<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102235</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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="-0.7064"
                        y3="1.1692"
                        z3="-0.4547"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.5473"
                        y3="-0.3383"
                        z3="0.7605"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.3542"
                        y3="-0.5388"
                        z3="-0.8005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.4903"
                        y3="-1.3262"
                        z3="0.0994"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.4396"
                        y3="0.7630"
                        z3="-0.1119"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.9908"
                        y3="-0.9846"
                        z3="1.5071"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.6215"
                        y3="0.4031"
                        z3="1.3668"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0511"
                        y3="-0.8267"
                        z3="-0.1359"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0981"
                        y3="1.4775"
                        z3="-0.3689"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8961"
                        y3="0.6747"
                        z3="0.1484"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.6621"
                        y3="-1.1544"
                        z3="-1.0110"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.4593"
                        y3="0.5689"
                        z3="-0.0559"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.6184"
                        y3="1.2068"
                        z3="-0.7842"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9459"
                        y3="0.5843"
                        z3="-0.4363"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6803"
                        y3="1.0928"
                        z3="0.6248"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.4131"
                        y3="-0.4872"
                        z3="-1.1832"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.9092"
                        y3="0.5168"
                        z3="0.9466"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.6421"
                        y3="-1.0631"
                        z3="-0.8615"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.3902"
                        y3="-0.5612"
                        z3="0.2034"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.7043"
                        y3="-1.1767"
                        z3="0.5471"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.5332"
                        y3="-2.4021"
                        z3="-0.1042"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.2555"
                        y3="1.3908"
                        z3="-0.4874"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.1919"
                        y3="-0.9957"
                        z3="2.2558"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.7548"
                        y3="-1.7015"
                        z3="1.8304"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.6861"
                        y3="0.3474"
                        z3="1.6230"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.1590"
                        y3="1.1317"
                        z3="2.0406"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.3980"
                        y3="-1.4275"
                        z3="0.5041"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.7484"
                        y3="-1.0453"
                        z3="-1.1692"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.9805"
                        y3="1.6660"
                        z3="-1.4450"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.0995"
                        y3="2.4678"
                        z3="0.1037"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.8178"
                        y3="0.8375"
                        z3="1.2315"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.5449"
                        y3="-2.1210"
                        z3="-1.5133"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.2688"
                        y3="-0.5280"
                        z3="-1.6742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.2295"
                        y3="-1.3190"
                        z3="-0.0893"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.6370"
                        y3="2.2759"
                        z3="-0.5403"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.4434"
                        y3="1.1188"
                        z3="-1.8634"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.3137"
                        y3="1.9309"
                        z3="1.2107"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.8373"
                        y3="-0.8864"
                        z3="-2.0132"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.4835"
                        y3="0.9179"
                        z3="1.7776"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.0068"
                        y3="-1.9017"
                        z3="-1.4489"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.9120"
                        y3="-1.0922"
                        z3="1.6193"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.7169"
                        y3="-2.2441"
                        z3="0.3020"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.5078"
                        y3="-0.6802"
                        z3="-0.0060"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
               </bondArray>
               <formula concise="C 17 H 23 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</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/C17H23NO2/c1-12-3-5-13(6-4-12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,17,18,15,16,6,7,13,8,9,19,14,4,5,10,12,3,2,1/E:(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,17.3,19.1/rA:43OO1NCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17s18;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;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-3674.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=000102235.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">000102235</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="45">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 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">10 12 12 4 5 11 6 8 21 7 9 22 7 23 24 25 26 10 27 28 10 29 30 31 32 33 34 13 14 35 36 15 16 17 37 18 38 19 39 19 40 20 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4225 1.3705 1.2236 1.4752 1.4752 1.4608 1.5326 1.5415 1.0958 1.5327 1.5415 1.0958 1.5307 1.095 1.0964 1.0964 1.0949 1.5359 1.0941 1.0987 1.5352 1.0988 1.0973 1.0981 1.0956 1.0956 1.0948 1.5102 1.5069 1.0967 1.0968 1.387 1.3872 1.3948 1.0863 1.3948 1.0862 1.3949 1.0869 1.3948 1.0869 1.4913 1.0954 1.0953 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">10 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 23 5 5 5 6 6 25 4 4 4 10 10 27 5 5 5 10 10 29 1 1 1 8 8 9 3 3 3 32 32 33 1 1 2 12 12 12 14 14 35 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 19 19 19 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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="85">12 5 11 11 6 8 21 8 21 21 7 9 22 9 22 22 7 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 8 9 31 9 31 31 32 33 34 33 34 34 2 13 13 14 35 36 35 36 36 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 20 20 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">115.8308 102.7196 112.7868 112.788 104.4834 106.3013 112.8171 111.8937 112.1299 109.0464 104.4775 106.3099 112.8749 111.8989 112.1328 108.9826 104.6215 112.8005 110.65 111.8687 109.4312 107.4669 104.6195 110.6467 112.7887 109.4264 111.8898 107.4676 112.5024 106.8631 109.6527 111.6085 109.924 106.0466 112.5081 109.6295 110.2063 109.6277 109.1358 105.4926 110.2261 109.2787 107.879 111.7024 109.5545 108.0993 110.004 110.0048 113.9584 106.6268 107.9856 107.9744 125.4551 109.115 125.4299 112.9728 108.5126 108.5508 109.6581 109.5463 107.4414 119.4464 119.438 121.1155 119.4455 121.1157 119.4387 119.4388 121.1168 119.4442 120.0013 119.3108 120.6879 120.0054 119.3124 120.6822 119.9934 120.0022 120.0044 111.1521 111.1497 110.0717 106.9803 108.6893 108.696</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">12 12 12 10 10 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 8 8 8 21 21 21 3 3 3 6 6 6 21 21 21 3 3 3 9 9 9 22 22 22 3 3 3 7 7 7 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 2 2 2 12 12 35 35 36 36 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">8 9 31 2 13 6 8 21 6 8 21 7 9 22 7 9 22 32 33 34 32 33 34 7 23 24 7 23 24 7 23 24 10 27 28 10 27 28 10 27 28 6 25 26 6 25 26 6 25 26 10 29 30 10 29 30 10 29 30 5 25 26 5 25 26 5 25 26 1 9 31 1 9 31 1 9 31 1 8 31 1 8 31 1 8 31 14 35 36 14 35 36 15 16 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 20 18 20 17 20 17 20 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-58.6734 178.208 60.9077 0.0017 -179.9491 42.2214 -76.255 164.2793 -79.4807 162.043 42.5772 -42.2237 76.2597 -164.3142 79.4775 -162.0391 -42.613 -63.5133 179.3188 57.9097 -179.332 63.5002 -57.909 -25.6948 -147.5143 92.0628 88.9027 -32.9168 -153.3397 -148.2027 89.9778 -30.4451 58.9636 -178.2102 -63.6937 -54.5117 68.3145 -177.169 -179.1393 -56.3131 58.2034 25.706 -92.0433 147.5432 -88.9007 153.35 32.9365 148.2822 30.5329 -89.8806 -58.9735 63.2913 178.9789 54.5022 176.767 -67.5454 179.0909 -58.6443 57.0433 -0.0071 118.5734 -122.4325 122.422 -118.9974 -0.0034 -118.5949 -0.0144 118.9797 -162.3015 -40.61 79.1387 77.5783 -160.7303 -40.9816 -39.7969 81.8945 -158.3568 162.8465 40.6098 -79.9922 40.5806 -81.656 157.742 -74.5018 163.2615 42.6595 -178.4626 59.7164 -56.7565 1.5866 -120.2344 123.2926 -90.0304 90.0043 31.1438 -148.8215 148.8261 -31.1392 -179.9845 0.1333 -0.0198 -179.902 179.9764 -0.13 0.0117 179.9053 0.0159 179.9136 179.9002 -0.2022 0.0002 -179.9194 -179.8952 0.1851 -0.0043 179.9765 -179.9005 0.0802 -0.0038 -179.9846 179.9147 -0.066 30.4618 149.5031 -90.0141 -149.5574 -30.5161 89.9667</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</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= 11549 LenP2D= 36581.</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= 8.04D-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 37 out of a maximum of 258</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">0.00104 0.00192 0.00431 0.00544 0.00750 0.00844 0.00896 0.01201 0.01633 0.01692 0.01905 0.02136 0.02156 0.02168 0.02181 0.02229 0.02267 0.02341 0.02422 0.02497 0.02827 0.03137 0.03658 0.03809 0.04283 0.04366 0.04769 0.04912 0.05068 0.05079 0.05288 0.05483 0.05615 0.06004 0.06250 0.06480 0.06798 0.06889 0.06974 0.07072 0.07130 0.07167 0.07272 0.07509 0.07636 0.07861 0.07934 0.08327 0.08531 0.08812 0.09292 0.09464 0.10011 0.12328 0.13674 0.15112 0.15699 0.15944 0.15973 0.15999 0.16009 0.16035 0.16047 0.16083 0.16237 0.16600 0.16954 0.18245 0.18564 0.20362 0.21852 0.22533 0.23244 0.24016 0.24145 0.24759 0.25733 0.25885 0.26267 0.26884 0.27128 0.28126 0.28862 0.29165 0.29717 0.30712 0.31745 0.31982 0.33360 0.33623 0.33837 0.33866 0.33953 0.34013 0.34028 0.34053 0.34109 0.34152 0.34180 0.34195 0.34214 0.34223 0.34235 0.34263 0.34296 0.34351 0.34444 0.34565 0.35155 0.35184 0.35256 0.35445 0.36327 0.38411 0.41940 0.43224 0.45095 0.46521 0.47101 0.47360 0.51634 0.59624 0.86549</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.03566150D-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">0.00162008 0.00000144 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000075 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">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 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</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">0.000058 0.000013 0.007698 0.001620</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">-2.050330e-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="45">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 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">10 12 12 4 5 11 6 8 21 7 9 22 7 23 24 25 26 10 27 28 10 29 30 31 32 33 34 13 14 35 36 15 16 17 37 18 38 19 39 19 40 20 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.5042 1.3933 1.2545 1.4999 1.4996 1.4816 1.5753 1.5507 1.1038 1.5753 1.5507 1.1038 1.5673 1.1045 1.1044 1.1044 1.1048 1.5433 1.105 1.1048 1.5375 1.1043 1.106 1.1058 1.1046 1.1047 1.1169 1.5257 1.5302 1.1053 1.1014 1.4182 1.4154 1.4107 1.0963 1.4136 1.0967 1.4198 1.0972 1.4175 1.0971 1.5194 1.1046 1.1043 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">10 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 23 5 5 5 6 6 25 4 4 4 10 10 27 5 5 5 10 10 29 1 1 1 8 8 9 3 3 3 32 32 33 1 1 2 12 12 12 14 14 35 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 19 19 19 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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="85">12 5 11 11 6 8 21 8 21 21 7 9 22 9 22 22 7 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 8 9 31 9 31 31 32 33 34 33 34 34 2 13 13 14 35 36 35 36 36 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 20 20 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">116.9756 101.3172 113.9127 113.9333 105.0924 107.3446 110.0047 112.0399 112.5604 109.579 105.0195 107.4095 110.0186 112.1457 112.5177 109.5155 103.7964 111.6551 110.6147 112.4905 111.0638 107.2737 103.8377 110.518 111.8201 111.0381 112.4385 107.2418 109.8985 110.8191 108.3235 109.9029 109.1432 108.7109 109.9599 108.4079 110.7489 109.2606 110.0827 108.3336 109.7948 106.5514 106.6706 112.6118 109.7116 111.2785 108.9895 109.071 115.0307 107.7205 107.8769 107.9169 123.8158 110.8448 125.3337 111.4441 107.0208 109.1614 109.8783 110.4541 108.7862 120.6897 120.7728 118.5372 120.5569 119.3365 120.0998 120.7016 119.5813 119.7162 121.2343 119.459 119.3067 121.0776 119.5085 119.4138 117.8886 120.9413 121.1618 111.4913 111.5652 111.0736 108.0232 107.1773 107.2951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">12 12 12 10 10 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 8 8 8 21 21 21 3 3 3 6 6 6 21 21 21 3 3 3 9 9 9 22 22 22 3 3 3 7 7 7 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 2 2 2 12 12 35 35 36 36 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">8 9 31 2 13 6 8 21 6 8 21 7 9 22 7 9 22 32 33 34 32 33 34 7 23 24 7 23 24 7 23 24 10 27 28 10 27 28 10 27 28 6 25 26 6 25 26 6 25 26 10 29 30 10 29 30 10 29 30 5 25 26 5 25 26 5 25 26 1 9 31 1 9 31 1 9 31 1 8 31 1 8 31 1 8 31 14 35 36 14 35 36 15 16 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 20 18 20 17 20 17 20 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-84.5002 153.2738 34.3142 -2.1579 177.0144 44.0378 -75.3947 165.441 -78.7346 161.8329 42.6686 -44.1356 75.4135 -165.4523 78.6226 -161.8284 -42.6942 -63.7137 178.928 57.5503 -179.2865 63.3551 -58.0226 -26.8606 -148.2802 92.3336 89.3893 -32.0303 -151.4165 -146.5777 92.0028 -27.3834 61.5494 -176.7845 -57.6108 -53.3309 68.3352 -172.491 -179.0133 -57.3472 61.8265 27.1669 -91.9732 148.6373 -89.1705 151.6894 32.2999 146.8315 27.6915 -91.6981 -61.6257 57.7635 176.4874 53.2617 172.651 -68.6252 178.9178 -61.6929 57.0309 -0.1809 118.6025 -121.2371 120.6779 -120.5386 -0.3783 -119.0672 -0.2838 119.8765 -164.5782 -46.0309 78.4975 73.2102 -168.2425 -43.7141 -45.9215 72.6258 -162.8458 166.4531 46.0227 -77.6404 47.5857 -72.8447 163.4922 -71.2645 168.3051 44.642 -101.9982 137.8503 20.2748 77.1589 -42.9927 -160.5682 -64.7486 115.0673 53.7041 -126.48 173.7265 -6.4577 -179.7756 1.1733 0.4045 -178.6466 179.6971 -0.6282 -0.4831 179.1915 0.1201 -179.8824 179.164 -0.8386 0.039 179.9531 -179.6352 0.2789 -0.5579 178.4086 179.4446 -1.5888 0.4785 -178.4856 -179.4357 1.6002 34.2766 155.1514 -85.1869 -146.7909 -25.916</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.7064"
