<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129908</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0427"
                        y3="-1.9303"
                        z3="-0.6561"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8878"
                        y3="0.8597"
                        z3="-0.8406"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.4273"
                        y3="-2.9578"
                        z3="-1.5201"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.6102"
                        y3="-0.0895"
                        z3="0.8133"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.2963"
                        y3="-2.3031"
                        z3="-0.2551"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.6556"
                        y3="-0.8271"
                        z3="-0.4419"/>
                  <atom elementType="C" id="a7" x3="3.0104" y3="1.2974" z3="0.6175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8758"
                        y3="-2.5181"
                        z3="0.2623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6048"
                        y3="-0.1325"
                        z3="-0.2418"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2191"
                        y3="-1.4683"
                        z3="-0.1444"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7948"
                        y3="0.3751"
                        z3="0.2694"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.4384"
                        y3="1.3655"
                        z3="0.0835"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8815"
                        y3="2.0541"
                        z3="1.9356"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.6135"
                        y3="2.0013"
                        z3="-0.7154"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7897"
                        y3="1.7599"
                        z3="-0.0439"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.0201"
                        y3="3.2139"
                        z3="-1.2964"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.1066"
                        y3="-2.3249"
                        z3="0.5139"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.6722"
                        y3="-0.5043"
                        z3="0.9275"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.3116"
                        y3="-1.8540"
                        z3="1.0411"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.1326"
                        y3="3.9831"
                        z3="-0.3083"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0107"
                        y3="-2.7748"
                        z3="0.4303"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9892"
                        y3="-0.3716"
                        z3="-1.1853"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.6563"
                        y3="-0.8214"
                        z3="-0.8871"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3404"
                        y3="1.7747"
                        z3="-0.1066"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.2198"
                        y3="-0.5373"
                        z3="1.4971"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.7646"
                        y3="-2.0894"
                        z3="1.2660"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.6571"
                        y3="-3.5910"
                        z3="0.3147"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.8152"
                        y3="2.3937"
                        z3="0.1417"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.1242"
                        y3="0.7381"
                        z3="0.6642"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.5066"
                        y3="1.0794"
                        z3="-0.9706"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.8545"
                        y3="2.0078"
                        z3="2.3153"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.1368"
                        y3="3.1109"
                        z3="1.8022"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.5458"
                        y3="1.6422"
                        z3="2.7037"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5510"
                        y3="2.4899"
                        z3="0.1930"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.4218"
                        y3="2.9499"
                        z3="-2.1768"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.8155"
                        y3="3.8808"
                        z3="-1.6496"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.8680"
                        y3="-3.3810"
                        z3="0.6182"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.6123"
                        y3="-0.1530"
                        z3="1.3420"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.2318"
                        y3="-3.9005"
                        z3="-1.3835"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.9820"
                        y3="-2.5446"
                        z3="1.5464"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.7142"
                        y3="4.3208"
                        z3="0.5562"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.3012"
                        y3="4.8622"
                        z3="-0.7947"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.6822"
                        y3="3.3558"
                        z3="0.0612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
               </bondArray>
               <formula concise="C 16 H 23 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H23NO3/c1-4-14-8-12-6-5-7-15(16(12)20-14)19-10-13(18)9-17-11(2)3/h5-8,11,13,17-18H,4,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,16,19,18,17,15,6,8,7,11,5,14,10,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3/rA:43OOONCCCCC3C3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s1s5;s2;s1s9;s9;s7;s7;s2;s11s14;s14;s10;s11;s17s18;s16;s5;s6;s6;s7;s4;s8;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s17;s18;s3;s19;s20;s20;s20;/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-18420.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=000129908.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129908</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 10 9 14 5 39 6 7 25 6 8 21 22 23 12 13 24 26 27 10 11 17 15 18 28 29 30 31 32 33 15 16 34 20 35 36 19 37 19 38 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4257 1.3635 1.3628 1.3585 1.4304 0.9724 1.4566 1.4567 1.0197 1.5305 1.527 1.0967 1.0974 1.0953 1.5261 1.5253 1.0959 1.0971 1.0962 1.3938 1.3911 1.3981 1.4198 1.4058 1.0966 1.096 1.0944 1.0959 1.0954 1.0959 1.3757 1.4697 1.081 1.5348 1.0967 1.0964 1.397 1.0877 1.4017 1.0858 1.0871 1.0953 1.0943 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">8 9 5 6 6 7 3 3 3 6 6 8 4 4 4 5 5 22 4 4 4 12 12 13 1 1 1 5 5 26 2 2 10 1 1 9 9 9 15 7 7 7 28 28 29 7 7 7 31 31 32 2 2 15 11 11 14 14 14 14 20 20 35 10 10 19 11 11 19 17 17 18 16 16 16 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">10 14 39 7 25 25 6 8 21 8 21 21 5 22 23 22 23 23 12 13 24 13 24 24 5 26 27 26 27 27 10 11 11 9 17 17 15 18 18 28 29 30 29 30 30 31 32 33 32 33 33 15 16 16 14 34 34 20 35 36 35 36 36 19 37 37 19 38 38 18 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">116.9867 106.8746 107.5225 110.9609 109.6864 110.1215 108.1774 108.6875 107.2292 113.298 109.7643 109.4918 112.077 110.7723 112.0933 109.9021 105.6113 106.0999 110.2787 109.448 109.6033 111.058 108.7495 107.6522 108.8441 111.2809 107.8053 110.4425 109.8519 108.5724 125.6551 110.2359 124.109 122.4974 121.1156 116.3869 105.7677 118.5342 135.6981 110.1687 111.9981 112.5622 107.0746 105.9517 108.7657 110.9548 110.7134 111.5919 107.5401 108.0196 107.8611 110.7469 116.1809 133.0721 106.3749 127.4271 126.1979 113.1075 109.8159 109.6505 108.7838 108.7863 106.4738 121.2441 120.0506 118.7042 118.6683 121.1102 120.2215 121.0574 119.552 119.3905 110.8307 110.2226 111.1727 108.2779 107.8221 108.4143</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">10 10 10 8 8 14 14 9 9 39 39 39 7 7 7 25 25 25 6 6 6 25 25 25 3 3 3 8 8 8 21 21 21 3 3 3 6 6 6 21 21 21 4 4 4 13 13 13 24 24 24 4 4 4 12 12 12 24 24 24 2 2 11 11 2 2 10 10 1 1 9 9 9 9 18 18 9 9 15 15 2 2 16 16 2 2 2 15 15 15 14 14 14 35 35 35 36 36 36 10 10 37 37 11 11 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">8 8 8 10 10 9 9 14 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">5 26 27 9 17 10 11 15 16 6 8 21 5 22 23 5 22 23 12 13 24 12 13 24 4 22 23 4 22 23 4 22 23 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 17 1 17 15 18 15 18 19 37 19 37 14 34 14 34 19 38 19 38 11 34 11 34 20 35 36 20 35 36 41 42 43 41 42 43 41 42 43 18 40 18 40 17 40 17 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-150.7013 -28.7645 90.189 119.8988 -59.9999 -179.9751 -0.0056 -0.0059 179.9134 177.7711 -58.8265 59.4471 177.5966 -59.2603 59.0383 55.7045 178.8476 -62.8538 -60.4435 177.0973 59.2492 61.1941 -61.2651 -179.1132 -177.337 59.0305 -55.01 62.0944 -61.5381 -175.5787 -60.6415 175.7259 61.6854 -61.6675 175.8881 56.155 58.6117 -63.8327 176.4342 -178.5017 59.0539 -60.6792 -167.7494 -48.6881 74.2386 -46.2415 72.8198 -164.2535 72.0425 -168.8962 -45.9695 -58.2542 -177.5835 62.2639 179.7529 60.4236 -59.729 60.8075 -58.5218 -178.6744 0.0777 179.9809 -179.8876 0.0156 0.0144 -179.9864 179.9844 -0.0164 179.8945 -0.4936 -0.0102 179.6017 -0.0173 -179.9557 179.9837 0.0453 0.0113 -179.9734 -179.9898 0.0255 0.0146 179.954 -179.8862 0.0532 -89.8911 31.8359 148.4983 90.0056 -148.2675 -31.605 -61.3939 178.754 58.5097 176.301 56.449 -63.7954 60.7015 -59.1505 -179.3949 0.0064 179.9087 -179.6106 0.2917 -0.0068 -179.9092 179.9781 0.0757</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">239</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69867 LenC2= 12469 LenP2D= 39196.</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= 246 RedAO= T EigKep= 4.84D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 19 out of a maximum of 239</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="123">0.00278 0.00306 0.00329 0.00395 0.00418 0.00465 0.00661 0.00900 0.00944 0.01249 0.01735 0.01804 0.01939 0.02039 0.02077 0.02099 0.02109 0.02124 0.02133 0.02167 0.02228 0.02281 0.02435 0.03012 0.03983 0.04166 0.04479 0.04671 0.05014 0.05231 0.05453 0.05521 0.05541 0.05566 0.05577 0.05602 0.05634 0.05710 0.05839 0.06178 0.06639 0.07454 0.09061 0.09668 0.11020 0.12346 0.12723 0.13000 0.13062 0.15863 0.15951 0.15961 0.15988 0.15989 0.16000 0.16002 0.16004 0.16016 0.16021 0.16044 0.16102 0.16128 0.16785 0.17468 0.18003 0.18604 0.20601 0.21801 0.22089 0.22355 0.22709 0.23436 0.23593 0.24160 0.24678 0.24986 0.25254 0.26119 0.26690 0.29066 0.29783 0.30092 0.30174 0.33369 0.33793 0.33995 0.34007 0.34059 0.34079 0.34105 0.34145 0.34153 0.34178 0.34178 0.34209 0.34217 0.34287 0.34303 0.34342 0.34500 0.34662 0.35158 0.35240 0.35324 0.35866 0.35913 0.37240 0.37934 0.39556 0.40499 0.42005 0.42146 0.43307 0.44465 0.44626 0.45708 0.45781 0.46351 0.47584 0.49490 0.51318 0.52138 0.53400</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.37155308D-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">0.00277554 0.00000235 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="229">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="229">2.79961 2.63977 2.66224 2.70149 2.77571 1.87799 2.79583 2.81281 1.94822 2.92773 2.89853 2.09004 2.09127 2.10259 2.93651 2.91411 2.09590 2.09067 2.09197 2.66527 2.68646 2.67506 2.75176 2.68339 2.09062 2.09314 2.08873 2.08576 2.08789 2.09407 2.61130 2.82899 2.05665 2.93280 2.09404 2.08814 2.69147 2.06621 2.66123 2.06757 2.07028 2.08707 2.08770 2.08513 2.06273 1.84624 1.86454 2.03964 1.95116 1.93506 1.93678 1.93127 1.83305 1.95351 1.91008 1.89473 1.92701 1.89022 1.99969 1.89619 1.87416 1.87376 1.98851 1.89937 1.85288 1.93989 1.88784 1.89114 1.82818 1.92982 1.90407 1.91467 1.94207 1.94194 2.20309 1.92696 2.15312 2.05014 2.19698 2.03605 1.84436 