<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190354</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.77966"
                        y3="-3.01712"
                        z3="-0.82927"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.40128"
                        y3="-2.8874"
                        z3="1.29677"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.83063"
                        y3="1.1809"
                        z3="0.24515"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.40287"
                        y3="2.95277"
                        z3="-0.22276"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.07785"
                        y3="-2.7537"
                        z3="0.12913"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.39992"
                        y3="-0.96423"
                        z3="0.67212"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.66557"
                        y3="-2.2397"
                        z3="-0.17232"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3175"
                        y3="-3.37845"
                        z3="0.14837"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.00119"
                        y3="-0.4242"
                        z3="0.48052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.43889"
                        y3="0.09734"
                        z3="0.37017"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.23152"
                        y3="-4.5176"
                        z3="-0.85925"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.66719"
                        y3="-0.47219"
                        z3="-0.74818"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64214"
                        y3="0.17325"
                        z3="1.5872"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.3480"
                        y3="0.92057"
                        z3="-0.75634"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.52539"
                        y3="0.2563"
                        z3="1.25636"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.95858"
                        y3="0.04829"
                        z3="-0.89315"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.9202"
                        y3="0.69901"
                        z3="1.47122"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.3142"
                        y3="1.89926"
                        z3="-1.0152"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.49623"
                        y3="1.21959"
                        z3="1.02569"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.57444"
                        y3="0.63029"
                        z3="0.22049"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.37838"
                        y3="2.03973"
                        z3="-0.11819"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.61275"
                        y3="1.18217"
                        z3="-0.99383"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.40713"
                        y3="3.83821"
                        z3="-1.36844"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.90403"
                        y3="1.8604"
                        z3="-0.58202"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.50812"
                        y3="-1.26743"
                        z3="1.75398"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.63567"
                        y3="-1.99095"
                        z3="-1.26562"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.35154"
                        y3="-2.97093"
                        z3="0.16722"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.13769"
                        y3="-3.7584"
                        z3="1.17703"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.48378"
                        y3="-4.18946"
                        z3="-1.87468"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.92519"
                        y3="-5.32668"
                        z3="-0.59734"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.77293"
                        y3="-4.95994"
                        z3="-0.90394"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1862"
                        y3="-0.92216"
                        z3="-1.61754"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.12474"
                        y3="0.2288"
                        z3="2.54656"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.51227"
                        y3="0.81277"
                        z3="-1.44852"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6129"
                        y3="-0.39722"
                        z3="2.12861"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.45363"
                        y3="-0.00517"
                        z3="-1.85597"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.42847"
                        y3="1.16381"
                        z3="2.31358"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.2243"