                                 y3="1.1692"
                                 z3="-0.4547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.5473"
                                 y3="-0.3383"
                                 z3="0.7605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.3542"
                                 y3="-0.5388"
                                 z3="-0.8005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.4903"
                                 y3="-1.3262"
                                 z3="0.0994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.4396"
                                 y3="0.7630"
                                 z3="-0.1119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.9908"
                                 y3="-0.9846"
                                 z3="1.5071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.6215"
                                 y3="0.4031"
                                 z3="1.3668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0511"
                                 y3="-0.8267"
                                 z3="-0.1359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.0981"
                                 y3="1.4775"
                                 z3="-0.3689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8961"
                                 y3="0.6747"
                                 z3="0.1484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.6621"
                                 y3="-1.1544"
                                 z3="-1.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.4593"
                                 y3="0.5689"
                                 z3="-0.0559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.6184"
                                 y3="1.2068"
                                 z3="-0.7842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9459"
                                 y3="0.5843"
                                 z3="-0.4363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6803"
                                 y3="1.0928"
                                 z3="0.6248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4131"
                                 y3="-0.4872"
                                 z3="-1.1832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.9092"
                                 y3="0.5168"
                                 z3="0.9466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.6421"
                                 y3="-1.0631"
                                 z3="-0.8615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.3902"
                                 y3="-0.5612"
                                 z3="0.2034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.7043"
                                 y3="-1.1767"
                                 z3="0.5471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.5332"
                                 y3="-2.4021"
                                 z3="-0.1042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.2555"
                                 y3="1.3908"
                                 z3="-0.4874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.1919"
                                 y3="-0.9957"
                                 z3="2.2558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.7548"
                                 y3="-1.7015"
                                 z3="1.8304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.6861"
                                 y3="0.3474"
                                 z3="1.6230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.1590"
                                 y3="1.1317"
                                 z3="2.0406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.3980"
                                 y3="-1.4275"
                                 z3="0.5041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.7484"
                                 y3="-1.0453"
                                 z3="-1.1692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.9805"
                                 y3="1.6660"
                                 z3="-1.4450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.0995"
                                 y3="2.4678"
                                 z3="0.1037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.8178"
                                 y3="0.8375"
                                 z3="1.2315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.5449"
                                 y3="-2.1210"
                                 z3="-1.5133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.2688"
                                 y3="-0.5280"
                                 z3="-1.6742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.2295"
                                 y3="-1.3190"
                                 z3="-0.0893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.6370"
                                 y3="2.2759"
                                 z3="-0.5403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.4434"
                                 y3="1.1188"
                                 z3="-1.8634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.3137"
                                 y3="1.9309"
                                 z3="1.2107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.8373"
                                 y3="-0.8864"
                                 z3="-2.0132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.4835"
                                 y3="0.9179"
                                 z3="1.7776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.0068"
                                 y3="-1.9017"
                                 z3="-1.4489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.9120"
                                 y3="-1.0922"
                                 z3="1.6193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.7169"
                                 y3="-2.2441"
                                 z3="0.3020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.5078"
                                 y3="-0.6802"
                                 z3="-0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23NO2/c1-12-3-5-13(6-4-12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,17,18,15,16,6,7,13,8,9,19,14,4,5,10,12,3,2,1/E:(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,17.3,19.1/rA:43OO1NCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17s18;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.306736 0.000000 4.042683 5.147973 0.000000 3.779437 4.208944 1.475175 0.000000 3.770848 5.181034 1.475177 2.304468 0.000000 4.390307 4.644294 2.378196 1.532583 2.424188 0.000000 4.385519 5.256783 2.378196 2.424128 1.532700 1.530744 0.000000 2.427647 2.791729 2.414301 1.541481 2.869260 2.546923 3.221408 0.000000 2.413015 4.226300 2.414442 2.869470 1.541487 3.221525 2.547104 2.541621 0.000000 1.422549 2.714966 2.900905 2.558804 2.558309 2.997851 2.997677 1.535921 1.535217 0.000000 5.501595 6.508524 1.460779 2.445244 2.445263 3.027029 3.026977 3.729947 3.730052 4.344257 0.000000 1.370496 1.223628 4.995119 4.383476 4.903064 4.965856 5.278834 2.873362 3.684918 2.366610 6.430670 0.000000 2.348335 2.433246 6.222486 5.770239 6.111326 6.443246 6.648991 4.245073 4.742481 3.674858 7.657179 1.510248 0.000000 3.698884 2.834926 7.394961 6.735106 7.394781 7.372656 7.781359 5.201074 6.110015 4.878013 8.800626 2.515576 1.506916 0.000000 4.518218 3.447050 8.321466 7.585849 8.159919 7.996238 8.363380 6.091969 6.861643 5.612308 9.747112 3.333566 2.499942 1.387029 0.000000 4.499406 3.465970 7.776893 7.071486 8.023439 7.893216 8.476434 5.574009 6.849734 5.595603 9.101322 3.333330 2.499957 1.387173 2.415918 0.000000 5.824451 4.448820 9.485633 8.640949 9.411753 9.043139 9.540636 7.170954 8.171312 6.853770 10.880142 4.561725 3.781684 2.402398 1.394821 2.789692 0.000000 5.809914 4.463587 9.011771 8.193197 9.293751 8.952284 9.639987 6.736565 8.161372 6.840169 10.305689 4.561604 3.781690 2.402460 2.789633 1.394845 2.415916 0.000000 6.371492 4.879931 9.796002 8.913996 9.923603 9.480615 10.125093 7.453761 8.748432 7.390578 11.134630 5.065386 4.281081 2.774165 2.415999 2.416001 1.394916 1.394837 0.000000 7.837431 6.217484 11.158556 10.205521 11.330632 10.739817 11.464791 8.788971 10.196611 8.806448 12.464190 6.512354 5.772331 4.265415 3.781698 3.781712 2.499985 2.499946 1.491251 0.000000 4.568132 4.653757 2.151920 1.095835 3.292336 2.194309 3.349236 2.163218 3.912886 3.494367 2.628927 4.976870 6.326574 7.141961 8.048624 7.285751 8.994347 8.318771 9.116501 10.331128 0.000000 4.554612 6.182195 2.152610 3.292773 1.095822 3.349630 2.194440 3.912677 2.162391 3.493223 2.630119 5.789702 6.882765 8.241117 9.009679 8.896946 10.302493 10.204120 10.845203 12.275955 4.183210 0.000000 4.267471 4.080406 3.301616 2.201893 3.202465 1.094950 2.188771 2.655224 3.607571 2.985041 4.098665 4.595997 6.101770 6.885956 7.365401 7.464001 8.344428 8.431706 8.834794 10.044262 2.768401 4.180786 0.000000 5.463711 5.578106 2.904133 2.176275 3.153671 1.096433 2.159175 3.455663 4.205665 4.080149 3.032502 5.991634 7.477434 8.346472 8.967301 8.790387 9.954640 9.795693 10.337719 11.542671 2.392869 3.896821 1.766855 0.000000 5.457985 6.330037 2.903904 3.153384 2.176319 2.159097 1.096410 4.205409 3.455797 4.079911 3.032150 6.374458 7.738792 8.877402 9.448887 9.558596 10.618220 10.716061 11.203805 12.530062 3.895889 2.393301 2.902652 2.260161 0.000000 4.260091 5.093998 3.301594 3.202607 2.201802 2.188981 1.094884 3.607731 2.655330 2.984960 4.098515 5.103014 6.431445 7.544156 7.966218 8.387516 9.154627 9.523586 9.870584 11.205826 4.180853 2.767712 2.346790 2.902789 1.766791 0.000000 2.853149 2.244168 3.351252 2.133486 3.798562 2.815099 3.806087 1.094121 3.477283 2.189491 4.533504 2.783662 4.206890 4.878643 5.670592 5.184383 6.614898 6.203262 6.849858 8.106295 2.424655 4.879159 2.544205 3.619704 4.773888 4.066135 0.000000 2.549566 3.081206 2.680051 2.173124 3.410336 3.492080 4.096811 1.098691 2.970975 2.171701 3.918415 2.952798 4.068848 5.022867 6.104154 5.191604 7.158240 6.397928 7.285465 8.626186 2.482064 4.324255 3.717093 4.297283 5.024090 4.566524 1.751796 0.000000 2.529631 4.618097 2.676486 3.405632 2.172910 4.094054 3.491993 2.964976 1.098796 2.167377 3.915864 3.868521 4.668769 6.108172 6.998492 6.751513 8.323928 8.117419 8.817384 10.288088 4.318872 2.483618 4.563470 5.021598 4.297860 3.718030 3.984098 2.990867 0.000000 2.779406 4.648089 3.381049 3.814076 2.179150 3.831842 2.859177 3.465585 1.097291 2.159948 4.574911 4.036874 4.963574 6.355001 6.937424 7.266505 8.285901 8.563366 9.014421 10.468690 4.893592 2.481464 4.078714 4.806722 3.673536 2.580559 4.269518 3.973363 1.748003 0.000000 2.046584 2.682917 3.529384 2.959815 2.946881 2.849199 2.840377 2.166512 2.147102 1.098062 4.875973 2.629587 4.000862 5.053564 5.537361 5.911677 6.740664 7.051471 7.414082 8.783598 3.901500 3.883110 2.509574 3.928253 3.918828 2.494477 2.415692 3.051739 3.033469 2.360628 0.000000 5.946186 6.742632 2.104568 2.730181 3.391617 3.581822 3.939381 3.972289 4.499520 4.887835 1.095608 6.738694 7.932131 8.976205 10.000215 9.111752 11.058811 10.262503 11.178392 12.457121 2.472148 3.670009 4.583560 3.461296 3.993659 5.013081 4.663435 3.960928 4.574077 5.445343 5.493444 0.000000 5.942050 7.240371 2.104557 3.391584 2.730098 3.939345 3.581651 4.499398 3.972301 4.887623 1.095580 7.006384 8.124626 9.363776 10.339100 9.694428 11.528568 10.954202 11.809266 13.177872 3.668877 2.473270 5.013079 3.993935 3.460837 4.583187 5.410987 4.577842 3.959683 4.709587 5.488086 1.757148 0.000000 6.068714 6.899924 2.152038 2.745701 2.745720 2.769855 2.769751 4.207560 4.207642 4.775950 1.094791 6.950203 8.273578 9.377149 10.224033 9.740033 11.336397 10.901994 11.648063 12.950229 2.905746 2.906919 3.851108 2.450774 2.450335 3.850893 4.869013 4.617505 4.615642 4.916707 5.085086 1.771908 1.771760 0.000000 2.592997 3.116660 6.624554 6.298694 6.276740 6.818712 6.805383 4.836502 4.804997 3.939663 8.078699 2.129664 1.096726 2.141389 2.632918 3.347025 4.001574 4.503634 4.763270 6.227392 6.986046 6.949299 6.468371 7.892720 7.875708 6.447004 4.900731 4.784017 4.744657 4.783931 4.140521 8.476977 8.464588 8.660746 0.000000 2.570723 3.132249 6.122872 5.845683 6.148499 6.731648 6.908649 4.356691 4.794520 3.923879 7.508805 2.130235 1.096833 2.140049 3.345973 2.630898 4.502252 3.999522 4.761438 6.225504 6.344925 6.844167 6.551712 7.746995 7.973695 6.828489 4.490240 3.918269 4.477206 5.131006 4.504771 7.710721 7.888332 8.244010 1.768320 0.000000 4.417573 3.606233 8.303074 7.624835 7.951536 7.870433 8.082446 6.180515 6.619055 5.463381 9.747821 3.406893 2.716245 2.158985 1.086318 3.404092 2.148266 3.875912 3.396626 4.646903 8.208769 8.752511 7.209719 8.870121 9.147342 7.560999 5.829087 6.336130 6.836656 6.530149 5.246737 10.114982 10.305006 10.164867 2.448744 3.688851 0.000000 4.383175 3.638396 7.301311 6.685434 7.699918 7.682780 8.289807 5.236819 6.597023 5.432736 8.562478 3.406436 2.716182 2.159020 3.403957 1.086189 3.875843 2.148241 3.396523 4.646838 6.820916 8.544420 7.388339 8.548546 9.348399 8.333921 4.956547 4.665429 6.378432 7.139854 5.930419 8.487368 9.119453 9.278760 3.689213 2.446676 4.307861 0.000000 6.584920 5.194093 10.273700 9.401140 10.102580 9.667215 10.126441 7.967139 8.863660 7.561213 11.674550 5.359674 4.645996 3.384089 2.147340 3.876493 1.086859 3.405461 2.162070 2.718792 9.791039 10.985444 8.896803 10.568199 11.185228 9.648455 7.380904 8.052215 9.087579 8.880992 7.322136 11.903384 12.333779 12.069938 4.691736 5.442394 2.460808 4.962664 0.000000 6.561975 5.216590 9.481890 8.656162 9.905689 9.515031 10.292931 7.259032 8.847304 7.539180 10.704001 5.359484 4.646058 3.384208 3.876450 2.147391 3.405450 1.086874 2.161951 2.718666 8.659689 10.820344 9.042363 10.299647 11.350468 10.265964 6.712715 6.815011 8.747883 9.338908 7.827064 10.554175 11.361204 11.333247 5.443661 4.689675 4.962749 2.460894 4.311344 0.000000 8.213125 6.466476 11.536418 10.515355 11.631752 10.903908 11.632768 9.137198 10.524182 9.103192 12.846413 6.870436 6.251753 4.771383 4.025809 4.523531 2.655676 3.362687 2.145369 1.095396 10.667169 12.595695 10.124388 11.684607 12.680086 11.300012 8.391198 9.098377 10.717236 10.733162 8.948941 12.885883 13.597755 13.254047 6.620694 6.850059 4.717399 5.462654 2.471067 3.701206 0.000000 8.205400 6.473504 11.255790 10.250391 11.562070 10.848661 11.691911 8.892615 10.518300 9.095425 12.496042 6.870125 6.251659 4.771307 4.523278 4.025868 3.362418 2.655803 2.145229 1.095251 10.259362 12.536906 10.176451 11.585781 12.739518 11.519720 8.158387 8.675417 10.600965 10.890502 9.121476 12.396056 13.246840 12.985307 6.851661 6.618750 5.462429 4.717499 3.700934 2.471301 1.760743 0.000000 8.431767 7.010918 11.889418 11.017560 12.034717 11.601721 12.254715 9.560905 10.829242 9.502259 13.216700 7.158498 6.233089 4.753425 4.265114 4.264929 3.015456 3.015084 2.131253 1.094552 11.174894 12.939189 10.940697 12.441333 13.333739 11.982728 8.951644 9.336143 10.843423 11.065114 9.528989 13.218201 13.878068 13.752397 6.594717 6.592669 5.088092 5.087724 3.135752 3.135127 1.779416 1.779373 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1383695 0.1189031 0.1168230</array>