2.08376 2.35506 1.93835 1.92930 1.94056 1.88376 1.88267 1.88714 1.92757 1.93670 1.93310 1.89871 1.88777 1.87845 1.92552 2.01576 2.34190 1.88170 2.21169 2.18979 1.97758 1.90775 1.88627 1.90200 1.92122 1.86572 2.10591 2.09552 2.08175 2.05633 2.11568 2.11118 2.13120 2.06459 2.08739 1.93677 1.92703 1.92960 1.89117 1.88682 1.89110 -3.13998 -1.07860 1.06247 -3.09300 0.05351 3.13537 0.00128 -0.00003 3.13910 -1.36383 0.81574 2.85710 -2.71922 -0.64510 1.44558 1.30824 -2.90083 -0.81014 -1.08690 3.02101 0.98882 1.17646 -0.99882 -3.03100 -2.96340 1.24930 -0.77214 1.15282 -0.91766 -2.93910 -0.94845 -3.01893 1.24281 -0.94736 -3.01901 1.10763 1.22268 -0.84897 -3.00551 -2.95031 1.26123 -0.89532 3.07124 -1.12149 0.97467 -1.05851 1.03195 3.12810 1.01552 3.10598 -1.08105 -0.97673 -3.08375 1.11422 3.10284 0.99582 -1.08940 1.03079 -1.07623 3.12174 0.01306 -3.13299 -3.13695 0.00018 -0.00198 3.13637 -3.13632 0.00203 3.13483 -0.00410 -0.00188 -3.14081 0.00191 -3.14153 -3.13569 0.00405 -0.00246 3.14154 3.13472 -0.00446 -0.00118 -3.14096 -3.13967 0.00374 -1.08400 1.04079 3.06530 2.05437 -2.10402 -0.07951 -1.06446 3.12150 1.02901 3.09072 0.99350 -1.09900 1.04986 -1.04737 -3.13986 0.00141 -3.14017 3.14036 -0.00122 0.00082 -3.14077 3.14001 -0.00158</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000183 0.000026 0.009864 0.002776</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">-5.496276e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 10 9 14 5 39 6 7 25 6 8 21 22 23 12 13 24 26 27 10 11 17 15 18 28 29 30 31 32 33 15 16 34 20 35 36 19 37 19 38 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4815 1.3969 1.4088 1.4296 1.4688 0.9938 1.4795 1.4885 1.031 1.5493 1.5338 1.106 1.1066 1.1126 1.5539 1.5421 1.1091 1.1063 1.107 1.4104 1.4216 1.4156 1.4562 1.42 1.1063 1.1076 1.1053 1.1037 1.1049 1.1081 1.3818 1.497 1.0883 1.552 1.1081 1.105 1.4243 1.0934 1.4083 1.0941 1.0955 1.1044 1.1048 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">8 9 5 6 6 7 3 3 3 6 6 8 4 4 4 5 5 22 4 4 4 12 12 13 1 1 1 5 5 26 2 2 10 1 1 9 9 9 15 7 7 7 28 28 29 7 7 7 31 31 32 2 2 15 11 11 14 14 14 14 20 20 35 10 10 19 11 11 19 17 17 18 16 16 16 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">10 14 39 7 25 25 6 8 21 8 21 21 5 22 23 22 23 23 12 13 24 13 24 24 5 26 27 26 27 27 10 11 11 9 17 17 15 18 18 28 29 30 29 30 30 31 32 33 32 33 33 15 16 16 14 34 34 20 35 36 35 36 36 19 37 37 19 38 38 18 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">118.1856 105.7817 106.83 116.8627 111.7932 110.871 110.9695 110.6535 105.0259 111.9279 109.4397 108.5602 110.4094 108.3017 114.5735 108.6439 107.3813 107.3583 113.9331 108.8262 106.1623 111.1473 108.1652 108.3545 104.7467 110.5704 109.0954 109.7023 111.2724 111.2651 126.2275 110.4065 123.3645 117.4646 125.8777 116.6571 105.6741 119.3904 134.9352 111.0594 110.5406 111.1859 107.9312 107.8692 108.1252 110.4418 110.965 110.7583 108.788 108.1613 107.6271 110.3241 115.4947 134.181 107.8135 126.7205 125.4659 113.3069 109.3058 108.0751 108.9766 110.0775 106.8979 120.66 120.0645 119.2754 117.819 121.2193 120.9616 122.1088 118.2923 119.5989 110.9688 110.4104 110.558 108.3558 108.1068 108.3522</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">10 10 10 8 8 14 14 9 9 39 39 39 7 7 7 25 25 25 6 6 6 25 25 25 3 3 3 8 8 8 21 21 21 3 3 3 6 6 6 21 21 21 4 4 4 13 13 13 24 24 24 4 4 4 12 12 12 24 24 24 2 2 11 11 2 2 10 10 1 1 9 9 9 9 18 18 9 9 15 15 2 2 16 16 2 2 2 15 15 15 14 14 14 35 35 35 36 36 36 10 10 37 37 11 11 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">8 8 8 10 10 9 9 14 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">5 26 27 9 17 10 11 15 16 6 8 21 5 22 23 5 22 23 12 13 24 12 13 24 4 22 23 4 22 23 4 22 23 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 17 1 17 15 18 15 18 19 37 19 37 14 34 14 34 19 38 19 38 11 34 11 34 20 35 36 20 35 36 41 42 43 41 42 43 41 42 43 18 40 18 40 17 40 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-179.9074 -61.7992 60.875 -177.2159 3.0659 179.6437 0.0736 -0.0019 179.8569 -78.1415 46.7384 163.6998 -155.7999 -36.9617 82.8257 74.9566 -166.2051 -46.4178 -62.275 173.091 56.6554 67.4059 -57.228 -173.6636 -169.7905 71.5798 -44.2402 66.0517 -52.578 -168.398 -54.3424 -172.9722 71.2078 -54.2797 -172.9765 63.4627 70.0546 -48.6423 -172.2031 -169.0402 72.2629 -51.2979 175.9692 -64.2564 55.8445 -60.6482 59.1262 179.2271 58.185 177.9593 -61.9398 -55.9623 -176.6857 63.84 177.7794 57.056 -62.4183 59.06 -61.6634 178.8623 0.7485 -179.5069 -179.734 0.0106 -0.1132 179.701 -179.698 0.1163 179.6128 -0.2347 -0.1075 -179.9549 0.1093 -179.9966 -179.662 0.232 -0.1412 179.9969 179.6061 -0.2557 -0.0678 180.0365 -179.8901 0.2142 -62.1085 59.633 175.6288 117.7068 -120.5516 -4.5558 -60.9891 178.8488 58.9578 177.0852 56.9231 -62.9679 60.1523 -60.0098 -179.9008 0.0809 -179.9188 179.9296 -0.0701 0.0472 -179.9531 179.9095</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0427"
                                 y3="-1.9303"
                                 z3="-0.6561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.8878"
                                 y3="0.8597"
                                 z3="-0.8406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.4273"
                                 y3="-2.9578"
                                 z3="-1.5201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.6102"
                                 y3="-0.0895"
                                 z3="0.8133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.2963"
                                 y3="-2.3031"
                                 z3="-0.2551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.6556"
                                 y3="-0.8271"
                                 z3="-0.4419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.0104" y3="1.2974" z3="0.6175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8758"
                                 y3="-2.5181"
                                 z3="0.2623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6048"
                                 y3="-0.1325"
                                 z3="-0.2418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2191"
                                 y3="-1.4683"
                                 z3="-0.1444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7948"
                                 y3="0.3751"
                                 z3="0.2694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.4384"
                                 y3="1.3655"
                                 z3="0.0835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.8815"
                                 y3="2.0541"
                                 z3="1.9356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.6135"
                                 y3="2.0013"
                                 z3="-0.7154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7897"
                                 y3="1.7599"
                                 z3="-0.0439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.0201"
                                 y3="3.2139"
                                 z3="-1.2964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.1066"
                                 y3="-2.3249"
                                 z3="0.5139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.6722"
                                 y3="-0.5043"
                                 z3="0.9275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.3116"
                                 y3="-1.8540"
                                 z3="1.0411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.1326"
                                 y3="3.9831"
                                 z3="-0.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.0107"
                                 y3="-2.7748"
                                 z3="0.4303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9892"
                                 y3="-0.3716"
                                 z3="-1.1853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.6563"
                                 y3="-0.8214"
                                 z3="-0.8871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.3404"
                                 y3="1.7747"
                                 z3="-0.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.2198"
                                 y3="-0.5373"
                                 z3="1.4971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.7646"
                                 y3="-2.0894"
                                 z3="1.2660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.6571"
                                 y3="-3.5910"
                                 z3="0.3147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.8152"
                                 y3="2.3937"
                                 z3="0.1417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.1242"
                                 y3="0.7381"
                                 z3="0.6642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.5066"
                                 y3="1.0794"
                                 z3="-0.9706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.8545"
                                 y3="2.0078"
                                 z3="2.3153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.1368"
                                 y3="3.1109"
                                 z3="1.8022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.5458"
                                 y3="1.6422"
                                 z3="2.7037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.5510"
                                 y3="2.4899"
                                 z3="0.1930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.4218"
                                 y3="2.9499"
                                 z3="-2.1768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.8155"
                                 y3="3.8808"
                                 z3="-1.6496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.8680"
                                 y3="-3.3810"
                                 z3="0.6182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.6123"
                                 y3="-0.1530"
                                 z3="1.3420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.2318"
                                 y3="-3.9005"
                                 z3="-1.3835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.9820"
                                 y3="-2.5446"
                                 z3="1.5464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.7142"
                                 y3="4.3208"
                                 z3="0.5562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.3012"
                                 y3="4.8622"
                                 z3="-0.7947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.6822"
                                 y3="3.3558"