                        y3="2.52692"
                        z3="-1.8945"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.34257"
                        y3="1.35312"
                        z3="1.69626"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.76031"
                        y3="0.13643"
                        z3="-1.31294"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.05442"
                        y3="1.75035"
                        z3="-1.75718"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.51849"
                        y3="4.47547"
                        z3="-1.35955"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.48913"
                        y3="3.26156"
                        z3="-2.29418"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.31625"
                        y3="4.42805"
                        z3="-1.19144"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.60264"
                        y3="1.93637"
                        z3="-1.42271"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.71761"
                        y3="2.8743"
                        z3="-0.19983"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.40297"
                        y3="1.3101"
                        z3="0.22847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 23 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</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/C19H23NO4/c1-4-18(20(21)22)19(14-6-10-16(23-3)11-7-14)15-8-12-17(13-9-15)24-5-2/h6-13,18-19H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,23,8,22,14,15,12,13,18,19,16,17,10,9,21,20,7,6,5,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:47O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s9;s10;s10;s12;s13;s14;s15;s3s16s17;s4s18s19;s3;s4;s22;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;s24;s24;s24;/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-1603.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=000190354.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000190354</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 14 12 12 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="47">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="47">0 0 0 0 2 0 0 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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">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 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 5 20 22 21 23 7 7 9 10 25 8 26 11 27 28 12 13 14 15 29 30 31 16 32 17 33 18 34 19 35 20 36 20 37 21 38 21 39 24 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.2167 1.219 1.3718 1.4652 1.3763 1.448 1.5328 1.5526 1.5138 1.5158 1.1287 1.5382 1.1216 1.5233 1.1116 1.1112 1.3984 1.4116 1.3982 1.4111 1.0965 1.0974 1.0984 1.3999 1.0907 1.3868 1.0914 1.3994 1.0905 1.387 1.0934 1.3994 1.084 1.4132 1.0881 1.3989 1.0841 1.4124 1.088 1.5156 1.1033 1.1033 1.0935 1.0937 1.0981 1.0957 1.0995 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">20 21 1 1 2 7 7 7 9 9 10 5 5 5 6 6 8 7 7 7 11 11 27 6 6 12 6 6 14 8 8 8 29 29 30 9 9 16 9 9 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 3 3 16 4 4 18 3 3 3 24 24 40 4 4 4 42 42 43 22 22 22 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">22 23 2 7 7 9 10 25 10 25 25 6 8 26 8 26 26 11 27 28 27 28 28 12 13 13 14 15 15 29 30 31 30 31 31 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 20 37 37 21 38 38 21 39 39 16 17 17 18 19 19 24 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">118.2922 117.9038 125.2903 116.6877 118.0099 112.495 110.4704 106.5127 111.0616 107.8105 108.2617 109.0359 107.4332 106.8951 112.6714 110.0844 110.5089 112.3124 109.0653 110.0412 109.7482 110.3349 105.08 122.6688 118.1671 119.1524 121.8899 118.7877 119.3223 112.0725 110.9641 112.3139 107.2302 107.049 106.9071 121.1699 120.2965 118.5334 120.8873 119.6986 119.413 121.058 120.1995 118.7412 120.8483 119.6895 119.4558 118.5696 119.6674 121.7627 118.8309 121.8492 119.3197 118.4804 119.8473 121.6723 118.6569 121.8185 119.5235 125.7509 112.862 121.387 125.7455 112.6211 121.6333 103.028 108.3704 108.3834 112.8807 112.8739 110.8356 110.3365 110.3353 101.7344 112.0268 111.0055 110.9512 111.4554 111.264 111.2836 108.1117 108.1183 106.3967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">22 22 20 20 20 23 23 21 21 21 1 1 1 2 2 2 9 9 9 10 10 10 25 25 25 7 7 10 10 25 25 7 7 9 9 25 25 5 5 5 6 6 6 26 26 26 7 7 7 27 27 27 28 28 28 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 9 9 32 32 9 9 33 33 10 10 34 34 10 10 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 3 3 3 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">20 20 22 22 22 21 21 23 23 23 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">16 17 24 40 41 18 19 42 43 44 6 8 26 6 8 26 5 8 26 5 8 26 5 8 26 12 13 12 13 12 13 14 15 14 15 14 15 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 17 33 17 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 21 38 21 38 21 39 21 39 3 17 3 17 3 16 3 16 4 19 4 19 4 18 4 18 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">0.5446 -179.5524 179.7577 -60.4172 