                  </module>
               </module>
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                             rows="246">1.13230 0.85932 0.94485 0.89390 0.99873 1.23149 1.23112 0.12842 0.40961 0.40859 1.13247 0.85918 0.97348 0.85011 1.31719 1.04333 1.04084 0.42820 0.27316 0.29366 1.15943 0.83076 0.83661 0.76327 0.96195 0.89950 1.15343 0.09334 0.02797 0.32505 1.17435 0.81397 0.73112 0.59321 0.85580 0.91256 0.83370 0.00645 0.18379 0.06346 1.17435 0.81404 0.73323 0.57024 0.91043 0.83401 0.85815 0.12910 0.02139 0.08221 1.17425 0.81419 0.72502 0.60397 0.91788 0.87425 0.89432 0.23050 0.13938 0.13765 1.17425 0.81419 0.72522 0.60451 0.92140 0.88072 0.88383 0.26133 0.13246 0.11478 1.17423 0.81411 0.72305 0.63480 0.89158 0.86347 0.93631 0.09470 0.11511 0.23021 1.17425 0.81409 0.72501 0.63726 0.85635 0.89486 0.93144 0.07341 0.17468 0.22669 1.17434 0.81407 0.74366 0.52385 0.76646 0.89677 0.91922 -0.01921 0.06682 0.11127 1.17423 0.81426 0.73586 0.68169 0.83678 0.92743 0.94122 0.12922 0.21945 0.20986 1.17456 0.81393 0.80658 0.22209 0.85826 0.80867 0.80415 0.02667 0.09188 0.11846 1.17415 0.81406 0.72068 0.73712 0.87377 0.92645 0.92797 0.10682 0.21690 0.23742 1.17433 0.81397 0.75558 0.34645 0.87477 0.86708 0.87423 -0.06333 -0.08340 -0.08995 1.17435 0.81400 0.75352 0.52439 0.89820 0.87393 0.86608 0.10273 0.23993 0.15247 1.17435 0.81400 0.75343 0.52385 0.90043 0.86212 0.87592 0.13811 0.13318 0.22604 1.17435 0.81401 0.75198 0.53131 0.89842 0.86252 0.87401 0.14916 0.13778 0.21476 1.17435 0.81401 0.75191 0.53233 0.89526 0.87259 0.86714 0.11459 0.23112 0.15467 1.17437 0.81402 0.75991 0.35227 0.88137 0.85888 0.86324 -0.05165 -0.04731 -0.06343 1.17415 0.81429 0.72585 0.71427 0.89886 0.92440 0.93150 0.16749 0.22494 0.23760 0.52295 0.23418 0.52312 0.23244 0.51833 0.24974 0.52073 0.23632 0.52057 0.23688 0.51912 0.25811 0.51497 0.22725 0.51359 0.25961 0.51261 0.24953 0.51897 0.27757 0.52271 0.24425 0.51723 0.25113 0.51734 0.25261 0.52182 0.27888 0.51084 0.23809 0.51059 0.23798 0.52155 0.24257 0.52159 0.24133 0.52124 0.24365 0.52121 0.24355 0.51408 0.26170 0.51414 0.26160 0.51240 0.25297</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2791 0.5054 0.2131</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3917</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.9390 -115.5417 -120.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2792 -2.7844 4.8240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2214 -3.3814 -7.8400 -0.2792 -2.7844 4.8240</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.0122 4.1162 -4.1493 5.8495 -19.7408 23.9907 21.6400 4.1509 -1.6330 13.4937</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10449.2062 -836.2768 -657.1684 -104.7360 117.3014 14.7804 12.5310 -0.5195 2.5192 -1942.8768 -1975.5988 -242.9471 47.5668 1.1987 0.1954</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="-0.494445"
                                 y3="1.362025"
                                 z3="-0.424493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.285244"
                                 y3="1.667971"
                                 z3="1.757013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.825316"
                                 y3="-1.094347"
                                 z3="-0.741321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.097311"
                                 y3="-1.289831"
                                 z3="0.555361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.163437"
                                 y3="0.364962"
                                 z3="-0.671876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.957068"
                                 y3="-0.521111"
                                 z3="1.628382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.6798"
                                 y3="0.594846"
                                 z3="0.798513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.684668"
                                 y3="-0.671795"
                                 z3="0.39017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.862933"
                                 y3="1.15703"
                                 z3="-0.965278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.80303"
                                 y3="0.83978"
                                 z3="0.102339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.00361"
                                 y3="-1.97709"
                                 z3="-0.907539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.467872"
                                 y3="1.720848"
                                 z3="0.516982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.759271"
                                 y3="2.15958"
                                 z3="-0.166796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.817915"
                                 y3="1.05554"
                                 z3="-0.124028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.360621"
                                 y3="0.620613"
                                 z3="1.111887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.27428"
                                 y3="0.443291"
                                 z3="-1.315761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.339931"
                                 y3="-0.394185"
                                 z3="1.147707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.256919"
                                 y3="-0.572034"
                                 z3="-1.27501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.810878"
                                 y3="-1.005239"
                                 z3="-0.044201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.89158"
                                 y3="-2.072355"
                                 z3="-0.00069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.006017"
                                 y3="-2.366943"
                                 z3="0.778483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.925381"
                                 y3="0.61284"
                                 z3="-1.431088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.326554"
                                 y3="-0.106423"
                                 z3="2.434847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.688186"
                                 y3="-1.200989"
                                 z3="2.100472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.776838"
                                 y3="0.476813"
                                 z3="0.846427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.443534"
                                 y3="1.610862"
                                 z3="1.162593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.075828"
                                 y3="-0.835379"
                                 z3="1.297718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.187334"
                                 y3="-1.165374"
                                 z3="-0.463954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.484422"
                                 y3="0.85109"
                                 z3="-1.956562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.063547"
                                 y3="2.244452"
                                 z3="-0.989914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.005961"
                                 y3="1.383893"
                                 z3="1.043417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.664322"
                                 y3="-3.027945"
                                 z3="-0.935852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.488117"
                                 y3="-1.754025"
                                 z3="-1.874883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.777424"
                                 y3="-1.888095"
                                 z3="-0.107071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.124651"
                                 y3="3.051789"
                                 z3="0.373797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.539044"
                                 y3="2.441499"
                                 z3="-1.208449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.000354"
                                 y3="1.070174"
                                 z3="2.044607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.856467"
                                 y3="0.757116"
                                 z3="-2.280012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.746127"
                                 y3="-0.718216"
                                 z3="2.114069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.59591"
                                 y3="-1.033802"
                                 z3="-2.21063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.806861"
                                 y3="-2.697385"
                                 z3="0.906144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.840462"
                                 y3="-2.737894"
                                 z3="-0.880361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.901095"
                                 y3="-1.616656"
                                 z3="0.009242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23NO2/c1-12-3-5-13(6-4-12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,17,18,15,16,6,7,13,8,9,19,14,4,5,10,12,3,2,1/E:(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,17.3,19.1/rA:43OO1NCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17s18;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.336768 0.000000 4.150765 5.546961 0.000000 3.842833 4.651262 1.499862 0.000000 3.810096 5.233363 1.499577 2.319714 0.000000 4.444126 4.775545 2.441608 1.575273 2.473641 0.000000 4.427359 5.169330 2.440206 2.472933 1.575285 1.567285 0.000000 2.493337 3.350121 2.457885 1.550748 2.889135 2.592234 3.277489 0.000000 2.438075 4.193202 2.458666 2.890399 1.550731 3.277249 2.593842 2.563230 0.000000 1.504224 2.790113 2.922713 2.532910 2.529106 2.969968 2.969925 1.543280 1.537481 0.000000 5.631660 6.954012 1.481634 2.499275 2.499327 3.105805 3.103276 3.795158 3.795858 4.381589 0.000000 1.393264 1.254522 5.285841 4.666497 4.969993 5.083472 5.276899 3.220908 3.689071 2.470872 6.755821 0.000000 2.404524 2.472949 6.488893 6.000528 6.209205 6.563939 6.696405 4.493062 4.796608 3.808451 7.962242 1.525696 0.000000 3.340051 3.213691 7.009678 6.399393 7.036782 7.173365 7.568292 4.849880 5.743695 4.631515 8.425377 2.525120 1.530183 0.000000 4.215648 3.312264 7.616637 6.757545 7.736835 7.424208 8.046567 5.257959 6.582931 5.265977 8.988131 3.151575 2.562766 1.418160 0.000000 3.980165 4.458264 7.286877 6.863088 7.465946 7.867047 8.231677 5.361416 6.188509 5.286520 8.634138 3.587064 2.561449 1.415396 2.435646 0.000000 5.378408 4.589579 8.410108 7.514362 8.728943 8.311880 9.080510 6.078381 7.665000 6.352278 9.696978 4.456907 3.861274 2.456735 1.410726 2.811699 0.000000 5.199944 5.475855 8.116660 7.612502 8.493769 8.712167 9.248029 6.171323 7.333341 6.372856 9.373719 4.777595 3.863689 2.458554 2.814788 1.413550 2.430653 0.000000 5.821942 5.556239 8.664743 7.935990 9.099986 8.939172 9.661439 6.518587 8.025657 6.867995 9.900203 5.158312 4.398115 2.867940 2.466411 2.465002 1.419796 1.417543 0.000000 7.263324 6.964952 9.794034 9.040006 10.367949 10.102281 10.931914 7.714523 9.380877 8.227890 10.933280 6.638748 5.917165 4.387067 3.859489 3.861107 2.557867 2.558705 1.519390 0.000000 4.654068 5.298155 2.144890 1.103761 3.302494 2.243641 3.402080 2.184097 3.934408 3.491048 2.642922 5.370877 6.640100 6.815137 7.040648 7.192037 7.615185 7.758142 7.977148 8.936505 0.000000 4.605183 6.199024 2.144857 3.302722 1.103814 3.403503 2.243158 3.933127 2.183304 3.485969 2.643475 5.840363 6.976777 7.865305 8.667446 8.202225 9.670072 9.259747 9.966764 11.236679 4.176754 0.000000 4.284041 4.080810 3.363451 2.232818 3.251816 1.104491 2.236211 2.682562 3.656789 2.942281 4.181323 4.627612 6.145643 6.756663 6.855444 7.611849 7.779108 8.455110 8.554025 9.735025 2.820681 4.244885 0.000000 5.525573 5.751860 2.971818 2.219492 3.226992 1.104371 2.218150 3.496613 4.276754 4.059728 3.122493 6.134289 7.616011 8.147507 8.311367 8.819023 9.114032 9.581459 9.740131 10.821534 2.436555 3.977205 1.778742 0.000000 5.504772 6.244746 2.966129 3.222672 2.218292 2.217853 1.104410 4.274731 3.497972 4.059133 3.113827 6.375936 7.787892 8.668707 9.142445 9.305854 10.158662 10.309066 10.727974 11.973631 3.971022 2.435273 2.977774 2.360681 0.000000 4.263340 4.766333 3.365300 3.255007 2.235174 2.235826 1.104837 3.663127 2.689256 2.948044 4.180017 4.954878 6.367351 7.395432 7.866892 8.189634 9.009422 9.295419 9.692496 11.033308 4.246991 2.820534 2.411502 2.974219 1.778688 0.000000 2.851772 2.886213 3.432846 2.200912 3.854017 2.917129 3.909394 1.105029 3.504938 2.182639 4.646949 3.086561 4.376342 4.556114 4.672957 5.233423 5.435771 5.926759 6.040109 7.194494 2.518119 4.935867 2.624920 3.718496 4.901531 4.164588 0.000000 2.620953 3.889604 2.653474 2.168526 3.352960 3.530491 4.109685 1.104757 2.907321 2.172651 3.926781 3.468749 4.452651 4.592388 5.133900 4.818649 5.808859 5.536222 6.015014 7.151801 2.508989 4.250928 3.755088 4.339760 5.047516 4.577770 1.795779 0.000000 2.562869 4.704145 2.656979 3.356923 2.169292 4.111380 3.532108 2.909628 1.104317 2.168755 3.930058 3.948536 4.787937 5.613801 6.605530 5.808577 7.599933 6.923545 7.766884 9.084568 4.255381 2.508220 4.572799 5.052438 