                                 z3="0.0612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23NO3/c1-4-14-8-12-6-5-7-15(16(12)20-14)19-10-13(18)9-17-11(2)3/h5-8,11,13,17-18H,4,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,16,19,18,17,15,6,8,7,11,5,14,10,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3/rA:43OOONCCCCC3C3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s1s5;s2;s1s9;s9;s7;s7;s2;s11s14;s14;s10;s11;s17s18;s16;s5;s6;s6;s7;s4;s8;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s17;s18;s3;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.921016 0.000000 2.811255 5.101462 0.000000 3.547613 3.984014 3.702074 0.000000 2.402229 4.525992 1.430391 2.477910 0.000000 2.922970 3.944609 2.398858 1.456586 1.530545 0.000000 4.621853 4.184925 4.797506 1.456705 3.772926 2.400357 0.000000 1.425696 3.966889 2.403630 3.034772 1.527006 2.554029 4.386425 0.000000 2.417413 1.362759 5.086669 4.345263 4.464332 4.321287 4.907452 3.478301 0.000000 1.363524 2.452354 4.172217 4.181126 3.614856 3.938647 5.110603 2.378254 1.393776 0.000000 3.707489 2.259112 6.448322 5.452129 5.776431 5.626552 5.888307 4.673752 1.391073 2.460119 0.000000 5.611556 5.429383 5.030604 2.447846 4.261674 2.874355 1.526099 5.273181 6.234588 6.331640 7.303056 0.000000 5.580618 4.831304 6.104695 2.434786 4.911906 3.742306 1.525319 5.265717 5.445106 5.792117 6.149443 2.515628 0.000000 4.234195 1.358516 6.447347 4.954595 5.833204 5.128339 4.863389 5.251427 2.185744 3.538321 2.238264 6.137424 5.218775 0.000000 4.640945 2.249959 7.186999 5.771827 6.513062 6.041710 5.855981 5.641891 2.241502 3.591401 1.419808 7.239973 6.013941 1.375730 0.000000 5.275234 2.401565 7.072799 5.342505 6.520744 5.529071 4.856019 6.235367 3.557028 4.825941 3.695954 5.925869 5.197446 1.469722 2.610432 0.000000 2.405056 3.669035 5.009388 5.228275 4.469605 5.082864 6.270206 2.999223 2.372657 1.398134 2.797034 7.526043 6.788079 4.524415 4.178918 5.927561 0.000000 4.208864 3.569252 7.015291 6.297114 6.344857 6.482323 6.928157 5.018185 2.404088 2.845341 1.405799 8.366022 7.107226 3.635299 2.617064 5.079801 2.436545 0.000000 3.684022 4.096312 6.380681 6.183289 5.773246 6.233882 7.076612 4.310670 2.742729 2.435720 2.414848 8.446578 7.377524 4.564228 3.809183 6.033116 1.397037 1.401652 0.000000 5.924301 3.257192 7.496509 5.036567 6.739339 5.561469 4.236572 6.603640 4.371494 5.561035 4.520919 5.281986 4.223852 2.507255 3.474580 1.534818 6.660597 5.847455 6.782231 0.000000 3.349134 5.479332 2.043992 2.741884 1.096650 2.163415 4.076501 2.156830 5.360626 4.464127 6.606935 4.393254 5.059733 6.745887 7.377873 7.422491 5.137719 7.075559 6.418133 7.489665 0.000000 2.614998 3.148340 2.644325 2.111782 2.165704 1.097366 2.660545 2.818274 3.723466 3.546747 5.055726 3.259747 4.052189 4.339459 5.355742 4.682311 4.845435 6.044252 5.937411 4.922863 3.070667 0.000000 3.868543 4.845318 2.544668 2.126350 2.108189 1.095279 2.677746 3.454141 5.345107 4.973893 6.662267 2.517196 4.103224 5.980628 6.994642 6.190306 6.118360 7.556470 7.303140 6.146055 2.442972 1.752274 0.000000 4.439385 3.434713 4.939847 2.096247 4.080741 2.642185 1.095918 4.550744 4.384096 4.815446 5.335779 2.145970 2.131064 4.006908 5.130504 3.844461 6.080095 6.512646 6.813940 3.321663 4.629850 2.427661 3.013388 0.000000 4.149774 4.928370 3.948465 1.019666 2.653508 2.040105 2.045402 3.307965 5.144356 4.823393 6.206056 2.665314 2.649921 5.890708 6.615580 6.312836 5.703747 6.915576 6.678385 5.910336 2.487608 2.955859 2.440421 2.947973 0.000000 2.090817 3.983137 3.358726 2.758764 2.169221 2.843625 4.115165 1.097070 3.423007 2.511983 4.442556 5.179908 4.700875 5.129828 5.400555 6.154351 2.977399 4.723592 4.089181 6.337085 2.492616 3.234092 3.821726 4.393000 2.913834 0.000000 2.046973 4.850790 2.626983 4.040260 2.161096 3.493650 5.433798 1.096216 4.169785 2.869975 5.258100 6.238475 6.280321 6.122953 6.375042 7.191336 3.046429 5.352203 4.392654 7.640599 2.493788 3.793287 4.255609 5.639302 4.158195 1.780823 0.000000 6.552301 5.986842 6.091157 3.388120 5.344365 3.921481 2.164616 6.297555 6.909787 7.170054 7.874208 1.096613 2.659436 6.497444 7.633522 6.065607 8.385406 9.002880 9.213943 5.216265 5.482053 4.170622 3.569082 2.563094 3.601829 6.145697 7.289469 0.000000 5.963255 6.198657 5.069922 2.650915 4.253355 3.125267 2.187041 5.367799 6.845307 6.764576 7.937140 1.095977 2.894480 6.992537 8.010948 6.908398 7.854236 8.887606 8.833106 6.253777 4.106344 3.805300 2.644485 3.068911 2.438669 5.230969 6.230429 1.763377 0.000000 5.463821 5.400437 4.574322 2.853938 4.103495 2.709330 2.192761 5.257828 6.272883 6.321157 7.439360 1.094363 3.469436 6.194405 7.386328 5.933519 7.584683 8.544218 8.589297 5.512920 4.365214 2.913555 2.083992 2.433590 3.218558 5.389456 6.187349 1.749237 1.780586 0.000000 5.285567 4.335672 6.300443 2.688076 5.038452 4.034919 2.173315 5.065218 4.804831 5.251706 5.335486 3.474193 1.095922 4.605671 5.214966 4.770994 6.140655 6.227443 6.574623 3.838444 5.269088 4.234842 4.637480 2.481136 3.001838 4.367604 6.064877 3.693129 3.876752 4.323505 0.000000 6.447182 5.315045 6.954868 3.390839 5.852377 4.558002 2.169856 6.258519 6.097569 6.613032 6.709542 2.773899 1.095354 5.489524 6.352691 5.185725 7.661650 7.758689 8.173822 3.987972 6.044789 4.729688 4.792202 2.462357 3.661876 5.740903 7.299112 2.467522 3.297724 3.700238 1.767596 0.000000 6.076870 5.729850 6.344409 2.729056 5.087351 4.096913 2.181231 5.513386 6.193078 6.363266 6.909021 2.781860 1.095871 6.199804 6.906643 6.270445 7.244497 7.737045 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7.027546 7.961763 6.948225 5.718169 6.085470 7.259896 2.888207 1.756962 0.000000 2.657083 4.590471 4.816744 5.561143 4.389296 5.301809 6.759158 2.898224 3.370701 2.158947 3.884444 7.911122 7.337139 5.550893 5.264671 6.919345 1.087730 3.409722 2.143491 7.622335 4.919807 5.214124 6.271792 6.694566 5.894472 3.003075 2.551929 8.845302 8.115415 7.940717 6.765820 8.282188 7.674052 6.122152 7.069923 7.607852 0.000000 5.294567 4.434096 8.100277 7.242103 7.409616 7.513926 7.793210 6.072783 3.399103 3.931057 2.175469 9.263090 7.834583 4.226902 2.983584 5.585792 3.417811 1.085822 2.162351 6.316528 8.112654 7.072117 8.589842 7.358975 7.843056 5.715459 6.375089 9.838910 9.800658 9.487954 6.887370 8.421008 8.463543 3.071071 6.290487 5.748330 4.298262 0.000000 3.095828 5.717180 0.972401 4.415069 1.956817 3.242222 5.623912 2.541343 5.497345 4.399963 6.802907 5.895077 6.848051 7.075587 7.684407 7.822859 4.990427 7.192504 6.387185 8.300457 2.272390 3.542778 3.428771 5.818089 4.537082 3.528825 2.336526 6.972600 5.837436 5.490410 6.980794 7.754189 7.010943 8.761469 7.389107 8.774969 4.591845 8.265217 0.000000 4.554828 5.182770 7.117112 7.072627 6.536113 7.138689 8.032277 5.024722 3.829747 3.413333 3.400709 9.398516 8.270862 5.602744 4.741240 7.072106 2.152080 2.154492 1.087057 7.801837 7.084951 6.916599 8.199693 7.833358 7.476470 4.776614 4.912564 10.185810 9.719942 9.566870 7.441793 9.095462 8.691169 5.231027 7.531718 7.496259 2.455629 2.481695 7.002435 0.000000 6.402877 3.736362 8.195002 5.528877 7.321022 6.233188 4.797640 7.027448 4.611058 5.853157 4.469866 5.958736 4.468751 2.793884 3.350527 2.179663 6.790132 5.671791 6.716381 1.095290 8.014878 5.688568 6.901203 4.031440 6.321612 6.616746 8.033391 5.870246 6.850863 6.332025 3.878482 4.224521 5.471221 3.395813 3.071507 2.504399 7.787992 5.985612 8.946012 7.667642 0.000000 6.802612 4.175624 8.136271 5.695303 7.457420 6.167317 4.694877 7.477716 5.374529 6.542892 5.554421 5.487674 4.690193 3.443416 4.443155 2.171274 7.691836 6.895883 7.844095 1.094342 8.195473 5.513127 6.600647 3.763572 6.551731 7.265395 8.533113 5.229391 6.511368 5.659144 4.498048 4.225112 5.756269 4.630637 2.467756 2.484838 8.640142 7.338951 8.992153 8.870583 1.774565 0.000000 5.383572 3.083611 6.738503 4.019071 5.893090 4.652319 3.157055 5.880529 4.182154 5.189331 4.584479 4.250980 3.169340 2.776331 3.822569 2.181980 6.344501 5.883166 6.637218 1.092673 6.568288 4.141923 5.214743 2.297316 4.863892 5.577503 6.951469 4.244267 5.191081 4.568659 2.876171 3.019291 4.256693 4.322862 2.528283 3.072616 7.224835 6.479495 7.559253 7.666505 1.768102 1.773969 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3682548 0.2743901 0.1811732</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-9.95351 -9.94725 -9.94383 -9.94179 -9.91776 -9.90350 -9.90316 -9.89984 -9.89510 -9.89374 -9.89211 -9.89172 -9.88541 -9.87383 -9.87338 -1.04305 -0.97838 -0.94005 -0.83536 -0.78223 -0.74114 -0.71778 -0.70702 -0.68454 -0.66339 -0.64660 -0.62012 -0.61041 -0.58856 -0.55770 -0.54535 -0.52680 -0.52121 -0.51697 -0.48570 -0.46148 -0.44399 -0.43217 -0.43091 -0.42677 -0.41525 -0.41315 -0.40951 -0.39898 -0.39165 -0.38505 -0.37766 -0.37015 -0.36275 -0.34871 -0.34162 -0.33752 -0.33326 -0.32720 -0.32251 -0.31578 -0.31049 -0.30932 -0.30251 -0.29884 -0.29703 -0.29053 -0.28557 -0.26824 -0.24838 -0.22765 -0.21497 -0.20060 -0.17973 -0.16288</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.03935 -0.01157 0.02248 0.04754 0.05925 0.07317 0.07714 0.08962 0.10281 0.10413 0.11575 0.11843 0.12127 0.12679 0.12966 0.13313 0.13838 0.14117 0.14725 0.14842 0.15109 0.16070 0.16671 0.17010 0.17281 0.17587 0.18350 0.18714 0.18884 0.19514 0.19872 0.20646 0.20947 0.21222 0.21658 0.21923 0.22361 0.23093 0.23448 0.24362 0.24614 0.24975 0.26719 0.27517 0.27784 0.28236 0.28874 0.29049 0.29919 0.30387 0.31422 0.32157 0.32579 0.33450 0.34776 0.34945 0.35305 0.35589 0.36078 0.36189 0.37153 0.37610 0.37926 0.38342 0.39161 0.39362 0.40575 0.41400 0.41637 0.41927 0.42851 0.42885 0.43864 0.44508 0.45357 0.46032 0.46972 0.48066 0.49114 0.50098 0.50922 0.51301 0.52419 0.52695 0.53066 0.55059 0.58228 0.58751 0.61889 0.62883 0.64092 0.64196 0.65947 0.66950 0.70035 0.71618 0.73833 0.74716 0.75431 0.76250 0.77346 0.77944 0.82034 0.83395 0.84986 0.88188 0.89106 0.90007 0.91696 0.92347 0.93183 0.93874 0.95411 0.97140 0.98467 0.98837 0.99818 1.00552 1.01574 1.03829 1.04740 1.05408 1.07445 1.08285 1.08931 1.09992 1.10554 1.10880 1.12127 1.13171 1.14556 1.15975 1.16503 1.16831 1.18093 1.19160 1.25537 1.26228 1.27488 1.30646 1.32066 1.33877 1.35109 1.36428 1.37739 1.39680 1.45161 1.58276 1.76035 1.80383 1.83493 22.31919 22.45387 22.48751 22.53879 22.55744 22.58607 22.60660 22.62031 22.64015 22.65786 22.66446 22.67118 22.67874 22.70449 22.75669 22.82124 31.53466 41.52803 41.55624 41.59091</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7039</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4161 3.2495 -9.1765</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1155 13.5442 -13.6597 -4.4161 3.2495 -9.1765</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.3479 -67.8688 -8.7986 -13.2137 -3.2034 33.6384 -20.2695 2.9481 -3.2184 -5.9746</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4473.5676 -2838.4813 -727.6942 -70.5406 -22.9058 -147.0240 -19.5122 19.9409 -25.6018 -1227.7028 -890.9586 -667.6845 -56.7926 -9.5591 4.5589</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="0.161122"
                                 y3="-0.897996"
                                 z3="-0.380049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.483338"
                                 y3="1.219309"
                                 z3="-1.456994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.065556"
                                 y3="-1.944911"
                                 z3="-2.059236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.557173"
                                 y3="-0.893332"
                                 z3="1.2467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.287946"
                                 y3="-1.960651"
                                 z3="-0.607413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.134224"
                                 y3="-0.741432"
                                 z3="-0.162884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.873948"
                                 y3="0.355473"
                                 z3="1.992154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.952679"
                                 y3="-2.035527"
                                 z3="0.14366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.888385"
                                 y3="0.349131"
                                 z3="-0.425762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.125882"
                                 y3="-0.701209"
                                 z3="0.126153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.208245"
                                 y3="0.663746"