59.9344 1.1359 -178.9663 -62.5829 61.7444 179.5493 131.3936 -106.2137 12.417 -49.8027 72.59 -168.7793 177.4387 58.2563 -65.5932 -57.8271 -177.0095 59.1411 59.5299 -59.6525 176.4981 35.7612 -145.4965 -88.6477 90.0945 152.9009 -28.3569 -80.729 99.3908 44.8189 -135.0613 162.9977 -16.8826 71.0636 -167.0485 -52.272 -168.8262 -46.9383 67.8381 -45.2119 76.676 -168.5475 61.4118 -178.7428 -59.146 -60.0864 59.759 179.3558 -175.4172 -55.5718 64.025 179.3892 -0.7689 0.6589 -179.4992 -179.319 0.308 -0.5314 179.0956 -179.7164 -0.1264 0.1633 179.7532 179.6131 -1.3082 -0.2703 178.8084 -0.3927 179.7723 179.7627 -0.0723 0.1438 179.9387 -179.4843 0.3106 0.0826 179.9895 -179.5132 0.3937 0.1263 179.7479 -178.9545 0.6671 179.8883 -0.007 -0.2803 179.8244 -179.7793 0.1285 0.4205 -179.6717 179.6578 -0.2314 -0.2473 179.8635 -179.7745 0.1281 0.5951 -179.5024 -179.9175 -59.1629 59.3059 63.4183 -175.8271 -57.3583 -63.2412 57.5134 175.9822</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">253</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 92379 LenC2= 15151 LenP2D= 46838.</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= 286 RedAO= T EigKep= 5.15D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 10 out of a maximum of 253</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="135">0.00216 0.00269 0.00289 0.00492 0.00560 0.00596 0.00665 0.00835 0.01057 0.01459 0.01568 0.01978 0.01990 0.02005 0.02018 0.02032 0.02060 0.02062 0.02065 0.02094 0.02096 0.02100 0.02101 0.02103 0.02104 0.02108 0.02156 0.02157 0.02197 0.03418 0.03881 0.04305 0.04432 0.04776 0.05422 0.05462 0.05522 0.05628 0.05682 0.05771 0.05773 0.05921 0.06287 0.06544 0.08500 0.09933 0.10598 0.11086 0.12332 0.13490 0.15442 0.15880 0.15944 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16041 0.16074 0.16311 0.16593 0.17784 0.19207 0.21486 0.21993 0.22013 0.22084 0.22346 0.22913 0.22982 0.23736 0.23997 0.24569 0.24920 0.24993 0.25000 0.25067 0.25221 0.26165 0.27954 0.28429 0.28997 0.30061 0.30559 0.30749 0.31082 0.31535 0.31812 0.32422 0.32517 0.33013 0.33294 0.33323 0.33746 0.33800 0.33893 0.33905 0.34032 0.34134 0.34152 0.34392 0.34399 0.34461 0.34651 0.34811 0.35008 0.35039 0.35097 0.35508 0.35665 0.36212 0.38748 0.40912 0.41055 0.41401 0.41959 0.44177 0.44672 0.45025 0.45293 0.45459 0.45931 0.47247 0.48651 0.49853 0.50612 0.72118 0.95014</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.36049440D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00145898 0.00000079</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000060 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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 R46 R47 R48 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 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</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">0.000170 0.000028 0.005152 0.001459</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">-3.991385e-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="48">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 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 5 20 22 21 23 7 7 9 10 25 8 26 11 27 28 12 13 14 15 29 30 31 16 32 17 33 18 34 19 35 20 36 20 37 21 38 21 39 24 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.2844 1.2881 1.4021 1.4768 1.4038 1.4641 1.5386 1.5651 1.5337 1.5394 1.1075 1.5463 1.1034 1.5428 1.1044 1.1067 1.4158 1.4212 1.4145 1.421 1.1058 1.1045 1.1048 1.414 1.0968 1.4053 1.0967 1.4126 1.0957 1.406 1.0961 1.4168 1.0939 1.418 1.0942 1.4171 1.0943 1.4165 1.0941 1.5261 1.1098 1.1098 1.1077 1.1076 1.0999 1.1052 1.1033 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">20 21 1 1 2 7 7 7 9 9 10 5 5 5 6 6 8 7 7 7 11 11 27 6 6 12 6 6 14 8 8 8 29 29 30 9 9 16 9 9 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 3 3 16 4 4 18 3 3 3 24 24 40 4 4 4 42 42 43 22 22 22 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">22 23 2 7 7 9 10 25 10 25 25 6 8 26 8 26 26 11 27 28 27 28 28 12 13 13 14 15 15 29 30 31 30 31 31 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 20 37 37 21 38 38 21 39 39 16 17 17 18 19 19 24 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">117.8788 117.4784 124.683 117.9434 117.3623 111.4043 112.0048 105.5225 112.4831 107.779 107.2169 108.6933 107.61 103.3069 113.7387 111.3989 111.4534 113.7246 107.1009 108.2051 110.0609 110.3738 107.1121 123.4232 118.8964 117.6288 122.2526 119.7048 118.0409 111.3692 110.2813 111.8798 107.8294 107.7233 107.5824 121.7247 120.3069 117.9659 121.5865 119.2807 119.1317 121.5092 119.9326 118.5463 121.3054 119.5002 119.1918 119.5299 119.2973 121.1729 119.9192 121.439 118.6418 119.463 119.3739 121.1618 119.8279 121.4675 118.7038 124.8614 115.5279 119.6104 124.6887 115.4583 119.8525 106.7947 109.4105 109.4009 111.2913 111.3135 108.5953 111.3815 111.3479 105.1375 109.5707 109.6439 109.6649 110.1345 110.6466 110.6523 108.5167 108.5121 108.3099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">22 22 20 20 20 23 23 21 21 21 1 1 1 2 2 2 9 9 9 10 10 10 25 25 25 7 7 10 10 25 25 7 7 9 9 25 25 5 5 5 6 6 6 26 26 26 7 7 7 27 27 27 28 28 28 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 