4.340142 3.760918 3.926659 2.824259 0.000000 2.774647 4.369478 3.433609 3.857482 2.200770 3.911802 2.920949 3.508623 1.106046 2.180601 4.646724 3.875025 4.893291 6.062579 6.951572 6.596848 8.145141 7.848764 8.570965 9.990379 4.939180 2.514601 4.162304 4.905201 3.722720 2.634215 4.320839 3.927304 1.791997 0.000000 2.107112 2.416513 3.554858 2.928830 2.938563 2.788914 2.798569 2.180782 2.195615 1.105833 4.907987 2.551573 4.030295 4.973985 5.421023 5.859300 6.591114 6.958765 7.304804 8.683718 3.890896 3.903936 2.429214 3.872119 3.883441 2.451016 2.419707 3.072634 3.084263 2.448160 0.000000 6.076281 7.334940 2.116736 2.774937 3.439823 3.655095 4.016575 4.023446 4.556301 4.921801 1.104632 7.141511 8.292431 8.562580 9.050134 8.672670 9.610124 9.259323 9.729635 10.640242 2.475044 3.683575 4.656879 3.543671 4.086262 5.096151 4.761666 3.972569 4.565164 5.510315 5.518034 0.000000 6.062191 7.631017 2.117792 3.440569 2.773465 4.017096 3.649331 4.557183 4.024079 4.921087 1.104654 7.298601 8.411807 8.941438 9.636383 9.050990 10.371873 9.834769 10.487201 11.537393 3.684677 2.472989 5.095167 4.092578 3.530655 4.651869 5.511588 4.564424 3.976868 4.759152 5.521632 1.784178 0.000000 6.210789 7.271612 2.200689 2.824843 2.828467 2.862540 2.861792 4.298521 4.301577 4.825034 1.116897 7.240002 8.555057 9.085435 9.554232 9.424947 10.303742 10.187450 10.625231 11.670943 2.948593 2.955279 3.955056 2.555739 2.549891 3.953987 5.018630 4.660323 4.665577 5.022199 5.123813 1.795865 1.796339 0.000000 3.217488 2.685453 7.337305 6.793491 6.917551 7.164279 7.246896 5.326936 5.500838 4.515900 8.817230 2.129981 1.105341 2.171049 2.825423 3.313686 4.169070 4.516328 4.883648 6.370781 7.473297 7.675222 6.628564 8.214759 8.323905 6.770488 5.119255 5.427295 5.614018 5.424840 4.504689 9.206980 9.279366 9.331477 0.000000 2.432063 3.311243 6.441800 6.207225 6.092471 6.857982 6.790585 4.758204 4.591993 3.931047 7.900683 2.154962 1.101372 2.175399 3.466659 2.648659 4.630070 4.058651 4.892890 6.385775 6.908444 6.721783 6.590869 7.936944 7.848862 6.488686 4.884298 4.582242 4.390598 4.611988 4.330877 8.274713 8.211428 8.572580 1.794127 0.000000 4.288968 2.794977 7.683509 6.705893 7.693926 7.149206 7.795091 5.265078 6.591288 5.186326 9.058941 3.028280 2.759962 2.176344 1.096295 3.429299 2.177899 3.910966 3.456653 4.734756 7.035149 8.666423 6.447203 8.017165 8.878446 7.515434 4.561166 5.369104 6.792651 6.881725 5.115074 9.188306 9.766915 9.509493 2.735920 3.820776 0.000000 3.877818 4.872209 7.102234 6.904840 7.212416 7.958246 8.142418 5.458349 5.882176 5.233866 8.434476 3.802281 2.763409 2.176881 3.431878 1.096738 3.908378 2.176680 3.453182 4.734251 7.313198 7.829346 7.823385 8.941175 9.186248 8.116060 5.549698 4.831808 5.351500 6.238837 5.922942 8.526179 8.723649 9.287782 3.583822 2.391860 4.338322 0.000000 6.183469 5.071573 9.042365 8.017221 9.397610 8.718964 9.607440 6.658010 8.420019 7.026085 10.284563 5.177179 4.733430 3.445764 2.171741 3.908857 1.097200 3.427324 2.178235 2.760065 8.037277 10.386429 8.102182 9.446666 10.666199 9.527842 5.880078 6.484760 8.444737 8.910842 7.152331 10.158416 11.032878 10.818835 4.910562 5.595382 2.500177 5.005534 0.000000 5.902710 6.451637 8.548660 8.179359 9.002803 9.389052 9.886669 6.807413 7.873055 7.057377 9.733376 5.662920 4.735131 3.446814 3.911796 2.174696 3.428274 1.097056 2.177256 2.764270 8.276554 9.694024 9.230705 10.237577 10.918858 10.004221 6.672068 6.042690 7.331335 8.420474 7.747178 9.557905 10.115288 10.618890 5.429405 4.735664 5.007949 2.497572 4.338800 0.000000 7.612874 7.090033 9.902662 9.021560 10.548694 10.029561 10.991834 7.777676 9.670784 8.430189 10.985197 6.940968 6.412823 4.907087 4.127413 4.605939 2.741344 3.417144 2.181398 1.104621 8.819994 11.471759 9.616095 10.668253 12.010878 11.121931 7.140855 7.289924 9.462142 10.329614 8.815660 10.637100 11.670500 11.656638 6.847997 7.006704 4.833951 5.548873 2.549775 3.734728 0.000000 7.559642 7.564908 9.805501 9.167441 10.476124 10.353720 11.162513 7.906364 9.535551 8.496377 10.870762 7.120230 6.414869 4.908968 4.625823 4.110329 3.443490 2.711883 2.182040 1.104254 9.008305 11.288672 10.097001 11.049881 12.176937 11.351032 7.496577 7.213608 9.129223 10.203781 9.069532 10.508935 11.414631 11.674563 6.992896 6.740619 5.578802 4.803993 3.774027 2.494485 1.787280 0.000000 7.984652 7.590320 10.765317 10.018642 11.261198 11.032748 11.816548 8.645992 10.197022 9.044586 11.945392 7.265197 6.381950 4.881674 4.330837 4.376391 3.057792 3.119648 2.178461 1.107646 9.965215 12.120674 10.619282 11.783779 12.876858 11.851062 8.117996 8.114817 9.901620 10.733152 9.455604 11.689474 12.532413 12.681957 6.688923 6.833957 5.155341 5.218667 3.143466 3.252911 1.780381 1.781435 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7211741 0.1385615 0.1309084</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= 234 234 234 234 234 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="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= 11810 LenP2D= 37217.</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= 8.63D-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">-865.203682082066</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.239232341736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035550259670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.487370775280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248138433544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.576193729850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.911177045430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.543662175950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.967468446100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.634660831141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090998655191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.636090404539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001429573398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.636243893389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153488850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.636268906832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025013443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.637117635248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000848728416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.637121384617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003749369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.637119406573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001978044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.637122550533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003143960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.637122671024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.637122675233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.637122675554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.637122675578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.637122675601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-865.637122676</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.626335970178e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.083064222518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.821558193550e+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">-5.03219549e-01 1.98832803e-01 8.38277464e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011143659 0.020337181 -0.016665194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001769553 -0.025496581 0.029716964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010829399 -0.006094821 -0.020632649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015259386 0.006517418 -0.009142189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014208174 0.008515770 -0.005531664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000565467 -0.008738319 0.017084118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008597062 0.007447177 0.015218012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003873651 -0.016815554 0.005886663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003575071 0.011376657 -0.004215005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036371057 -0.017311066 0.012295209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003459156 -0.001897116 -0.009609192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018411306 0.021413073 -0.020375628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007683318 0.000601951 -0.002973918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026108515 0.013658480 -0.007836273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007754074 0.005144812 0.010020569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005038217 -0.009914244 -0.007397518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001310310 0.007815243 0.006894347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003727371 -0.005513096 -0.008418807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010972908 -0.007240460 0.004815647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006022101 -0.005518774 0.004044033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002167754 -0.003386506 -0.004656713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003606885 -0.000142518 -0.004989516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004699445 -0.002345994 0.003505934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001576472 -0.005552075 0.002702848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005284219 0.003009742 0.001818330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001169797 0.005607076 0.003213476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005933209 0.001117930 0.003829545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002487279 0.001609533 -0.006179055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399589 -0.003591877 -0.004955906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000369403 0.006166466 0.004464555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001747037 -0.001915115 0.008101598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565539 -0.005621290 -0.002034604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003303837 0.004396508 -0.003184552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009171356 -0.003176448 0.010887862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003403873 0.006143946 -0.000856365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004267326 0.002481814 -0.005205481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004118118 0.005275875 0.002490581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005189906 -0.001121708 -0.004865648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004947216 0.000589832 0.004872338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003945983 -0.005415579 -0.001992346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003507789 0.001710658 0.005094437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002304986 -0.005337387 -0.002921471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008529239 0.001209390 -0.002317370</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036371057</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009251838</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661739656170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661768024728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028368558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661768041015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661768158496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661768184400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661768196895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661768197258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661768197283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661768197288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-865.661768197</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.612388739712e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.065972894117e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.813864431574e+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"/>
                  </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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-18.797973 -18.753571 -13.983252 -10.022726 -9.952175 -9.925511 -9.924315 -9.914633 -9.912124 -9.911376 -9.909121 -9.901097 -9.898957 -9.898205 -9.897488 -9.893123 -9.891911 -9.891285 -9.889629 -9.887947 -0.998952 -0.922544 -0.851743 -0.777059 -0.732303 -0.716073 -0.686672 -0.685168 -0.668382 -0.663540 -0.619447 -0.601234 -0.580842 -0.559309 -0.544191 -0.517005 -0.514437 -0.499693 -0.476326 -0.449064 -0.447794 -0.436633 -0.417040 -0.408501 -0.404650 -0.398791 -0.396326 -0.392281 -0.380242 -0.369236 -0.366352 -0.365078 -0.360955 -0.354081 -0.352805 -0.348579 -0.343185 -0.331184 -0.329999 -0.321968 -0.306308 -0.303105 -0.297187 -0.291464 -0.289893 -0.287800 -0.282774 -0.270791 -0.270333 -0.244928 -0.224627 -0.219803 -0.205049 -0.164122 -0.046211 -0.033519 -0.023606 0.046798 0.078700 0.091672 0.093345 0.094709 0.097810 0.098974 0.103627 0.108822 0.115256 0.123935 0.128683 0.134574 0.136124 0.140194 0.144049 0.150954 0.151134 0.157317 0.159229 0.159909 0.164076 0.168399 0.169434 0.175926 0.177711 0.181556 0.184635 0.191844 0.196822 0.205308 0.207424 0.208171 0.213545 0.219137 0.230115 0.235729 0.245540 0.248742 0.251773 0.261525 0.265142 0.274359 0.278259 0.286780 0.291757 0.298555 0.304436 0.312192 0.312873 0.323853 0.332865 0.339090 0.343889 0.346100 0.350354 0.352558 0.355792 0.365944 0.366430 0.377546 0.386467 0.390155 0.397633 0.403190 0.406421 0.413200 0.416964 0.425709 0.427745 0.432848 0.439148 0.446451 0.447640 0.451249 0.454319 0.464857 0.476367 0.486195 0.490258 0.495271 0.513485 0.518908 0.527316 0.548418 0.550226 0.558012 0.569291 0.602674 0.623490 0.635639 0.643776 0.660329 0.667282 0.685272 0.703670 0.721028 0.734104 0.745572 0.788937 0.802168 0.831731 0.844827 0.859281 0.866789 0.883883 0.892680 0.901172 0.903715 0.925681 0.937524 0.947451 0.958598 0.968416 0.978386 0.991176 1.001314 1.034394 1.038880 1.045291 1.052463 1.062630 1.071958 1.075461 1.088115 1.091736 1.104318 1.115796 1.132592 1.140826 1.179236 1.182363 1.193962 1.206329 1.217349 1.243386 1.257659 1.272247 1.278409 1.291574 1.354369 1.390627 1.416393 1.463050 1.470212 1.524474 1.547033 1.680192 1.799940 22.302609 22.442145 22.460140 22.546183 22.576945 22.581803 22.588408 22.598511 22.616363 22.618708 22.654315 22.671181 22.681505 22.688270 22.695879 22.710817 22.791588 31.555028 41.539229 41.550680</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.612388739712D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17555.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T04:58:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.238326 -0.211620 -0.051303 -0.168409 -0.127153 -0.511408 -0.512684 -0.477561 -0.508035 0.002739 -0.669993 0.274749 -0.735347 0.530270 -0.399609 -0.401411 -0.408316 -0.407969 0.458345 -0.813342 0.242867 0.244434 0.231933 0.242955 0.242547 0.222774 0.257784 0.226808 0.237857 0.203462 0.233039 0.231642 0.230055 0.199302 0.251070 0.251429 0.235885 0.237078 0.235115 0.235242 0.224220 0.224256 0.234632</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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="|"