                                 z3="-0.001524">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23NO3/c1-4-14-8-12-6-5-7-15(16(12)20-14)19-10-13(18)9-17-11(2)3/h5-8,11,13,17-18H,4,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,16,19,18,17,15,6,8,7,11,5,14,10,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3/rA:43OOONCCCCC3C3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s1s5;s2;s1s9;s9;s7;s7;s2;s11s14;s14;s10;s11;s17s18;s16;s5;s6;s6;s7;s4;s8;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s17;s18;s3;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.311610 6.629521 4.993242 2.806779 4.356774 2.817050 2.208586 5.233245 6.907853 6.381612 8.145133 1.105307 3.520446 7.780896 8.610465 8.092868 7.270708 8.862399 8.449722 7.245595 4.810768 2.745206 2.548313 2.537129 3.201491 5.099761 6.276175 1.787747 1.791735 0.000000 5.284456 7.354156 6.230145 2.687243 4.817682 4.061741 2.187498 4.646303 6.769302 5.775763 7.635453 3.515196 1.103736 8.486143 8.654964 9.444439 5.766492 7.629747 6.745255 9.034603 4.925863 4.258036 4.835236 2.498430 2.953449 3.675988 5.455708 3.823732 3.825644 4.368437 0.000000 6.343348 8.007607 7.124190 3.434663 5.848503 4.693688 2.194985 5.944381 7.671793 6.901180 8.546662 2.789015 1.104865 9.049931 9.357775 9.801103 7.115398 8.721689 8.038384 9.115808 6.057274 4.729627 5.206570 2.523950 3.695872 5.115078 6.887818 2.604938 3.122902 3.814112 1.795681 0.000000 6.264012 8.426699 6.490229 2.757594 5.161701 4.185768 2.194830 5.493072 8.038369 7.040264 9.059674 2.830317 1.108133 9.638130 9.995558 10.437411 7.216566 9.196397 8.325854 9.884616 5.060465 4.638173 4.585492 3.095156 2.516226 4.710472 6.313738 3.212581 2.626731 3.837236 1.791270 1.786112 0.000000 5.740429 3.355402 7.996173 8.979701 8.091525 8.321762 9.112448 7.097214 3.350749 4.672470 2.280357 9.960941 9.958612 2.199805 1.088334 3.062367 5.100937 3.112681 4.464616 4.160354 9.081707 7.429955 9.048229 8.130109 9.944157 7.385088 7.313527 10.173109 10.964130 9.589591 9.553346 10.219379 10.944785 0.000000 5.384634 2.745610 6.454873 8.359516 7.116437 7.223420 8.621272 6.812104 4.006372 5.186227 4.318457 8.989013 9.908423 2.136805 3.334377 1.108116 6.366018 5.706785 6.569276 2.180599 8.164600 6.330437 7.513858 7.809238 9.246991 7.484294 7.168760 9.324221 9.904841 8.244164 9.861417 10.271045 10.749516 3.801464 0.000000 6.278354 3.391110 7.843609 9.238593 8.282239 8.290442 9.306523 7.757670 4.380888 5.752535 4.168188 9.752937 10.453778 2.118640 2.804725 1.104998 6.722653 5.458872 6.588229 2.192506 9.357546 7.307119 8.713959 8.362920 10.199061 8.253254 8.144050 9.932637 10.756125 9.120103 10.333535 10.680230 11.397797 2.798877 1.777854 0.000000 2.788194 4.673443 4.929590 4.968476 4.149135 4.932423 5.730303 2.620213 3.407298 2.179488 3.921397 7.151506 6.078696 5.661758 5.338274 7.058002 1.093389 3.455179 2.178776 7.577658 4.572895 4.822305 5.977600 5.307571 5.565595 2.386897 2.445238 7.780738 7.748993 7.236557 5.293407 6.817665 6.711125 6.191325 7.314833 7.770932 0.000000 5.382463 4.520544 7.970544 8.442204 7.669941 8.151204 8.722604 6.285909 3.454790 3.988826 2.196358 9.945421 9.186460 4.279027 3.017088 5.663776 3.470211 1.094113 2.183037 6.598640 8.437006 7.512574 9.113744 7.858820 9.296690 6.291520 6.259923 10.250725 10.837778 9.860656 8.480119 9.547164 10.105053 3.088635 6.261009 5.749237 4.354845 0.000000 2.232805 3.855281 0.993790 4.140783 1.997596 2.788002 5.188374 2.524359 4.048307 3.466216 5.432146 5.743823 6.472976 5.217380 6.014068 5.801977 4.583797 6.215179 5.834795 5.980235 2.858576 2.724689 3.019054 5.012275 4.660958 3.527743 2.896409 6.626964 6.235579 5.136760 6.457486 7.300336 6.898288 7.082665 5.468390 6.854971 4.725236 7.285172 0.000000 4.667813 5.267847 7.122941 7.197641 6.516078 7.177207 7.679158 4.989620 3.870102 3.444852 3.420548 9.101295 7.893670 5.684632 4.794132 7.181260 2.169762 2.169676 1.095547 7.938453 7.030247 6.837345 8.232043 7.040343 7.883664 4.769459 4.783543 9.543854 9.825348 9.201132 7.020776 8.414495 8.660438 5.274173 7.628880 7.576318 2.478221 2.512302 6.710827 0.000000 5.900824 3.457721 7.501389 7.957085 7.653118 7.200919 7.672745 7.305438 4.483924 5.626151 4.643689 7.927427 8.789839 2.833319 3.696962 2.203442 6.693326 5.915421 6.802672 1.104429 8.756825 6.109167 7.590640 6.677374 8.953519 7.579192 8.001194 7.902902 8.987788 7.346793 8.832031 8.827776 9.771668 4.021441 3.105631 2.547171 7.634063 6.383566 6.607348 7.808519 0.000000 6.543400 4.062755 7.584128 8.653900 8.048745 7.661171 8.511968 7.942435 5.368236 6.493924 5.700118 8.563740 9.798214 3.493937 4.648287 2.196591 7.717312 7.083491 7.956077 1.104765 9.139177 6.631296 7.832642 7.636498 9.583296 8.415594 8.579013 8.628750 9.546834 7.794600 9.946968 9.917830 10.689014 4.968886 2.502951 2.538010 8.637682 7.597834 6.672940 9.015142 1.791299 0.000000 4.884344 2.776116 5.992418 6.872644 6.325937 5.898426 6.785573 6.238648 4.064799 4.989033 4.731220 6.936231 8.092317 2.811133 4.076737 2.197450 6.278441 6.095819 6.730400 1.103402 7.421891 4.855699 6.140170 5.928300 7.808761 6.679133 6.952259 7.097755 7.920033 6.200136 8.228761 8.290500 8.966511 4.746070 2.543687 3.108967 7.112094 6.803033 5.111810 7.805690 1.787381 1.790426 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4086152 0.1672772 0.1497510</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= 238 238 238 238 238 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69867 LenC2= 11917 LenP2D= 36871.</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= 246 RedAO= T EigKep= 5.32D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 237 237 237 237 237 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-902.262243539676</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.368185973078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105942433402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.630368141906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262182168828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.643780522372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013412380466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.679460506075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035679983704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.681922918183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002462412107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.681996706686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073788503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.682010010804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013304118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.682100000316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089989513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.682102271863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002271546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.682101455064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000816799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.682102827716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001372652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.682102843613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.682102844170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.682102844272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.682102844279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-902.682102844</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.997487379158e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.354634102012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.927774115086e+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">IVT=      203136 IEndB=      203136 NGot=   402653184 MDV=   402527451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527451 LenY=   402466494</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">Fock matrices will be formed incrementally for  20 cycles.</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">3.88896261e-01 1.67672790e-01 9.75866143e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009960195 0.013334202 -0.028131262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039439106 -0.011796313 -0.017186819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011984033 0.006169982 -0.026933541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020296097 -0.008175083 -0.001765883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012103642 0.008387094 0.006189473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000480278 -0.015680439 -0.009548409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006479723 0.007426894 0.011116197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011519270 -0.007099309 0.015734350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012529521 -0.026861668 -0.001563558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013112998 -0.003858965 0.009447632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020195025 -0.011167650 0.012123049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010530203 0.016734840 -0.007520362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003522002 0.004782731 0.002054774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019463683 0.029297056 -0.000855143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007348155 0.019771698 -0.000220238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002803293 0.011642940 -0.005824571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002218720 -0.011770061 0.002075060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009646470 -0.000815736 0.005207785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012723879 0.006467918 0.005162673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000863918 0.002975291 0.002278786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004581409 -0.001280216 0.015707970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006578354 0.000779824 0.000257253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010395451 -0.001841444 -0.006924373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006334871 -0.000828416 -0.005615781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005651362 -0.002692356 0.009928580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000766322 0.004480274 0.005613739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001490772 -0.012119392 0.003629445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003554763 0.006481947 0.000183429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003224178 -0.004853761 0.004414797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001106905 -0.003533272 -0.005248267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005244905 -0.002088172 0.001600355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002559258 0.006371813 -0.000138989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004904726 -0.003034393 0.004989531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003091988 0.003289791 0.000419042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002518035 -0.003117787 -0.004900599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004857660 0.002885147 -0.001484412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003523610 -0.004794668 -0.000892729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005243805 0.002503994 0.002337097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003551227 -0.016302523 -0.003166467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003414636 -0.003857894 0.002477074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002874452 0.002046177 0.004921336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003393783 0.005856066 -0.002361291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005618215 -0.004116161 0.002413267</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039439106</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009728413</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720585464854</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720660054326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074589472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720659196663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000857663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720892289877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233093214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720895039380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002749503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720893579823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001459557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720895494237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001914414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720895539395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720895539747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720895539851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720895539849</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">-902.720895540</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.982496002018e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.180597865979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.841543054403e+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">IVT=      