505 11.4509 60.8174 58.5239 30.3629 16.9572 24.4935 1.2975 11.2926 7.0091 1.6030 0.2780 2.7875 0.4298 3.9169 2.7346 2.5039 0.9643 0.0255 0.4766 0.0072 0.3332 0.2142 4.7175 6.1169 8.8946 35.1763 3.7359 14.3778 8.1554 4.2188 10.1012 17.0264 0.1786 0.5944 0.1278 4.9625 14.2915 0.7449 28.9861 0.6864 43.3071 13.0329 1.9157 7.4883 0.5867 5.7894 2.1526 0.9642 25.6120 13.5763 13.6840 6.5591 2.6474 11.0721 21.6538 7.8716 4.1255 40.3040 14.6253 3.5411 2.8646 1.6311 3.6013 18.6583 35.4041 13.5929 22.2558 30.7889 5.9989 34.4465 28.6430 30.3257 3.9051 11.3404 11.3703 2.6447 15.9516 2.1014 10.3549 31.2226 40.5216 11.7833 24.0113 29.0254 15.0672</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,18,16,17,14,15,12,13,10,11,5,4,3,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.4,19.1/rA:40O1N4CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