                               dictRef="x:label"
                               size="246">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">1.13243 0.85922 0.95217 0.91038 1.01762 1.21048 1.18064 0.21621 0.43157 0.36178 1.13253 0.85917 0.97437 0.85826 1.26597 1.05977 1.05274 0.43483 0.39149 0.22328 1.15951 0.83072 0.83878 0.77910 1.00901 0.89757 1.07572 0.18159 0.03756 0.25272 1.17442 0.81402 0.73093 0.59825 0.85364 0.92636 0.78881 0.02129 0.21561 0.02751 1.17442 0.81405 0.73173 0.58876 0.89297 0.78432 0.89202 0.10829 -0.00006 0.15234 1.17432 0.81422 0.72340 0.62992 0.89292 0.86624 0.89013 0.18427 0.14960 0.16118 1.17432 0.81423 0.72372 0.62807 0.91035 0.89426 0.84384 0.23341 0.17368 0.08774 1.17428 0.81413 0.72584 0.63699 0.88146 0.85105 0.93961 0.11913 0.06797 0.25121 1.17427 0.81412 0.72517 0.64434 0.86139 0.91114 0.89961 0.10030 0.19857 0.16198 1.17447 0.81401 0.74496 0.56320 0.71471 0.89515 0.92462 -0.01921 0.07537 0.09357 1.17429 0.81429 0.73465 0.69061 0.85044 0.89012 0.93637 0.15328 0.18088 0.22086 1.17468 0.81391 0.80875 0.25411 0.85363 0.73001 0.84123 0.04631 0.14341 0.05319 1.17419 0.81412 0.72160 0.73907 0.86148 0.90207 0.94363 0.10807 0.16846 0.23470 1.17441 0.81402 0.75472 0.39580 0.82419 0.83098 0.92203 0.06253 0.00400 -0.23501 1.17439 0.81403 0.75201 0.55583 0.83626 0.84468 0.93214 0.14490 0.16532 0.14640 1.17440 0.81405 0.75312 0.54410 0.84079 0.84254 0.92568 0.17615 0.17424 0.16318 1.17440 0.81405 0.75156 0.54759 0.84058 0.84391 0.92581 0.16783 0.16812 0.14077 1.17440 0.81406 0.75168 0.54642 0.83982 0.84614 0.92407 0.17271 0.19253 0.12877 1.17443 0.81407 0.75833 0.39302 0.82512 0.82768 0.91524 0.05334 0.02660 -0.22163 1.17420 0.81433 0.72372 0.72874 0.90026 0.89595 0.93351 0.19208 0.19046 0.25335 0.51968 0.24759 0.52003 0.24654 0.51413 0.26157 0.51659 0.25045 0.51645 0.25194 0.51462 0.26970 0.51265 0.25646 0.50909 0.26285 0.50958 0.25772 0.51380 0.27831 0.51543 0.23646 0.51313 0.25813 0.51317 0.25948 0.51223 0.29251 0.50622 0.25441 0.50996 0.25386 0.51333 0.23080 0.51633 0.25210 0.51621 0.25555 0.51643 0.25532 0.50980 0.26518 0.51038 0.26608 0.50701 0.25837</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.272504 -0.252414 -0.062272 -0.150838 -0.138825 -0.486202 -0.483614 -0.461666 -0.490906 0.019156 -0.645792 0.280771 -0.667388 0.452334 -0.365953 -0.408233 -0.374632 -0.390600 0.433804 -0.806597 0.232730 0.233423 0.224303 0.232960 0.231608 0.215679 0.230884 0.228067 0.232698 0.207888 0.248108 0.228744 0.227344 0.195266 0.239368 0.236179 0.255873 0.231576 0.228240 0.228252 0.225024 0.223536 0.234624</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">-4.98674245e-01 -3.49123937e-01 -3.14531187e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2675 -0.8874 -0.7995</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7416</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.1077 -115.8939 -121.6206</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3758 -1.5943 -4.4051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7663 -3.0198 -8.7465 -3.3758 -1.5943 -4.4051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.8826 -24.8046 -37.8294 10.1288 -48.7885 -5.5281 25.8553 -17.8942 -11.8348 4.4395</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8966.9959 -1299.0536 -820.1902 -177.4735 94.9119 16.1911 -55.6479 23.0228 -75.5060 -1732.4565 -1643.9988 -375.5322 -16.9200 2.2934 -22.5634</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-865.6617682</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.905E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.121E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.7479792,-2.2451769,-6.5028023,-2.5098143,-1.1853085,-3.2751211</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H23N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4986742 -0.3491239 -0.3145312</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.49444456"
                        y3="1.36202465"
                        z3="-0.4244934">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000063572 0.000010703 -0.000001538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010029 0.000009326 0.000002114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000071660 0.000020496 0.000012025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021156 0.000023318 -0.000037755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002796 -0.000004147 -0.000008299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004113 -0.000006658 0.000021999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000019446 -0.000019241 -0.000019006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015725 -0.000050124 0.000012415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000070354 -0.000007729 -0.000025334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000060563 0.000060100 0.000059337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014969 0.000023904 -0.000045358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000068816 -0.000031404 -0.000019504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000055117 0.000005829 0.000024454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001171 0.000024607 -0.000016896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000025621 -0.000002641 0.000038889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010837 0.000002807 0.000010012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009022 0.000006518 0.000005200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000652 -0.000008379 0.000012988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009076 -0.000003024 -0.000016752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011602 -0.000008483 -0.000000207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011856 0.000012519 0.000012435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003439 -0.000009145 -0.000000925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010286 -0.000013501 0.000004887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007920 -0.000010557 -0.000023334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008296 0.000003381 -0.000002635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012973 -0.000018234 -0.000021959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008754 0.000002615 -0.000012321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006544 0.000006935 0.000006964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000024173 0.000008690 0.000010670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000017750 -0.000001242 0.000022629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000009812 -0.000016172 -0.000000014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005123 -0.000001005 -0.000009402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000912 0.000002562 -0.000005551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000013908 0.000016239 -0.000008040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000016691 -0.000013977 0.000014165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003421 -0.000004479 -0.000002849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000007619 -0.000020494 -0.000005857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002421 0.000003998 0.000010351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003608 -0.000004455 -0.000000670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000644 0.000008389 0.000004068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000265 -0.000007662 -0.000011277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000002029 0.000012280 0.000002000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002919 -0.000002462 0.000007883</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.28524358"
                        y3="1.66797066"
                        z3="1.75701304"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.82531637"
                        y3="-1.09434746"
                        z3="-0.74132062"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.09731136"
                        y3="-1.28983096"
                        z3="0.55536053"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.1634365"
                        y3="0.36496185"
                        z3="-0.6718762"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.95706763"
                        y3="-0.52111105"
                        z3="1.62838203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.67979966"
                        y3="0.59484591"
                        z3="0.79851326"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.68466782"
                        y3="-0.67179465"
                        z3="0.39016994"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.86293307"
                        y3="1.15703029"
                        z3="-0.96527772"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.80303031"
                        y3="0.83977993"
                        z3="0.10233924"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.00360962"
                        y3="-1.9770903"
                        z3="-0.90753942"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.4678721"
                        y3="1.72084822"
                        z3="0.51698202"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.75927112"
                        y3="2.15957975"
                        z3="-0.16679561"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.81791501"
                        y3="1.05553966"
                        z3="-0.1240282"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36062112"
                        y3="0.62061347"
                        z3="1.1118869"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.27427986"
                        y3="0.44329067"
                        z3="-1.3157611"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.33993104"
                        y3="-0.3941855"
                        z3="1.14770674"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.25691887"
                        y3="-0.57203382"
                        z3="-1.27500959"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.81087822"
                        y3="-1.00523881"
                        z3="-0.04420119"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.89157988"
                        y3="-2.07235499"
                        z3="-0.00068979"/>
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                        id="a21"
                        x3="-3.00601658"
                        y3="-2.36694314"
                        z3="0.77848283"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.92538122"
                        y3="0.61283979"
                        z3="-1.43108844"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.32655366"
                        y3="-0.10642291"
                        z3="2.43484722"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.68818575"
                        y3="-1.20098855"
                        z3="2.10047232"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.77683794"
                        y3="0.47681318"
                        z3="0.84642666"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.44353365"
                        y3="1.61086238"
                        z3="1.16259343"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.07582828"
                        y3="-0.83537909"
                        z3="1.29771836"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.18733437"
                        y3="-1.16537372"
                        z3="-0.46395431"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.48442185"
                        y3="0.85108976"
                        z3="-1.9565621"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.06354692"
                        y3="2.24445173"
                        z3="-0.98991417"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.00596085"
                        y3="1.38389256"
                        z3="1.04341728"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.66432203"
                        y3="-3.02794452"
                        z3="-0.93585206"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.48811727"
                        y3="-1.75402473"
                        z3="-1.87488319"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.77742398"
                        y3="-1.88809459"
                        z3="-0.10707062"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.12465064"
                        y3="3.05178876"
                        z3="0.3737966"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.5390444"
                        y3="2.44149893"
                        z3="-1.20844937"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.00035377"
                        y3="1.07017361"
                        z3="2.04460654"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.8564674"
                        y3="0.75711646"
                        z3="-2.28001236"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.74612658"
                        y3="-0.71821616"
                        z3="2.11406914"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.59590988"
                        y3="-1.03380249"
                        z3="-2.21063017"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.80686078"
                        y3="-2.69738545"
                        z3="0.90614402"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.84046243"
                        y3="-2.73789374"
                        z3="-0.88036081"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.90109462"
                        y3="-1.61665559"
                        z3="0.00924238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H23NO2/c1-12-3-5-13(6-4-12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,17,18,15,16,6,7,13,8,9,19,14,4,5,10,12,3,2,1/E:(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,17.3,19.1/rA:43OO1NCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17s18;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102235</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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(C17H23NO2)]</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="-0.49445"
                        y3="1.36203"
                        z3="-0.42449"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.28524"
                        y3="1.66797"
                        z3="1.75701"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.82532"
                        y3="-1.09435"
                        z3="-0.74132"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.09731"
                        y3="-1.28983"