203136 IEndB=      203136 NGot=   402653184 MDV=   402527451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527451 LenY=   402466494</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-18.819125 -18.796944 -18.747274 -13.978109 -9.970716 -9.962153 -9.954451 -9.949606 -9.949076 -9.927341 -9.915585 -9.913539 -9.912668 -9.905641 -9.905213 -9.904219 -9.902241 -9.889271 -9.881341 -9.880058 -1.007403 -0.972790 -0.916633 -0.819894 -0.777683 -0.736394 -0.712466 -0.704190 -0.684452 -0.658048 -0.650201 -0.616130 -0.606984 -0.583247 -0.553218 -0.549384 -0.523850 -0.520381 -0.516547 -0.477782 -0.457672 -0.440232 -0.430264 -0.424480 -0.423259 -0.415102 -0.411700 -0.400511 -0.388892 -0.386471 -0.381343 -0.376419 -0.368946 -0.361020 -0.349023 -0.344532 -0.337350 -0.333874 -0.330042 -0.320903 -0.317063 -0.316086 -0.312751 -0.308237 -0.297986 -0.296789 -0.291538 -0.288227 -0.285157 -0.266608 -0.240028 -0.213105 -0.201803 -0.185662 -0.168015 -0.044835 -0.022935 0.016997 0.025181 0.063016 0.071946 0.092922 0.094191 0.097677 0.103487 0.104465 0.105830 0.110213 0.114791 0.119066 0.125975 0.131342 0.133246 0.138693 0.141849 0.148410 0.153466 0.159491 0.160870 0.167272 0.168464 0.173354 0.176827 0.178476 0.182360 0.186510 0.191901 0.193008 0.198415 0.202378 0.205021 0.209497 0.217044 0.226225 0.230664 0.234153 0.243750 0.249926 0.256010 0.264210 0.265897 0.275474 0.282530 0.284788 0.288957 0.294734 0.306489 0.311098 0.314122 0.331640 0.334238 0.335538 0.341747 0.346117 0.347179 0.350232 0.356012 0.361254 0.364376 0.373892 0.380943 0.384053 0.385709 0.395912 0.400892 0.405683 0.417045 0.421899 0.424508 0.438171 0.451248 0.453981 0.456547 0.460065 0.473952 0.487153 0.492303 0.508470 0.514206 0.522158 0.534114 0.551056 0.579160 0.589964 0.595122 0.628517 0.630911 0.642913 0.659258 0.683676 0.689297 0.720557 0.731529 0.738650 0.746716 0.766986 0.782071 0.816264 0.825101 0.839138 0.858309 0.863367 0.881748 0.902417 0.912155 0.918446 0.942407 0.953944 0.958663 0.972550 0.983237 0.992808 0.997865 1.008807 1.013689 1.016416 1.036187 1.060222 1.071382 1.080475 1.085543 1.089984 1.101359 1.107674 1.117244 1.127517 1.130162 1.137962 1.141474 1.155828 1.167703 1.183664 1.226847 1.232672 1.259882 1.277278 1.315220 1.341546 1.356286 1.362746 1.385748 1.452376 1.525638 1.729612 1.777239 1.818704 22.293405 22.440568 22.481631 22.517352 22.544432 22.570047 22.587778 22.602162 22.633894 22.638584 22.645118 22.653993 22.655385 22.707627 22.732832 22.787852 31.510936 41.525005 41.542472 41.567535</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">29.115844 29.116118 29.118539 22.049181 15.955558 15.956365 15.952113 15.957836 15.958635 15.961197 15.953496 15.957251 15.957912 15.955994 15.955048 15.953773 15.955420 15.957745 15.956634 15.956907 2.462393 2.520975 2.535639 1.736548 1.618237 1.681467 1.546307 1.567257 1.631435 1.733052 1.663630 1.391244 1.561668 1.456244 1.617037 1.589112 1.313448 1.579631 1.572383 1.510370 1.536749 1.307661 1.325125 1.224954 1.232549 1.324931 1.319909 1.294210 1.353399 1.230810 1.127581 1.327950 1.339327 1.246269 1.423563 1.381813 1.040659 1.688587 1.394773 1.361301 1.259843 1.378443 1.318371 1.524235 1.575859 1.281963 1.523573 1.773236 1.417060 2.010643 1.560404 2.259248 1.411237 1.623900 1.735021 1.685057 1.616871 1.648635 2.033938 1.452095 1.673462 1.391891 1.640792 1.245673 1.074605 1.335934 1.216384 1.176703 1.415108 1.750041 1.318113 1.202926 1.236355 1.431744 1.316704 1.313531 1.132143 1.474584 1.603449 1.097884 1.427961 1.449749 1.247855 1.298155 1.702081 1.221580 1.197057 1.216864 1.242857 1.246986 1.228781 1.394311 1.805837 1.468648 1.527712 1.146277 1.470800 1.643004 1.488266 1.455786 1.290610 1.503438 1.583732 1.474286 1.595898 1.602284 1.707255 1.453623 1.450275 1.571616 1.381368 1.560040 1.601033 1.488401 1.938749 1.731724 1.713706 1.691000 2.031624 1.904313 1.802695 1.983072 1.973114 1.937095 1.999566 2.321814 2.357783 1.908202 2.154223 2.128351 2.175825 1.819435 2.216926 1.911916 2.053529 1.976003 2.137656 2.241699 1.602685 1.820990 1.954266 2.174281 1.957991 2.351172 2.179133 2.294196 2.769996 2.387831 2.315802 2.436624 2.514025 2.589700 2.423970 2.398925 2.447071 2.278811 2.557054 2.603171 2.694750 2.789796 2.655554 2.813058 2.910799 3.057979 2.756172 2.944821 3.008033 3.071537 2.969139 2.899868 2.998777 2.900238 2.972331 2.964592 2.849886 2.765188 2.804643 2.761549 2.580664 2.613134 2.733395 2.649770 2.808119 2.751448 2.648509 2.651903 2.721650 2.693957 2.806720 2.738375 2.699811 2.595556 2.662232 2.934401 2.717677 2.776347 2.720558 2.921622 2.789974 3.073173 3.145758 2.947924 3.657970 4.827501 5.448278 5.425750 57.408183 57.409351 57.410852 57.412071 57.407163 57.410193 57.406185 57.399481 57.397316 57.394507 57.378993 57.379017 57.379948 57.400754 57.391438 57.381781 80.073118 105.848975 105.841679 105.841261</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.982496002018D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8975S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 01:17:33 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.254323 -0.212832 -0.413038 -0.281593 -0.159987 -0.407165 -0.043297 -0.283813 0.008466 0.277962 0.346579 -0.722790 -0.726565 0.402456 -0.550425 -0.539217 -0.374604 -0.464656 -0.222638 -0.684229 0.180415 0.266025 0.219412 0.222812 0.223432 0.226224 0.191154 0.217964 0.203305 0.237599 0.240630 0.206692 0.200824 0.271786 0.235489 0.227515 0.233817 0.246039 0.339258 0.225228 0.223380 0.223305 0.243405</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="70">-9.96215 -9.95445 -9.94961 -9.94908 -9.92734 -9.91558 -9.91354 -9.91267 -9.90564 -9.90521 -9.90422 -9.90224 -9.88927 -9.88134 -9.88006 -1.00740 -0.97279 -0.91663 -0.81989 -0.77768 -0.73639 -0.71247 -0.70419 -0.68445 -0.65805 -0.65020 -0.61613 -0.60698 -0.58325 -0.55322 -0.54938 -0.52385 -0.52038 -0.51655 -0.47778 -0.45767 -0.44023 -0.43026 -0.42448 -0.42326 -0.41510 -0.41170 -0.40051 -0.38889 -0.38647 -0.38134 -0.37642 -0.36895 -0.36102 -0.34902 -0.34453 -0.33735 -0.33387 -0.33004 -0.32090 -0.31706 -0.31609 -0.31275 -0.30824 -0.29799 -0.29679 -0.29154 -0.28823 -0.28516 -0.26661 -0.24003 -0.21310 -0.20180 -0.18566 -0.16802</array>
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                         units="nonsi:debye">-0.0860069 0.5735595 0.6763233</array>
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                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H23NO3/c1-4-14-8-12-6-5-7-15(16(12)20-14)19-10-13(18)9-17-11(2)3/h5-8,11,13,17-18H,4,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,16,19,18,17,15,6,8,7,11,5,14,10,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3/rA:43OOONCCCCC3C3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s1s5;s2;s1s9;s9;s7;s7;s2;s11s14;s14;s10;s11;s17s18;s16;s5;s6;s6;s7;s4;s8;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s17;s18;s3;s19;s20;s20;s20;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129908</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H23NO3)]</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="0.16112"
                        y3="-0.8980"
                        z3="-0.38005"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.48334"
                        y3="1.21931"
                        z3="-1.45699"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.06556"
                        y3="-1.94491"
                        z3="-2.05924"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.55717"
                        y3="-0.89333"
                        z3="1.2467"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.28795"
                        y3="-1.96065"
                        z3="-0.60741"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.13422"
                        y3="-0.74143"
                        z3="-0.16288"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.87395"
                        y3="0.35547"
                        z3="1.99215"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.95268"
                        y3="-2.03553"
                        z3="0.14366"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88839"
                        y3="0.34913"
                        z3="-0.42576"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.12588"
                        y3="-0.70121"
                        z3="0.12615"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.20825"
                        y3="0.66375"
                        z3="-0.00152"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.06659"
                        y3="1.15721"
                        z3="1.40096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.12055"
                        y3="0.00219"
                        z3="3.47283"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.58649"
                        y3="2.10153"
                        z3="-1.6770"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.62663"
                        y3="1.79197"
                        z3="-0.82158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.38405"
                        y3="3.13298"
                        z3="-2.74296"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.73858"
                        y3="-1.45949"
                        z3="1.15255"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.80982"
                        y3="-0.10335"
                        z3="1.03097"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.05943"
                        y3="-1.15564"
                        z3="1.59024"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.2227"
                        y3="4.11515"
                        z3="-2.43441"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85332"
                        y3="-2.89134"
                        z3="-0.41401"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.51112"
                        y3="0.16965"
                        z3="-0.24248"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.97123"
                        y3="-0.63557"
                        z3="-0.88827"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.96646"
                        y3="0.99016"
                        z3="1.93099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.31683"
                        y3="-1.58318"
                        z3="1.34615"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.12861"
                        y3="-1.91935"
                        z3="1.22972"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.41964"
                        y3="-2.98013"
                        z3="-0.07794"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.21482"
                        y3="2.10875"
                        z3="1.94549"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.00383"
                        y3="0.57171"
                        z3="1.47613"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.89663"
                        y3="1.39889"
                        z3="0.33587"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.25028"
                        y3="-0.53197"
                        z3="3.89179"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.30121"
                        y3="0.9129"
                        z3="4.07174"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.00986"
                        y3="-0.65051"
                        z3="3.57802"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.58445"
                        y3="2.30704"
                        z3="-0.77976"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.18171"
                        y3="2.62754"
                        z3="-3.70811"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.33025"
                        y3="3.69059"
                        z3="-2.86458"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.19734"