9 9 32 32 9 9 33 33 10 10 34 34 10 10 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 3 3 3 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">20 20 22 22 22 21 21 23 23 23 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">16 17 24 40 41 18 19 42 43 44 6 8 26 6 8 26 5 8 26 5 8 26 5 8 26 12 13 12 13 12 13 14 15 14 15 14 15 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 17 33 17 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 21 38 21 38 21 39 21 39 3 17 3 17 3 16 3 16 4 19 4 19 4 18 4 18 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">0.273 -179.9486 179.6868 -59.7497 59.102 0.9865 -179.2846 -61.7722 60.8607 179.548 122.5252 -113.8827 4.1118 -58.6399 64.9521 -177.0533 -179.0986 61.0533 -65.9219 -52.1267 -171.9749 61.05 64.2056 -55.6426 177.3822 39.5698 -143.1077 -87.141 90.1815 154.8821 -27.7954 -79.1128 100.4049 47.2755 -133.2068 165.5837 -14.8986 61.3831 -176.7987 -61.6318 -178.1574 -56.3392 58.8278 -51.2106 70.6075 -174.2255 57.5325 177.2096 -63.0914 -62.6286 57.0484 176.7475 179.3521 -60.9709 58.7282 177.4848 -3.1032 0.1306 179.5427 -177.4334 2.169 0.0444 179.6468 179.1806 -2.0895 -0.3448 178.3852 -179.4651 -0.0538 0.0728 179.4841 -0.2754 179.7006 -179.7007 0.2753 -0.0718 -179.9823 -179.6748 0.4147 0.346 179.9349 -178.401 1.1879 0.1935 179.8529 -179.2196 0.4398 -179.9871 0.2429 0.0373 -179.7326 -179.8645 -0.0737 0.0485 179.8393 179.6474 -0.0703 0.0661 -179.6517 -179.9372 -0.1942 0.394 -179.8631 179.9691 -60.0564 59.9965 60.616 -179.4094 -59.3565 -60.6769 59.2977</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.779664"
                                 y3="-3.017121"
                                 z3="-0.829266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.401279"
                                 y3="-2.887401"
                                 z3="1.296773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.830628"
                                 y3="1.180897"
                                 z3="0.245153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.402874"
                                 y3="2.952773"
                                 z3="-0.222763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.077848"
                                 y3="-2.753695"
                                 z3="0.129131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.399923"
                                 y3="-0.964228"
                                 z3="0.672121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.665572"
                                 y3="-2.239696"
                                 z3="-0.172315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3175"
                                 y3="-3.378452"
                                 z3="0.148366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.001188"
                                 y3="-0.424203"
                                 z3="0.480521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.438892"
                                 y3="0.097343"
                                 z3="0.370165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.231517"
                                 y3="-4.517602"
                                 z3="-0.85925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.667185"
                                 y3="-0.472194"
                                 z3="-0.74818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.642142"
                                 y3="0.173245"
                                 z3="1.5872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.348003"
                                 y3="0.920567"
                                 z3="-0.756343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.525386"
                                 y3="0.256302"
                                 z3="1.256355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.958578"
                                 y3="0.048289"
                                 z3="-0.893145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.920195"
                                 y3="0.699011"
                                 z3="1.471217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.314202"
                                 y3="1.899255"
                                 z3="-1.015195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.496234"
                                 y3="1.219591"
                                 z3="1.025688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.574435"
                                 y3="0.63029"
                                 z3="0.220488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.378383"
                                 y3="2.039726"
                                 z3="-0.118193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.612754"
                                 y3="1.182172"
                                 z3="-0.993825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.40713"
                                 y3="3.838213"