                        z3="0.55536"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.16344"
                        y3="0.36496"
                        z3="-0.67188"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.95707"
                        y3="-0.52111"
                        z3="1.62838"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.6798"
                        y3="0.59485"
                        z3="0.79851"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.68467"
                        y3="-0.6718"
                        z3="0.39017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.86293"
                        y3="1.15703"
                        z3="-0.96528"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.80303"
                        y3="0.83978"
                        z3="0.10234"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.00361"
                        y3="-1.97709"
                        z3="-0.90754"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.46787"
                        y3="1.72085"
                        z3="0.51698"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.75927"
                        y3="2.15958"
                        z3="-0.1668"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.81792"
                        y3="1.05554"
                        z3="-0.12403"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36062"
                        y3="0.62061"
                        z3="1.11189"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.27428"
                        y3="0.44329"
                        z3="-1.31576"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.33993"
                        y3="-0.39419"
                        z3="1.14771"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.25692"
                        y3="-0.57203"
                        z3="-1.27501"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.81088"
                        y3="-1.00524"
                        z3="-0.0442"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.89158"
                        y3="-2.07235"
                        z3="-0.00069"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.00602"
                        y3="-2.36694"
                        z3="0.77848"/>
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                        id="a22"
                        x3="-4.92538"
                        y3="0.61284"
                        z3="-1.43109"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.32655"
                        y3="-0.10642"
                        z3="2.43485"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.68819"
                        y3="-1.20099"
                        z3="2.10047"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.77684"
                        y3="0.47681"
                        z3="0.84643"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.44353"
                        y3="1.61086"
                        z3="1.16259"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.07583"
                        y3="-0.83538"
                        z3="1.29772"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.18733"
                        y3="-1.16537"
                        z3="-0.46395"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.48442"
                        y3="0.85109"
                        z3="-1.95656"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.06355"
                        y3="2.24445"
                        z3="-0.98991"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.00596"
                        y3="1.38389"
                        z3="1.04342"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.66432"
                        y3="-3.02794"
                        z3="-0.93585"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.48812"
                        y3="-1.75403"
                        z3="-1.87488"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.77742"
                        y3="-1.8881"
                        z3="-0.10707"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.12465"
                        y3="3.05179"
                        z3="0.3738"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.53904"
                        y3="2.4415"
                        z3="-1.20845"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.00035"
                        y3="1.07017"
                        z3="2.04461"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.85647"
                        y3="0.75712"
                        z3="-2.28001"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.74613"
                        y3="-0.71822"
                        z3="2.11407"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.59591"
                        y3="-1.0338"
                        z3="-2.21063"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.80686"
                        y3="-2.69739"
                        z3="0.90614"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.84046"
                        y3="-2.73789"
                        z3="-0.88036"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.9011"
                        y3="-1.61666"
                        z3="0.00924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C 17 H 23 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</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/C17H23NO2/c1-12-3-5-13(6-4-12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,17,18,15,16,6,7,13,8,9,19,14,4,5,10,12,3,2,1/E:(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,17.3,19.1/rA:43OO1NCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17s18;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;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-28963.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=000102235-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">000102235</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000549 0.000124 0.069881 0.026397</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.411190e-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">1525.2077919559</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">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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="-0.494445"
                                 y3="1.362025"
                                 z3="-0.424493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.285244"
                                 y3="1.667971"
                                 z3="1.757013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.825316"
                                 y3="-1.094347"
                                 z3="-0.741321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.097311"
                                 y3="-1.289831"
                                 z3="0.555361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.163437"
                                 y3="0.364962"
                                 z3="-0.671876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.957068"
                                 y3="-0.521111"
                                 z3="1.628382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.6798"
                                 y3="0.594846"
                                 z3="0.798513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.684668"
                                 y3="-0.671795"
                                 z3="0.39017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.862933"
                                 y3="1.15703"
                                 z3="-0.965278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.80303"
                                 y3="0.83978"
                                 z3="0.102339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.00361"
                                 y3="-1.97709"
                                 z3="-0.907539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.467872"
                                 y3="1.720848"
                                 z3="0.516982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.759271"
                                 y3="2.15958"
                                 z3="-0.166796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.817915"
                                 y3="1.05554"
                                 z3="-0.124028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.360621"
                                 y3="0.620613"
                                 z3="1.111887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.27428"
                                 y3="0.443291"
                                 z3="-1.315761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.339931"
                                 y3="-0.394185"
                                 z3="1.147707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.256919"
                                 y3="-0.572034"
                                 z3="-1.27501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.810878"
                                 y3="-1.005239"
                                 z3="-0.044201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.89158"
                                 y3="-2.072355"
                                 z3="-0.00069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.006017"
                                 y3="-2.366943"
                                 z3="0.778483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.925381"
                                 y3="0.61284"
                                 z3="-1.431088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.326554"
                                 y3="-0.106423"
                                 z3="2.434847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.688186"
                                 y3="-1.200989"
                                 z3="2.100472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.776838"
                                 y3="0.476813"
                                 z3="0.846427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.443534"
                                 y3="1.610862"
                                 z3="1.162593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.075828"
                                 y3="-0.835379"
                                 z3="1.297718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.187334"
                                 y3="-1.165374"
                                 z3="-0.463954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.484422"
                                 y3="0.85109"
                                 z3="-1.956562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.063547"
                                 y3="2.244452"
                                 z3="-0.989914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.005961"
                                 y3="1.383893"
                                 z3="1.043417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.664322"
                                 y3="-3.027945"
                                 z3="-0.935852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.488117"
                                 y3="-1.754025"
                                 z3="-1.874883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.777424"
                                 y3="-1.888095"
                                 z3="-0.107071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.124651"
                                 y3="3.051789"
                                 z3="0.373797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.539044"
                                 y3="2.441499"
                                 z3="-1.208449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.000354"
                                 y3="1.070174"
                                 z3="2.044607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.856467"
                                 y3="0.757116"
                                 z3="-2.280012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.746127"
                                 y3="-0.718216"
                                 z3="2.114069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.59591"
                                 y3="-1.033802"
                                 z3="-2.21063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.806861"
                                 y3="-2.697385"
                                 z3="0.906144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.840462"
                                 y3="-2.737894"
                                 z3="-0.880361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.901095"
                                 y3="-1.616656"