                        y3="-2.28649"
                        z3="1.62012"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.82381"
                        y3="0.11269"
                        z3="1.38061"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.34647"
                        y3="-1.28133"
                        z3="-2.2330"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.49551"
                        y3="-1.76672"
                        z3="2.38813"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.41639"
                        y3="4.67608"
                        z3="-1.50295"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.10238"
                        y3="4.84067"
                        z3="-3.25882"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.2731"
                        y3="3.56647"
                        z3="-2.31314"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
               </bondArray>
               <formula concise="C 16 H 23 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H23NO3/c1-4-14-8-12-6-5-7-15(16(12)20-14)19-10-13(18)9-17-11(2)3/h5-8,11,13,17-18H,4,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,16,19,18,17,15,6,8,7,11,5,14,10,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3/rA:43OOONCCCCC3C3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s1s5;s2;s1s9;s9;s7;s7;s2;s11s14;s14;s10;s11;s17s18;s16;s5;s6;s6;s7;s4;s8;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s17;s18;s3;s19;s20;s20;s20;/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-19483.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=000129908-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=3GB</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">000129908</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000328 0.000078 0.086086 0.026358</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">-1.047820e-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">1538.0843064747</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.161122"
                                 y3="-0.897996"
                                 z3="-0.380049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.483338"
                                 y3="1.219309"
                                 z3="-1.456994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.065556"
                                 y3="-1.944911"
                                 z3="-2.059236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.557173"
                                 y3="-0.893332"
                                 z3="1.2467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.287946"
                                 y3="-1.960651"
                                 z3="-0.607413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.134224"
                                 y3="-0.741432"
                                 z3="-0.162884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.873948"
                                 y3="0.355473"
                                 z3="1.992154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.952679"
                                 y3="-2.035527"
                                 z3="0.14366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.888385"
                                 y3="0.349131"
                                 z3="-0.425762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.125882"
                                 y3="-0.701209"
                                 z3="0.126153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.208245"
                                 y3="0.663746"
                                 z3="-0.001524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.066593"
                                 y3="1.157214"
                                 z3="1.400957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.12055"
                                 y3="0.002188"
                                 z3="3.472825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.586487"
                                 y3="2.101533"
                                 z3="-1.677003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.626632"
                                 y3="1.79197"
                                 z3="-0.821576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.384051"
                                 y3="3.132975"
                                 z3="-2.742963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.73858"
                                 y3="-1.459485"
                                 z3="1.15255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.809823"
                                 y3="-0.103349"
                                 z3="1.030967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.059426"
                                 y3="-1.155642"
                                 z3="1.590238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.222696"
                                 y3="4.115151"
                                 z3="-2.434411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.853316"
                                 y3="-2.891342"
                                 z3="-0.414008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.511117"
                                 y3="0.169653"
                                 z3="-0.242484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.971228"
                                 y3="-0.635571"
                                 z3="-0.888271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.966458"
                                 y3="0.990158"
                                 z3="1.930994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.316834"
                                 y3="-1.58318"
                                 z3="1.346153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.128613"
                                 y3="-1.919347"
                                 z3="1.229722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.419642"
                                 y3="-2.980127"
                                 z3="-0.07794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.214822"
                                 y3="2.108751"
                                 z3="1.945492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.003827"
                                 y3="0.57171"
                                 z3="1.476133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.896625"
                                 y3="1.398886"
                                 z3="0.33587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.250277"
                                 y3="-0.531969"
                                 z3="3.891792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.301206"
                                 y3="0.912896"
                                 z3="4.071742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.009863"
                                 y3="-0.65051"
                                 z3="3.57802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.584454"
                                 y3="2.307041"
                                 z3="-0.779763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.181711"
                                 y3="2.627541"
                                 z3="-3.708113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.33025"
                                 y3="3.690593"
                                 z3="-2.864582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.197343"
                                 y3="-2.286491"
                                 z3="1.620122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.823805"
                                 y3="0.112693"
                                 z3="1.380611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.346466"
                                 y3="-1.281334"
                                 z3="-2.2330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.495513"
                                 y3="-1.766723"
                                 z3="2.38813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.416386"
                                 y3="4.676076"
                                 z3="-1.502954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.102383"
                                 y3="4.840673"
                                 z3="-3.258819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.273098"
                                 y3="3.566468"
                                 z3="-2.313137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23NO3/c1-4-14-8-12-6-5-7-15(16(12)20-14)19-10-13(18)9-17-11(2)3/h5-8,11,13,17-18H,4,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,16,19,18,17,15,6,8,7,11,5,14,10,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3/rA:43OOONCCCCC3C3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s1s5;s2;s1s9;s9;s7;s7;s2;s11s14;s14;s10;s11;s17s18;s16;s5;s6;s6;s7;s4;s8;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s17;s18;s3;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.889124 0.000000 2.746374 4.792664 0.000000 3.765567 6.097538 3.776235 0.000000 2.388370 5.005648 1.468841 2.487537 0.000000 2.985131 5.180840 2.487280 1.479489 1.549286 0.000000 4.580787 6.429879 4.997580 1.488476 3.825909 2.528751 0.000000 1.481489 4.369237 2.469708 3.050360 1.533837 2.554954 4.203287 0.000000 2.399561 1.408798 4.854330 5.830518 4.775964 5.146361 6.249067 3.752663 0.000000 1.396905 2.514462 4.063003 4.819081 3.711945 4.270089 5.440297 2.470046 1.410402 0.000000 3.732955 2.324295 6.233157 7.053612 6.120676 6.498267 7.363915 4.961899 1.421616 2.493118 0.000000 5.608878 7.146561 5.531938 2.550859 4.634168 3.128019 1.553932 5.357115 7.236133 6.589811 8.407342 0.000000 5.597503 7.562279 6.214330 2.464748 4.884620 3.839816 1.542080 5.027030 7.171238 6.262590 8.137567 2.553766 0.000000 4.269499 1.429567 6.177485 7.433829 6.434707 6.565176 7.632081 5.740712 2.263595 3.638695 2.293697 8.302723 8.712768 0.000000 4.666684 2.307684 6.920772 7.943278 7.007872 7.249909 8.138753 6.045784 2.293459 3.656211 1.456167 8.995261 9.036815 1.381842 0.000000 5.320714 2.475302 6.786119 8.211376 7.234166 7.219363 8.324566 6.795570 3.655803 4.951342 3.780460 8.751446 9.526158 1.497038 2.652175 0.000000 2.504595 3.748440 5.002265 5.326762 4.422844 5.098057 5.958144 2.931307 2.405120 1.415582 2.828412 7.295149 6.469124 4.626680 4.246631 6.056595 0.000000 4.288454 3.654026 6.889179 7.412371 6.581538 7.074759 7.757238 5.215559 2.453308 2.894765 1.419989 8.973108 8.298471 3.700156 2.656635 5.171960 2.478696 0.000000 3.784223 4.172537 6.340903 6.630702 5.837131 6.450295 7.107509 4.354741 2.774876 2.467518 2.421988 8.450877 7.512440 4.637642 3.850583 6.133922 1.424263 1.408261 0.000000 5.591690 3.067439 6.904905 7.841086 7.251062 6.908617 7.726929 7.014952 4.319805 5.455565 4.666213 7.938173 8.964496 2.547204 3.711781 1.551973 6.648984 6.041342 6.881325 0.000000 3.349999 6.065628 2.055012 2.691730 1.105999 2.182679 4.168107 2.157738 5.743216 4.574109 7.039270 4.958175 5.008580 7.491022 8.005576 8.315434 5.058639 7.366022 6.479983 8.353852 0.000000 2.584816 4.304937 2.823206 2.107567 2.172826 1.106650 2.624013 2.727756 4.406974 3.757932 5.745719 3.194782 4.052387 5.636982 6.374890 6.244705 4.760266 6.453719 6.012173 5.857718 3.084836 0.000000 3.852800 5.789328 2.591740 2.189973 2.160592 1.112640 3.047701 3.483733 5.959750 5.197489 7.349788 3.107164 4.410010 7.149648 7.976521 7.617834 6.119289 8.031904 7.472856 7.206716 2.561866 1.788114 0.000000 4.095846 5.597469 5.034699 2.089195 3.951096 2.722292 1.109100 4.050264 5.434585 4.781780 6.478281 2.172421 2.164545 6.714759 7.189463 7.420612 5.361353 6.922701 6.405611 6.809651 4.536285 2.367397 3.405997 0.000000 4.551834 7.025210 4.098265 1.030954 2.841706 2.093872 2.090895 3.601131 6.736338 5.647073 7.968169 2.841637 2.659822 8.388827 8.898839 9.157775 6.059771 8.266305 7.392671 8.800570 2.636539 2.976038 2.451542 2.964392 0.000000 2.137887 4.887933 3.419906 2.636456 2.172746 2.710961 3.645953 1.106337 4.121759 2.790067 5.195832 5.000224 4.204223 6.198265 6.371346 7.324411 2.904862 5.265501 4.272340 7.441081 2.573174 2.905620 3.770204 3.512076 3.208008 0.000000 2.119758 4.812316 2.776011 3.994181 2.193224 3.519649 5.229125 1.107025 4.065947 2.761117 5.142491 6.395223 5.932862 6.116950 6.300654 7.234159 2.912796 5.233918 4.267959 7.654619 2.458372 3.784502 4.332129 5.126914 4.378083 1.826985 0.000000 6.323650 7.565274 6.510599 3.499802 5.625296 4.110679 2.207737 6.211884 7.692507 7.170104 8.765099 1.106306 2.822727 8.601334 9.269753 8.987409 7.855626 9.336700 8.902002 8.040574 6.012061 3.982130 4.136187 2.511295 3.846550 5.782301 7.279060 0.000000 6.304177 8.067234 5.860221 2.860962 4.955985 3.556029 2.202140 5.838430 8.121192 7.367192 9.330285 1.107643 2.803189 9.277722 9.975683 9.732284 8.010950 9.846908 9.227097 8.948238 5.048869 3.913351 3.343560 3.099614 2.739779 5.480310 6.798074 1.790341 0.000000 5.311610 6.629520 4.993242 2.806779 4.356774 2.817051 2.208587 5.233244 6.907853 6.381612 8.145132 1.105308 3.520447 7.780896 8.610465 8.092868 7.270708 8.862398 8.449722 7.245595 4.810768 2.745206 2.548312 2.537129 3.201491 5.099760 6.276175 1.787747 1.791736 0.000000 5.284456 7.354155 6.230145 2.687244 4.817682 4.061741 2.187497 4.646304 6.769303 5.775764 7.635454 3.515196 1.103736 8.486143 8.654964 9.444440 5.766492 7.629747 6.745255 9.034603 4.925864 4.258036 4.835236 2.498430 2.953450 3.675989 5.455707 3.823732 3.825644 4.368437 0.000000 6.343348 8.007606 7.124190 3.434663 5.848502 4.693688 2.194984 5.944380 7.671793 6.901180 8.546662 2.789014 1.104865 9.049930 9.357775 9.801103 7.115398 8.721689 8.038384 9.115808 6.057274 4.729627 5.206569 2.523950 3.695873 5.115078 6.887817 2.604938 3.122901 3.814112 1.795681 0.000000 6.264012 8.426699 6.490229 2.757594 5.161700 4.185768 2.194829 5.493072 8.038369 7.040264 9.059675 2.830316 1.108133 9.638130 9.995559 10.437411 7.216566 9.196397 8.325855 9.884616 5.060465 4.638173 4.585492 3.095156 2.516226 4.710473 6.313738 3.212581 2.626731 3.837236 1.791270 1.786112 0.000000 5.740429 3.355402 7.996173 8.979701 8.091525 8.321762 9.112448 7.097214 3.350749 4.672470 2.280356 9.960941 9.958612 2.199806 1.088333 3.062367 5.100936 3.112680 4.464615 4.160353 9.081706 7.429955 9.048228 8.130108 9.944157 7.385088 7.313527 10.173109 10.964129 9.589590 9.553346 10.219378 10.944784 0.000000 5.384634 2.745611 6.454873 8.359516 7.116437 7.223420 8.621273 6.812104 4.006372 5.186227 4.318456 8.989014 9.908423 2.136805 3.334377 1.108115 6.366018 5.706784 6.569275 2.180599 8.164600 6.330437 7.513858 7.809238 9.246992 7.484294 7.168761 9.324221 9.904841 8.244164 9.861417 10.271045 10.749516 3.801464 0.000000 6.278354 3.391111 7.843609 9.238593 8.282240 8.290443 9.306523 7.757670 4.380889 5.752535 4.168188 9.752938 10.453778 2.118641 2.804725 1.104998 6.722653 5.458872 6.588229 2.192506 9.357546 7.307119 8.713959 8.362920 10.199062 8.253255 8.144051 9.932638 10.756125 9.120103 10.333535 10.680230 11.397797 2.798877 1.777854 0.000000 2.788195 4.673443 4.929590 4.968476 4.149135 4.932422 5.730303 2.620213 3.407299 2.179488 3.921398 7.151506 6.078696 5.661758 5.338275 7.058002 1.093389 3.455179 2.178776 7.577658 4.572895 4.822304 5.977600 5.307571 5.565596 2.386897 2.445237 7.780738 7.748993 7.236557 5.293407 6.817665 6.711125 6.191325 7.314833 7.770933 0.000000 5.382463 4.520544 7.970544 8.442204 7.669941 8.151204 8.722605 6.285910 3.454790 3.988826 2.196359 9.945422 9.186461 4.279028 3.017088 5.663777 3.470212 1.094114 2.183037 6.598640 8.437006 7.512574 9.113744 7.858821 9.296690 6.291521 6.259924 10.250725 10.837778 9.860656 8.480119 9.547164 10.105054 3.088635 6.261009 5.749238 4.354845 0.000000 2.232804 3.855281 0.993790 4.140783 1.997596 2.788002 5.188374 2.524359 4.048307 3.466216 5.432146 5.743823 6.472975 5.217379 6.014068 5.801978 4.583797 6.215179 5.834795 5.980235 2.858576 2.724689 3.019053 5.012275 4.660958 3.527742 2.896409 6.626964 6.235579 5.136760 6.457486 7.300336 6.898287 7.082665 5.468391 6.854971 4.725236 7.285173 0.000000 4.667813 5.267847 7.122942 7.197642 6.516079 7.177207 7.679158 4.989621 3.870102 3.444853 3.420548 9.101295 7.893670 5.684632 4.794132 7.181261 2.169762 2.169676 1.095547 7.938453 7.030247 6.837345 8.232043 7.040343 7.883665 4.769460 4.783544 9.543855 9.825348 9.201132 7.020776 8.414495 8.660438 5.274172 7.628880 7.576318 2.478221 2.512301 6.710827 0.000000 5.900824 3.457721 7.501389 7.957084 7.653118 7.200919 7.672746 7.305438 4.483924 5.626151 4.643688 7.927427 8.789839 2.833320 3.696962 2.203442 6.693326 5.915420 6.802672 1.104430 8.756824 6.109166 7.590640 6.677373 8.953519 7.579191 8.001194 7.902902 8.987788 7.346792 8.832030 8.827775 9.771668 4.021441 3.105631 2.547172 7.634063 6.383566 6.607348 7.808519 0.000000 6.543400 4.062755 7.584127 8.653900 8.048745 7.661171 8.511968 7.942435 5.368236 6.493924 5.700118 8.563740 9.798214 3.493937 4.648287 2.196591 7.717313 7.083491 7.956077 1.104765 9.139177 6.631296 7.832642 7.636497 9.583296 8.415593 8.579013 8.628750 9.546834 7.794600 9.946968 9.917829 10.689013 4.968886 2.502952 2.538011 8.637682 7.597834 6.672941 9.015142 1.791299 0.000000 4.884344 2.776115 5.992417 6.872644 6.325937 5.898426 6.785574 6.238648 4.064799 4.989032 4.731219 6.936231 8.092317 2.811133 4.076737 2.197451 6.278441 6.095819 6.730400 1.103402 7.421891 4.855699 6.140169 5.928300 7.808761 6.679132 6.952259 7.097755 7.920033 6.200136 8.228761 8.290499 8.966511 4.746070 2.543687 3.108967 7.112094 6.803034 5.111809 7.805690 1.787382 1.790426 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H23NO3</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="-0.175977"
                                 y3="-0.656063"
                                 z3="0.896795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.245052"
                                 y3="0.836995"
                                 z3="0.390395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.662126"
                                 y3="0.120496"
                                 z3="3.071854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.76969"
                                 y3="-0.059247"
                                 z3="-0.056375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.328074"
                                 y3="-0.504326"
                                 z3="1.921374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.897393"
                                 y3="0.569046"
                                 z3="0.960106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.945931"
                                 y3="0.676001"
                                 z3="-1.338527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.375926"
                                 y3="-1.469021"
                                 z3="1.203437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.043793"
                                 y3="-0.501212"
                                 z3="-0.001281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.885495"
                                 y3="-1.272098"
                                 z3="0.229618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.193779"
                                 y3="-0.999636"
                                 z3="-0.672172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.617319"
                                 y3="2.068368"
                                 z3="-1.179612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.73681"
                                 y3="-0.214436"
                                 z3="-2.318139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.560389"
                                 y3="1.178395"
                                 z3="-0.053447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.146607"
                                 y3="0.101366"
                                 z3="-0.690504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.001217"
                                 y3="2.575958"
                                 z3="0.252516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.905184"
                                 y3="-2.605714"
                                 z3="-0.244673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.199002"
                                 y3="-2.338514"
                                 z3="-1.145193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.048809"
                                 y3="-3.119398"
                                 z3="-0.920525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.123347"
                                 y3="3.659668"
                                 z3="-0.42832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.160774"
                                 y3="-1.089072"
                                 z3="2.354867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.053835"
                                 y3="1.060014"
                                 z3="0.438536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.397216"
                                 y3="1.342692"
                                 z3="1.5843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.927161"
                                 y3="0.828275"
                                 z3="-1.749653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.681867"
                                 y3="-0.332912"
                                 z3="0.338474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.847209"
                                 y3="-1.833414"
                                 z3="0.271187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.084943"
                                 y3="-2.310229"
                                 z3="1.861618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.659709"
                                 y3="2.602087"
                                 z3="-2.147734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.65383"
                                 y3="1.959501"
                                 z3="-0.804556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.058609"
                                 y3="2.702252"
                                 z3="-0.467054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.228818"
                                 y3="-1.185017"
                                 z3="-2.452857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.837183"
                                 y3="0.274504"
                                 z3="-3.303832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.758053"
                                 y3="-0.409381"
                                 z3="-1.93471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.145149"
                                 y3="0.090644"
                                 z3="-1.12325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.982949"
                                 y3="2.734071"
                                 z3="1.349141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.052817"
                                 y3="2.682067"
                                 z3="-0.069818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.036344"
                                 y3="-3.25272"
                                 z3="-0.096343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.06783"
                                 y3="-2.752795"
                                 z3="-1.665378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.770504"
                                 y3="0.426294"
                                 z3="2.757025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.021643"
                                 y3="-4.156511"
                                 z3="-1.272493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.15987"
                                 y3="3.564376"
                                 z3="-1.528024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.477086"
                                 y3="4.669871"
                                 z3="-0.154704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.071258"
                                 y3="3.56203"