                                 z3="0.009242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23NO2/c1-12-3-5-13(6-4-12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,17,18,15,16,6,7,13,8,9,19,14,4,5,10,12,3,2,1/E:(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,17.3,19.1/rA:43OO1NCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17s18;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.336768 0.000000 4.150764 5.546961 0.000000 3.842833 4.651262 1.499863 0.000000 3.810096 5.233364 1.499577 2.319714 0.000000 4.444126 4.775546 2.441608 1.575274 2.473641 0.000000 4.427359 5.169331 2.440206 2.472934 1.575284 1.567286 0.000000 2.493337 3.350122 2.457884 1.550747 2.889135 2.592234 3.277490 0.000000 2.438074 4.193203 2.458666 2.890399 1.550731 3.277249 2.593842 2.563230 0.000000 1.504223 2.790114 2.922713 2.532910 2.529107 2.969968 2.969925 1.543281 1.537481 0.000000 5.631660 6.954012 1.481634 2.499275 2.499327 3.105804 3.103276 3.795157 3.795858 4.381589 0.000000 1.393263 1.254522 5.285841 4.666497 4.969993 5.083472 5.276899 3.220908 3.689071 2.470871 6.755821 0.000000 2.404524 2.472949 6.488893 6.000528 6.209205 6.563939 6.696406 4.493063 4.796608 3.808450 7.962242 1.525696 0.000000 3.340051 3.213691 7.009678 6.399393 7.036783 7.173365 7.568292 4.849880 5.743695 4.631515 8.425378 2.525120 1.530183 0.000000 4.215648 3.312264 7.616637 6.757544 7.736835 7.424209 8.046567 5.257959 6.582931 5.265977 8.988131 3.151575 2.562766 1.418160 0.000000 3.980166 4.458264 7.286877 6.863088 7.465947 7.867048 8.231677 5.361416 6.188509 5.286519 8.634139 3.587064 2.561449 1.415396 2.435646 0.000000 5.378408 4.589578 8.410108 7.514361 8.728943 8.311880 9.080510 6.078382 7.665000 6.352278 9.696978 4.456907 3.861274 2.456735 1.410725 2.811699 0.000000 5.199945 5.475855 8.116659 7.612502 8.493770 8.712167 9.248030 6.171323 7.333341 6.372856 9.373719 4.777596 3.863690 2.458554 2.814788 1.413550 2.430654 0.000000 5.821942 5.556239 8.664743 7.935989 9.099987 8.939172 9.661439 6.518587 8.025657 6.867994 9.900203 5.158312 4.398115 2.867941 2.466410 2.465003 1.419797 1.417543 0.000000 7.263325 6.964952 9.794034 9.040005 10.367949 10.102282 10.931915 7.714524 9.380877 8.227890 10.933280 6.638749 5.917165 4.387067 3.859489 3.861107 2.557867 2.558705 1.519390 0.000000 4.654068 5.298155 2.144891 1.103761 3.302494 2.243640 3.402079 2.184096 3.934407 3.491049 2.642921 5.370877 6.640100 6.815138 7.040648 7.192038 7.615186 7.758142 7.977148 8.936505 0.000000 4.605182 6.199024 2.144856 3.302723 1.103814 3.403503 2.243157 3.933127 2.183303 3.485968 2.643475 5.840363 6.976777 7.865305 8.667445 8.202225 9.670072 9.259747 9.966763 11.236679 4.176753 0.000000 4.284041 4.080811 3.363451 2.232818 3.251816 1.104491 2.236212 2.682562 3.656789 2.942281 4.181322 4.627612 6.145643 6.756663 6.855444 7.611850 7.779108 8.455111 8.554025 9.735026 2.820680 4.244884 0.000000 5.525573 5.751861 2.971818 2.219492 3.226992 1.104372 2.218150 3.496613 4.276754 4.059729 3.122492 6.134289 7.616011 8.147507 8.311367 8.819023 9.114033 9.581460 9.740131 10.821535 2.436554 3.977204 1.778742 0.000000 5.504772 6.244747 2.966130 3.222672 2.218292 2.217852 1.104409 4.274731 3.497973 4.059133 3.113827 6.375936 7.787892 8.668707 9.142445 9.305854 10.158662 10.309067 10.727974 11.973631 3.971022 2.435273 2.977773 2.360680 0.000000 4.263340 4.766334 3.365299 3.255006 2.235173 2.235826 1.104837 3.663127 2.689256 2.948045 4.180016 4.954878 6.367351 7.395432 7.866893 8.189635 9.009422 9.295420 9.692496 11.033308 4.246990 2.820533 2.411502 2.974219 1.778687 0.000000 2.851772 2.886214 3.432846 2.200912 3.854017 2.917130 3.909394 1.105029 3.504938 2.182639 4.646949 3.086560 4.376342 4.556114 4.672957 5.233422 5.435771 5.926759 6.040108 7.194494 2.518119 4.935867 2.624920 3.718496 4.901531 4.164589 0.000000 2.620954 3.889605 2.653474 2.168526 3.352961 3.530492 4.109686 1.104758 2.907321 2.172651 3.926782 3.468749 4.452651 4.592388 5.133899 4.818649 5.808859 5.536222 6.015013 7.151801 2.508989 4.250928 3.755088 4.339760 5.047517 4.577770 1.795778 0.000000 2.562869 4.704145 2.656978 3.356923 2.169292 4.111380 3.532108 2.909628 1.104316 2.168755 3.930058 3.948536 4.787937 5.613801 6.605530 5.808578 7.599934 6.923545 7.766884 9.084568 4.255381 2.508220 4.572799 5.052438 4.340142 3.760918 3.926659 2.824260 0.000000 2.774647 4.369478 3.433609 3.857482 2.200770 3.911802 2.920949 3.508623 1.106047 2.180602 4.646724 3.875025 4.893291 6.062579 6.951572 6.596848 8.145141 7.848764 8.570965 9.990380 4.939180 2.514601 4.162304 4.905201 3.722720 2.634215 4.320839 3.927305 1.791997 0.000000 2.107111 2.416514 3.554858 2.928830 2.938563 2.788914 2.798569 2.180783 2.195615 1.105834 4.907987 2.551572 4.030295 4.973985 5.421023 5.859300 6.591114 6.958766 7.304804 8.683718 3.890896 3.903935 2.429215 3.872120 3.883441 2.451016 2.419708 3.072634 3.084263 2.448159 0.000000 6.076282 7.334941 2.116737 2.774938 3.439824 3.655095 4.016575 4.023446 4.556302 4.921801 1.104633 7.141511 8.292431 8.562580 9.050134 8.672670 9.610124 9.259323 9.729635 10.640242 2.475044 3.683575 4.656879 3.543671 4.086262 5.096150 4.761667 3.972569 4.565164 5.510315 5.518034 0.000000 6.062191 7.631017 2.117792 3.440569 2.773465 4.017095 3.649331 4.557182 4.024079 4.921087 1.104654 7.298600 8.411807 8.941438 9.636382 9.050990 10.371873 9.834769 10.487201 11.537393 3.684676 2.472989 5.095166 4.092577 3.530655 4.651868 5.511588 4.564424 3.976868 4.759152 5.521632 1.784178 0.000000 6.210789 7.271613 2.200690 2.824844 2.828467 2.862541 2.861793 4.298521 4.301577 4.825035 1.116896 7.240002 8.555058 9.085435 9.554232 9.424948 10.303742 10.187450 10.625231 11.670944 2.948593 2.955279 3.955056 2.555739 2.549892 3.953987 5.018630 4.660324 4.665578 5.022199 5.123813 1.795865 1.796339 0.000000 3.217489 2.685453 7.337305 6.793491 6.917552 7.164280 7.246896 5.326937 5.500839 4.515900 8.817230 2.129982 1.105342 2.171049 2.825423 3.313686 4.169069 4.516329 4.883648 6.370781 7.473298 7.675222 6.628564 8.214760 8.323906 6.770489 5.119255 5.427295 5.614018 5.424841 4.504689 9.206981 9.279367 9.331478 0.000000 2.432063 3.311242 6.441799 6.207225 6.092471 6.857982 6.790585 4.758204 4.591992 3.931047 7.900683 2.154962 1.101372 2.175399 3.466659 2.648659 4.630069 4.058652 4.892890 6.385776 6.908444 6.721782 6.590869 7.936943 7.848862 6.488685 4.884297 4.582242 4.390598 4.611988 4.330877 8.274713 8.211428 8.572580 1.794127 0.000000 4.288969 2.794977 7.683509 6.705893 7.693927 7.149206 7.795092 5.265078 6.591289 5.186327 9.058942 3.028280 2.759963 2.176345 1.096296 3.429299 2.177899 3.910967 3.456654 4.734756 7.035150 8.666423 6.447203 8.017166 8.878446 7.515435 4.561166 5.369105 6.792652 6.881725 5.115075 9.188306 9.766916 9.509493 2.735920 3.820776 0.000000 3.877819 4.872208 7.102233 6.904839 7.212416 7.958245 8.142418 5.458348 5.882176 5.233865 8.434475 3.802281 2.763408 2.176881 3.431877 1.096738 3.908378 2.176680 3.453182 4.734250 7.313197 7.829345 7.823384 8.941175 9.186248 8.116060 5.549697 4.831807 5.351499 6.238837 5.922941 8.526179 8.723648 9.287782 3.583822 2.391861 4.338322 0.000000 6.183469 5.071573 9.042365 8.017221 9.397611 8.718965 9.607441 6.658011 8.420019 7.026085 10.284564 5.177179 4.733430 3.445764 2.171741 3.908857 1.097200 3.427324 2.178234 2.760065 8.037277 10.386429 8.102183 9.446667 10.666199 9.527842 5.880078 6.484760 8.444738 8.910843 7.152332 10.158416 11.032878 10.818836 4.910562 5.595383 2.500177 5.005534 0.000000 5.902710 6.451636 8.548660 8.179359 9.002803 9.389052 9.886669 6.807413 7.873054 7.057377 9.733377 5.662920 4.735131 3.446814 3.911796 2.174695 3.428274 1.097055 2.177256 2.764270 8.276555 9.694024 9.230706 10.237577 10.918858 10.004221 6.672068 6.042690 7.331335 8.420474 7.747178 9.557906 10.115288 10.618890 5.429405 4.735664 5.007949 2.497571 4.338800 0.000000 7.612875 7.090033 9.902662 9.021560 10.548695 10.029562 10.991835 7.777676 9.670784 8.430189 10.985197 6.940968 6.412823 4.907087 4.127412 4.605939 2.741344 3.417144 2.181398 1.104621 8.819995 11.471759 9.616095 10.668253 12.010878 11.121931 7.140855 7.289924 9.462142 10.329614 8.815660 10.637100 11.670500 11.656638 6.847997 7.006704 4.833951 5.548873 2.549774 3.734728 0.000000 7.559643 7.564908 9.805501 9.167441 10.476124 10.353720 11.162513 7.906364 9.535551 8.496377 10.870762 7.120230 6.414869 4.908968 4.625822 4.110329 3.443490 2.711882 2.182040 1.104254 9.008305 11.288671 10.097001 11.049881 12.176937 11.351031 7.496576 7.213607 9.129223 10.203781 9.069532 10.508934 11.414630 11.674563 6.992896 6.740619 5.578802 4.803993 3.774027 2.494485 1.787280 0.000000 7.984653 7.590320 10.765317 10.018642 11.261199 11.032748 11.816549 8.645993 10.197022 9.044586 11.945392 7.265197 6.381951 4.881675 4.330838 4.376391 3.057793 3.119648 2.178461 1.107646 9.965216 12.120674 10.619283 11.783779 12.876858 11.851063 8.117996 8.114817 9.901620 10.733152 9.455605 11.689474 12.532413 12.681958 6.688923 6.833958 5.155342 5.218668 3.143466 3.252911 1.780381 1.781435 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H23NO2</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="0.349293"
                                 y3="-1.152563"
                                 z3="-0.744167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.427948"
                                 y3="-1.885324"
                                 z3="1.33416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.689589"
                                 y3="1.305417"
                                 z3="-0.572103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.964576"
                                 y3="1.240558"
                                 z3="0.739286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.021888"
                                 y3="-0.13957"
                                 z3="-0.796426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.82301"
                                 y3="0.269832"
                                 z3="1.63498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.539794"
                                 y3="-0.660462"
                                 z3="0.597118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.549154"
                                 y3="0.673143"
                                 z3="0.457442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.717679"
                                 y3="-0.852303"
                                 z3="-1.23894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.66088"
                                 y3="-0.750877"
                                 z3="-0.126854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.871181"
                                 y3="2.199266"
                                 z3="-0.561527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.612884"
                                 y3="-1.68873"
                                 z3="0.109017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.90721"
                                 y3="-1.977295"
                                 z3="-0.645436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.96128"
                                 y3="-0.900202"
                                 z3="-0.380358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.500125"
                                 y3="-0.718982"
                                 z3="0.918866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.417163"
                                 y3="-0.060547"
                                 z3="-1.424626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.475237"
                                 y3="0.271767"
                                 z3="1.159112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.395594"
                                 y3="0.929746"
                                 z3="-1.179435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.945706"
                                 y3="1.11034"
                                 z3="0.11447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.021984"
                                 y3="2.151186"
                                 z3="0.372954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.878041"
                                 y3="2.251706"
                                 z3="1.173315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.781534"
                                 y3="-0.233551"
                                 z3="-1.591732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.192177"
                                 y3="-0.295311"
                                 z3="2.343897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.557684"
                                 y3="0.839016"
                                 z3="2.231571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.637382"
                                 y3="-0.558384"
                                 z3="0.664939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.300012"
                                 y3="-1.727863"
                                 z3="0.751466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.942518"
                                 y3="0.654336"
                                 z3="1.380875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.05239"
                                 y3="1.329222"
                                 z3="-0.279629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.338742"
                                 y3="-0.35311"
                                 z3="-2.148185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.913826"
                                 y3="-1.913606"
                                 z3="-1.480815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.863185"
                                 y3="-1.472769"
                                 z3="0.68605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.536124"
                                 y3="3.235823"
                                 z3="-0.378496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.353143"
                                 y3="2.172192"
                                 z3="-1.555126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.645978"
                                 y3="1.949323"
                                 z3="0.203114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.275303"
                                 y3="-2.95818"
                                 z3="-0.293082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.689891"
                                 y3="-2.046227"
                                 z3="-1.722952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.140115"
                                 y3="-1.347134"
                                 z3="1.742081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.002259"
                                 y3="-0.176926"
                                 z3="-2.433161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.878479"
                                 y3="0.397682"
                                 z3="2.171727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.734283"
                                 y3="1.57036"
                                 z3="-2.003105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.933192"
                                 y3="2.582131"
                                 z3="1.386162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.969645"
                                 y3="2.978861"
                                 z3="-0.356149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.033326"
                                 y3="1.706376"
                                 z3="0.29414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23NO2/c1-12-3-5-13(6-4-12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,17,18,15,16,6,7,13,8,9,19,14,4,5,10,12,3,2,1/E:(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,17.3,19.1/rA:43OO1NCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17s18;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;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">0.7211741 0.1385615 0.1309084</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= 11810 LenP2D= 37217.</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= 8.63D-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">-865.265741897048</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.275560949634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009819052586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.489519924438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213958974804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.781541791160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.707978133278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.596921821789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.815380030629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.658800398345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061878576557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661324246429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002523848084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661429057372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104810943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661447782380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018725008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661656772287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208989907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661658990029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002217742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661657345180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001644849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661660195911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002850731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661660333487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661660335640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661660335841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.661660335856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-865.661660336</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">8.612393508130e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.065973375789e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.813864572685e+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= 730000000 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">130 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.58D+02 6.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 130 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 7.74D+01 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.00D-01 4.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 6.48D-05 7.34D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 6.92D-09 5.66D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.76D-13 4.62D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.75D-16 1.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 592 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 188.66 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">223.248 -21.733 170.161 -9.250 -3.985 172.565</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">308.587 -52.203 293.452 -23.174 -23.260 353.537</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">PT5065.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T05:20:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.79797 -18.75357 -13.98323 -10.02273 -9.95218 -9.92551 -9.92431 -9.91463 -9.91212 -9.91137 -9.90912 -9.90109 -9.89895 -9.89820 -9.89748 -9.89310 -9.89190 -9.89130 -9.88963 -9.88795 -0.99895 -0.92254 -0.85174 -0.77706 -0.73230 -0.71607 -0.68668 -0.68516 -0.66838 -0.66354 -0.61945 -0.60123 -0.58084 -0.55931 -0.54419 -0.51700 -0.51443 -0.49969 -0.47633 -0.44906 -0.44779 -0.43663 -0.41703 -0.40849 -0.40465 -0.39879 -0.39633 -0.39228 -0.38025 -0.36923 -0.36635 -0.36508 -0.36096 -0.35408 -0.35280 -0.34858 -0.34318 -0.33118 -0.33000 -0.32197 -0.30630 -0.30310 -0.29719 -0.29146 -0.28989 -0.28780 -0.28277 -0.27079 -0.27033 -0.24493 -0.22463 -0.21980 -0.20505 -0.16411</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.04621 -0.03352 -0.02361 0.04681 0.07870 0.09169 0.09335 0.09472 0.09784 0.09897 0.10363 0.10883 0.11526 0.12394 0.12869 0.13457 0.13613 0.14019 0.14405 0.15096 0.15113 0.15732 0.15924 0.15992 0.16407 0.16840 0.16944 0.17593 0.17771 0.18156 0.18464 0.19185 0.19681 0.20531 0.20743 0.20818 0.21355 0.21913 0.23010 0.23573 0.24555 0.24875 0.25178 0.26153 0.26515 0.27436 0.27827 0.28679 0.29178 0.29855 0.30444 0.31222 0.31288 0.32388 0.33287 0.33910 0.34391 0.34610 0.35037 0.35255 0.35579 0.36596 0.36643 0.37755 0.38646 0.39016 0.39764 0.40324 0.40642 0.41327 0.41700 0.42573 0.42774 0.43286 0.43917 0.44646 0.44765 0.45121 0.45431 0.46485 0.47638 0.48622 0.49025 0.49530 0.51347 0.51889 0.52732 0.54845 0.55022 0.55800 0.56931 0.60266 0.62343 0.63563 0.64381 0.66030 0.66730 0.68529 0.70367 0.72102 0.73417 0.74553 0.78892 0.80215 0.83177 0.84485 0.85928 0.86675 0.88389 0.89267 0.90116 0.90369 0.92569 0.93753 0.94746 0.95859 0.96841 0.97838 0.99117 1.00131 1.03441 1.03887 1.04528 1.05248 1.06264 1.07196 1.07547 1.08811 1.09174 1.10432 1.11578 1.13259 1.14084 1.17924 1.18238 1.19397 1.20637 1.21734 1.24339 1.25766 1.27225 1.27843 1.29160 1.35437 1.39063 1.41639 1.46305 1.47021 1.52449 1.54707 1.68019 1.79995 22.30261 22.44215 22.46014 22.54618 22.57695 22.58181 22.58841 22.59852 22.61636 22.61871 22.65431 22.67118 22.68151 22.68827 22.69588 22.71082 22.79159 31.55505 41.53923 41.55069</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.272496 -0.252385 -0.062638 -0.150400 -0.138286 -0.486126 -0.483444 -0.462039 -0.491125 0.019070 -0.645761 0.280776 -0.667489 0.452413 -0.365969 -0.408154 -0.374573 -0.390645 0.433750 -0.806649 0.232723 0.233343 0.224247 0.232892 0.231508 0.215591 0.230923 0.228131 0.232731 0.207961 0.248122 0.228735 0.227321 0.195226 0.239388 0.236175 0.255845 0.231568 0.228241 0.228261 0.225049 0.223544 0.234643</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 N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.272496 -0.252385 -0.062638 0.082322 0.095057 -0.028987 -0.036345 -0.002984 -0.050433 0.267192 0.005522 0.280776 -0.191926 0.452413 -0.110124 -0.176586 -0.146332 -0.162384 0.433750 -0.123413</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">4.99468525e-01 4.03365750e-01 -2.39714288e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.23248481e+02 -2.17330799e+01 1.70161219e+02 -9.24959688e+00 -3.98469583e+00 1.72564943e+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">-16.8706 -14.5947 -8.2190 -4.4662 0.0003 0.0007 0.0009 13.9256 21.0224</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">-14.0055 11.0678 20.0565 35.7584 45.6305 62.4316 87.3436 138.6258 158.5122 171.4235 199.9293 209.2826 240.1573 268.9694 278.6544 317.7629 325.6127 361.4208 362.1047 371.3233 405.7468 432.8932 452.5219 453.6383 493.5988 504.7115 568.0910 613.3260 638.0433 683.3058 697.4754 714.8039 738.4070 764.2977 770.5896 776.4306 809.0651 818.2474 837.4158 841.3272 850.2043 866.9247 869.5449 919.0723 932.8575 949.5256 961.3299 961.5520 974.2855 980.3781 981.2576 989.0401 1014.4391 1032.4400 1043.3891 1047.3953 1070.9622 1097.3057 1103.3129 1113.1640 1126.5970 1127.7547 1148.2148 1156.6435 1192.5123 1196.0532 1203.3141 1204.6547 1222.9329 1224.0141 1229.6645 1242.1312 1255.2802 1271.8240 1284.8569 1288.0180 1291.9158 1309.0263 1313.0274 1318.2390 1341.8636 1353.0721 1363.2186 1377.6481 1396.4632 1407.8699 1424.5288 1449.4046 1453.5531 1461.5750 1463.7979 1466.3839 1472.2049 1473.7080 1482.5709 1486.5914 1507.8420 1586.1130 1620.2115 1629.8829 2882.1500 2973.9437 3001.5070 3003.6553 3010.2819 3014.4655 3017.3935 3022.3468 3023.0873 3041.1447 3051.2888 3054.8090 3054.8859 3072.8386 3076.6675 3077.9773 3082.1169 3083.4060 3096.1532 3115.2145 3118.2382 3138.5370 3146.2608</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.0990 3.4572 4.2307 1.0176 4.3907 5.8814 4.7175 4.6746 3.2196 2.1602 1.0491 3.7415 4.6149 2.8777 2.2453 3.3574 3.9609 2.8417 2.5921 2.3642 2.8382 3.6046 3.0120 2.7686 3.3796 3.1091 3.0102 4.4328 6.5702 5.1411 4.8018 3.4249 4.4673 2.8299 3.1316 1.9059 2.2850 2.6064 2.6943 2.7291 1.2551 1.6322 3.0891 3.1032 2.2443 1.9972 2.0346 2.1414 1.3843 1.8297 2.3603 1.4416 2.9823 1.9542 1.6351 1.5602 2.0210 1.7728 1.5910 1.3083 1.6689 1.5641 1.3067 2.0433 1.1460 1.4877 1.5584 2.8508 2.8154 1.4406 1.6720 1.5961 1.2706 1.3836 1.5209 1.4583 1.5468 1.3586 1.3190 1.3270 1.5586 1.5234 1.4171 5.1630 1.2269 2.6991 1.1693 1.0885 1.0967 1.0724 1.0786 1.0726 1.0701 1.0781 1.0520 1.0872 2.6400 6.1576 7.3560 8.3253 1.0534 1.0385 1.0589 1.0610 1.0604 1.0629 1.0613 1.0837 1.0767 1.0881 1.0891 1.0952 1.1024 1.1026 1.1043 1.1005 1.1034 1.0997 1.1007 1.0873 1.0880 1.0963 1.0970</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0005 0.0002 0.0010 0.0008 0.0054 0.0135 0.0212 0.0529 0.0477 0.0374 0.0247 0.0966 0.1568 0.1227 0.1027 0.1997 0.2474 0.2187 0.2003 0.1921 0.2753 0.3980 0.3634 0.3357 0.4851 0.4666 0.5724 0.9824 1.5759 1.4143 1.3763 1.0310 1.4351 0.9740 1.0956 0.6769 0.8813 1.0281 1.1132 1.1382 0.5345 0.7227 1.3761 1.5444 1.1507 1.0609 1.1079 1.1665 0.7742 1.0362 1.3390 0.8309 1.8082 1.2273 1.0488 1.0084 1.3657 1.2576 1.1411 0.9552 1.2480 1.1721 1.0150 1.6106 0.9602 1.2539 1.3295 2.4375 2.4809 1.2717 1.4896 1.4509 1.1796 1.3186 1.4793 1.4254 1.5211 1.3716 1.3398 1.3587 1.6535 1.6433 1.5516 5.7733 1.4096 3.1521 1.3981 1.3473 1.3652 1.3497 1.3617 1.3588 1.3665 1.3795 1.3624 1.4156 3.5365 9.1270 11.3772 13.0305 5.1555 5.4113 5.6207 5.6397 5.6615 5.6904 5.6931 5.8327 5.7978 5.9292 5.9745 6.0214 6.0616 6.1342 6.1589 6.1430 6.1754 6.1601 6.2169 6.2170 6.2330 6.3624 6.3980</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.2122 0.1789 0.5452 0.5301 0.3992 1.4936 2.4761 1.6156 0.7081 0.2668 0.0877 5.1332 4.2808 0.3174 0.0848 2.6731 2.0761 1.0443 4.3663 1.4415 0.0653 12.6848 0.2396 2.0131 2.0206 23.2316 9.8830 10.2470 0.7324 11.2478 0.5820 0.5495 0.9673 22.0629 6.9485 0.9283 33.3367 1.6409 0.6996 19.4343 1.2479 0.3907 5.0606 3.9441 4.3322 59.1187 29.0574 27.8750 0.4013 1.9769 17.7433 8.4860 6.7476 47.9255 27.1857 19.0740 23.9220 179.3763 11.3809 2.7511 10.6979 86.1750 2.5756 0.3708 6.0882 0.9501 19.0381 0.2508 1.8690 10.5288 185.7377 8.1305 3.4307 1.2803 58.9595 7.9199 10.6683 3.8808 1.2317 18.7169 9.6132 1.5950 2.4632 3.3250 10.5543 3.3342 4.1687 6.5521 14.5446 9.1086 13.1492 12.1916 13.7046 13.3347 3.7095 23.4383 41.8960 1.7309 61.1094 89.9913 112.5394 39.7733 16.1928 28.8425 11.2227 45.5130 15.5393 10.7626 50.1222 67.9224 8.9033 22.5834 9.4551 14.9700 48.5548 34.3784 49.3654 19.0576 6.7482 10.4113 20.8631 30.4647 1.3216</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7419</scalar>
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               </property>
            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.217E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.243E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3654681</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3838749</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H23N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4985836 -0.3493738 -0.3146237</array>
                  <array dataType="xsd:double"
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                        y3="-1.97709"
                        z3="-0.907539"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.467872"
                        y3="1.720848"
                        z3="0.516982"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.759271"
                        y3="2.15958"
                        z3="-0.166796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.817915"
                        y3="1.05554"
                        z3="-0.124028"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.360621"
                        y3="0.620613"
                        z3="1.111887"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.27428"
                        y3="0.443291"
                        z3="-1.315761"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.339931"
                        y3="-0.394185"
                        z3="1.147707"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.256919"
                        y3="-0.572034"
                        z3="-1.27501"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.810878"
                        y3="-1.005239"
                        z3="-0.044201"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.89158"
                        y3="-2.072355"
                        z3="-0.00069"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.006017"
                        y3="-2.366943"
                        z3="0.778483"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.925381"
                        y3="0.61284"
                        z3="-1.431088"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.326554"
                        y3="-0.106423"
                        z3="2.434847"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.688186"
                        y3="-1.200989"
                        z3="2.100472"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.776838"
                        y3="0.476813"
                        z3="0.846427"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.443534"
                        y3="1.610862"
                        z3="1.162593"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.075828"
                        y3="-0.835379"
                        z3="1.297718"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.187334"
                        y3="-1.165374"
                        z3="-0.463954"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.484422"
                        y3="0.85109"
                        z3="-1.956562"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.063547"
                        y3="2.244452"
                        z3="-0.989914"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.005961"
                        y3="1.383893"
                        z3="1.043417"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.664322"
                        y3="-3.027945"
                        z3="-0.935852"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.488117"
                        y3="-1.754025"
                        z3="-1.874883"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.777424"
                        y3="-1.888095"
                        z3="-0.107071"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.124651"
                        y3="3.051789"
                        z3="0.373797"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.539044"
                        y3="2.441499"
                        z3="-1.208449"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.000354"
                        y3="1.070174"
                        z3="2.044607"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.856467"
                        y3="0.757116"
                        z3="-2.280012"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.746127"
                        y3="-0.718216"
                        z3="2.114069"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.59591"
                        y3="-1.033802"
                        z3="-2.21063"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.806861"
                        y3="-2.697385"
                        z3="0.906144"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.840462"
                        y3="-2.737894"
                        z3="-0.880361"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.901095"
                        y3="-1.616656"
                        z3="0.009242"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H23NO2/c1-12-3-5-13(6-4-12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,17,18,15,16,6,7,13,8,9,19,14,4,5,10,12,3,2,1/E:(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,17.3,19.1/rA:43OO1NCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17s18;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