                                 z3="-0.110402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23NO3/c1-4-14-8-12-6-5-7-15(16(12)20-14)19-10-13(18)9-17-11(2)3/h5-8,11,13,17-18H,4,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,16,19,18,17,15,6,8,7,11,5,14,10,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3/rA:43OOONCCCCC3C3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s1s5;s2;s1s9;s9;s7;s7;s2;s11s14;s14;s10;s11;s17s18;s16;s5;s6;s6;s7;s4;s8;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s17;s18;s3;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4086153 0.1672772 0.1497510</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69867 LenC2= 11917 LenP2D= 36871.</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= 246 RedAO= T EigKep= 5.32D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 237 237 237 237 237 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-902.336592449047</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.421123192870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084530743823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.646372435460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225249242591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.651066469661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004694034201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.718170837668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067104368007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720657336029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002486498361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720773316852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115980823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720808695559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035378708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720812894745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004199186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720913550098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100655353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720917529580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003979482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720916980619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000548961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720917713154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000732535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720917721635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720917721970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720917722083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.720917722101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-902.720917722</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.982494538366e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.180597455626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.841542777592e+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">IVT=      203548 IEndB=      203548 NGot=   402653184 MDV=   402527039</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527039 LenY=   402466082</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652504 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 740000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.76D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.28D+02 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.98D-01 7.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.14D-04 7.59D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.83D-08 1.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.47D-12 1.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.42D-15 2.67D-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 593 with 132 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 194.26 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">218.685 14.267 214.695 -16.746 17.393 149.396</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">355.051 28.541 388.534 -54.251 57.126 250.020</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">PT4685.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 01:37:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.81913 -18.79694 -18.74726 -13.97811 -9.97073 -9.96216 -9.95446 -9.94961 -9.94908 -9.92734 -9.91560 -9.91354 -9.91268 -9.90565 -9.90522 -9.90423 -9.90225 -9.88927 -9.88134 -9.88005 -1.00741 -0.97279 -0.91663 -0.81990 -0.77769 -0.73640 -0.71247 -0.70419 -0.68445 -0.65805 -0.65020 -0.61613 -0.60699 -0.58325 -0.55322 -0.54939 -0.52385 -0.52039 -0.51655 -0.47779 -0.45768 -0.44023 -0.43027 -0.42448 -0.42326 -0.41510 -0.41170 -0.40051 -0.38889 -0.38647 -0.38134 -0.37642 -0.36895 -0.36102 -0.34902 -0.34453 -0.33735 -0.33388 -0.33004 -0.32090 -0.31706 -0.31609 -0.31275 -0.30824 -0.29799 -0.29679 -0.29154 -0.28823 -0.28516 -0.26661 -0.24003 -0.21310 -0.20180 -0.18567 -0.16801</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.04484 -0.02294 0.01699 0.02517 0.06301 0.07194 0.09292 0.09419 0.09768 0.10350 0.10446 0.10583 0.11021 0.11479 0.11906 0.12597 0.13134 0.13325 0.13869 0.14185 0.14841 0.15347 0.15949 0.16087 0.16727 0.16846 0.17336 0.17682 0.17848 0.18236 0.18651 0.19191 0.19300 0.19841 0.20238 0.20501 0.20949 0.21704 0.22622 0.23065 0.23415 0.24372 0.24993 0.25599 0.26420 0.26588 0.27546 0.28252 0.28479 0.28896 0.29473 0.30649 0.31107 0.31414 0.33161 0.33424 0.33554 0.34175 0.34612 0.34719 0.35020 0.35599 0.36125 0.36437 0.37388 0.38093 0.38403 0.38568 0.39589 0.40089 0.40569 0.41704 0.42186 0.42452 0.43817 0.45124 0.45398 0.45654 0.46003 0.47398 0.48714 0.49230 0.50845 0.51420 0.52215 0.53411 0.55105 0.57915 0.58999 0.59512 0.62849 0.63090 0.64292 0.65928 0.68367 0.68931 0.72056 0.73153 0.73867 0.74670 0.76702 0.78207 0.81627 0.82511 0.83915 0.85829 0.86336 0.88175 0.90241 0.91216 0.91844 0.94241 0.95395 0.95866 0.97254 0.98324 0.99280 0.99785 1.00881 1.01369 1.01642 1.03618 1.06021 1.07139 1.08048 1.08553 1.08998 1.10134 1.10767 1.11723 1.12751 1.13015 1.13797 1.14144 1.15582 1.16770 1.18366 1.22686 1.23265 1.25987 1.27727 1.31523 1.34152 1.35629 1.36276 1.38575 1.45236 1.52563 1.72960 1.77727 1.81868 22.29340 22.44056 22.48163 22.51735 22.54442 22.57004 22.58778 22.60215 22.63389 22.63858 22.64512 22.65399 22.65538 22.70762 22.73282 22.78784 31.51094 41.52502 41.54247 41.56753</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.303833 -0.265105 -0.453244 -0.314215 -0.124614 -0.423953 -0.060007 -0.304420 -0.008328 0.295532 0.318127 -0.681020 -0.699309 0.418936 -0.525869 -0.518555 -0.357212 -0.445135 -0.222111 -0.668585 0.212191 0.226201 0.228439 0.213613 0.239669 0.238880 0.230093 0.211949 0.199953 0.232477 0.233940 0.208838 0.197131 0.267133 0.227354 0.223370 0.251021 0.243748 0.358792 0.220573 0.220375 0.219412 0.237768</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N 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="20">-0.303833 -0.265105 -0.094452 -0.074546 0.087576 0.030687 0.153606 0.164553 -0.008328 0.295532 0.318127 -0.036641 -0.059400 0.418936 -0.258736 -0.067831 -0.106190 -0.201388 -0.001538 0.008970</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">2.33049586e-02 8.15501142e-02 -8.86731636e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.18685041e+02 1.42667923e+01 2.14695072e+02 -1.67458602e+01 1.73927062e+01 1.49395552e+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">-5.5502 -4.1088 -0.0007 -0.0005 -0.0004 3.3351 13.3636 20.2233 37.2312</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">13.1098 20.1891 37.1449 42.4790 56.2444 71.0539 91.3515 101.1949 131.8816 160.6203 177.8744 189.9234 210.1523 212.8065 213.8713 244.3336 259.8721 262.8482 284.9691 310.3781 336.6630 373.3068 380.8273 420.1654 442.8434 453.5190 460.8941 495.0092 503.1140 544.9784 564.5389 582.3610 604.5302 639.9623 666.9583 677.1086 723.7175 756.9512 770.2844 778.7050 819.3064 828.8878 831.8702 848.7101 863.1849 887.1778 903.5036 912.1588 917.8621 935.8451 938.0013 954.5737 960.4069 993.9440 1054.6902 1055.6480 1062.1350 1069.7684 1072.3668 1100.3960 1102.5850 1129.8157 1143.9062 1151.1352 1155.0156 1176.1464 1188.4015 1219.7699 1221.2081 1232.3713 1248.1293 1254.9075 1275.7044 1311.4822 1312.7614 1319.7892 1323.8362 1335.0808 1345.5448 1364.2214 1373.4070 1379.5795 1388.3026 1388.9048 1417.8308 1425.4845 1447.5092 1453.2618 1459.3968 1463.3772 1464.1848 1472.9251 1478.2465 1479.9696 1481.3999 1484.2846 1487.0600 1590.6071 1605.8143 1630.6727 2933.0578 2966.1610 2973.1808 2981.4243 2982.8005 2986.3848 2990.1784 3025.4003 3043.9683 3051.5523 3059.1606 3060.1870 3070.8810 3071.3361 3087.6146 3093.6462 3099.9753 3136.2295 3159.1450 3172.2493 3222.2951 3416.4722 3525.5491</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.2865 4.2009 2.6279 2.7211 4.9539 4.0026 3.6449 3.4487 3.7849 2.3066 2.3680 3.9357 1.6609 2.0392 1.4791 1.8034 1.9189 1.8677 4.0369 2.9444 3.2189 4.8822 2.4114 2.4100 1.4560 2.7958 2.1313 3.2176 3.3371 4.0461 4.2257 4.2880 5.5800 4.1604 2.1034 2.3700 2.2126 4.3149 1.5943 1.4060 2.5915 1.4235 3.7091 3.2339 1.5008 4.2560 3.3818 1.2990 1.8896 2.5974 1.5021 1.3131 2.1859 1.8125 1.8079 2.2439 2.3136 1.6862 2.1909 2.0649 2.9695 2.1351 1.5508 1.5321 3.2358 2.0565 1.3664 2.0925 1.5117 1.3915 1.4119 1.7888 1.6623 1.4109 1.8476 1.2392 1.9022 1.3250 1.3904 1.3025 1.2687 1.3394 1.1996 1.2297 3.5021 6.2962 1.1631 1.1670 1.0877 1.0518 1.0522 1.0643 1.3943 1.5038 1.0911 1.0567 1.1014 6.9045 7.5084 9.1024 1.0670 1.0356 1.0428 1.0788 1.0552 1.0626 1.0359 1.0869 1.0923 1.0972 1.1090 1.0987 1.0972 1.0996 1.1006 1.1001 1.1009 1.0863 1.0929 1.0973 1.0984 1.0737 1.0652</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0004 0.0010 0.0021 0.0029 0.0092 0.0119 0.0179 0.0208 0.0388 0.0351 0.0441 0.0836 0.0432 0.0544 0.0399 0.0634 0.0764 0.0760 0.1931 0.1671 0.2150 0.4009 0.2060 0.2507 0.1682 0.3388 0.2667 0.4645 0.4977 0.7080 0.7935 0.8568 1.2015 1.0039 0.5513 0.6402 0.6828 1.4567 0.5573 0.5023 1.0249 0.5762 1.5123 1.3725 0.6588 1.9736 1.6265 0.6368 0.9379 1.3403 0.7787 0.7050 1.1879 1.0550 1.1849 1.4733 1.5378 1.1369 1.4844 1.4731 2.1270 1.6058 1.1956 1.1961 2.5433 1.6761 1.1370 1.8343 1.3283 1.2451 1.2959 1.6597 1.5939 1.4298 1.8760 1.2717 1.9642 1.3915 1.4831 1.4282 1.4099 1.5019 1.3623 1.3977 4.1479 7.5379 1.4358 1.4522 1.3649 1.3271 1.3290 1.3604 1.7952 1.9406 1.4108 1.3717 1.4351 10.2922 11.4074 14.2606 5.4084 5.3683 5.4313 5.6500 5.5314 5.5834 5.4573 5.8615 5.9633 6.0199 6.1147 6.0623 6.0964 6.1114 6.1819 6.2035 6.2330 6.2953 6.4264 6.5061 6.7194 7.3838 7.8007</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.2146 0.1509 0.0124 0.2002 0.4772 0.3123 3.3633 0.5955 2.7277 2.7609 4.6348 0.8027 3.0620 0.8548 1.5474 2.8952 1.0221 1.2844 0.6437 4.0525 1.4926 0.4297 0.2087 0.2133 96.1877 2.0441 71.7332 20.5288 3.9474 0.5634 11.7378 2.2302 2.1442 6.2588 36.3224 48.9417 37.9733 6.4599 25.7253 9.0099 5.9127 41.1569 0.4584 26.9089 10.9551 2.7664 61.2056 3.5630 4.9149 12.7346 0.8994 2.4746 14.2727 27.7876 7.5535 62.8175 44.1313 23.4952 76.4794 29.9713 43.2734 14.7121 7.3587 20.8538 84.4394 79.1639 47.8245 0.9316 13.6290 20.4201 13.3253 64.6795 40.6303 8.0556 7.3575 8.2802 28.0139 2.3568 5.4892 7.9337 42.5369 23.8509 7.0863 28.0355 20.4303 12.8878 19.0521 81.0100 8.1550 7.7643 0.9646 21.6600 21.1293 29.8998 5.3041 13.9695 11.3543 32.4480 51.8622 59.3196 57.4775 30.4028 21.3794 26.6576 24.5206 26.7630 36.7993 12.8555 48.1963 8.5506 22.0600 7.9729 82.6908 39.6519 45.5412 38.0040 34.6915 8.1216 19.8715 12.7006 4.3537 1.5735 20.5032</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 8 8 7 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 1 1</array>
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                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H23NO3/c1-4-14-8-12-6-5-7-15(16(12)20-14)19-10-13(18)9-17-11(2)3/h5-8,11,13,17-18H,4,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,16,19,18,17,15,6,8,7,11,5,14,10,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3/rA:43OOONCCCCC3C3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s1s5;s2;s1s9;s9;s7;s7;s2;s11s14;s14;s10;s11;s17s18;s16;s5;s6;s6;s7;s4;s8;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s17;s18;s3;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