                                 z3="-1.368436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.904031"
                                 y3="1.860398"
                                 z3="-0.582017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.508122"
                                 y3="-1.26743"
                                 z3="1.753979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.635666"
                                 y3="-1.990949"
                                 z3="-1.265622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.351542"
                                 y3="-2.970932"
                                 z3="0.167222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.137686"
                                 y3="-3.758395"
                                 z3="1.177031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.483775"
                                 y3="-4.189463"
                                 z3="-1.874683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.925188"
                                 y3="-5.326676"
                                 z3="-0.597338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.772925"
                                 y3="-4.959938"
                                 z3="-0.903943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.186196"
                                 y3="-0.92216"
                                 z3="-1.617544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.124738"
                                 y3="0.228799"
                                 z3="2.546564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.512274"
                                 y3="0.812767"
                                 z3="-1.448521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.612903"
                                 y3="-0.397216"
                                 z3="2.128608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.453625"
                                 y3="-0.005166"
                                 z3="-1.855969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.428473"
                                 y3="1.163808"
                                 z3="2.313579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.224298"
                                 y3="2.526922"
                                 z3="-1.894497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.342573"
                                 y3="1.353117"
                                 z3="1.696256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.760312"
                                 y3="0.136427"
                                 z3="-1.312941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.054418"
                                 y3="1.75035"
                                 z3="-1.757183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.518493"
                                 y3="4.475467"
                                 z3="-1.359552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.489128"
                                 y3="3.261558"
                                 z3="-2.294175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.316255"
                                 y3="4.428054"
                                 z3="-1.19144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.602644"
                                 y3="1.936374"
                                 z3="-1.422713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.717607"
                                 y3="2.874303"
                                 z3="-0.199833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.402971"
                                 y3="1.310101"
                                 z3="0.228465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO4/c1-4-18(20(21)22)19(14-6-10-16(23-3)11-7-14)15-8-12-17(13-9-15)24-5-2/h6-13,18-19H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,23,8,22,14,15,12,13,18,19,16,17,10,9,21,20,7,6,5,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:47O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s9;s10;s10;s12;s13;s14;s15;s3s16s17;s4s18s19;s3;s4;s22;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.163341 0.000000 8.757527 8.364056 0.000000 6.216292 6.357909 9.413610 0.000000 1.216743 1.218964 7.951196 6.171981 0.000000 3.483059 2.845033 5.669438 5.671625 2.512461 0.000000 2.346350 2.364407 6.487137 6.397789 1.532837 1.552566 0.000000 3.267836 2.991944 6.416023 7.905952 2.475557 2.572449 1.538191 0.000000 4.767977 4.279065 4.158889 6.411120 3.876915 1.513753 2.549568 3.050466 0.000000 3.596692 3.270090 6.363694 4.158153 2.931685 1.515773 2.520726 3.900674 2.497635 0.000000 3.364454 3.773275 7.405702 8.814148 3.069435 3.920495 2.542736 1.523268 4.375305 5.059589 0.000000 5.124226 5.154363 3.704969 6.989426 4.472158 2.555834 2.982858 3.327428 1.398414 3.350042 4.294043 0.000000 5.964068 5.079484 3.603179 6.895213 4.952905 2.510228 3.774085 4.054562 1.411561 3.313564 5.475311 2.423060 0.000000 4.190508 4.452561 6.264683 3.707668 3.849278 2.547904 3.285432 4.698294 2.976061 1.398206 5.663846 3.321326 3.871905 0.000000 3.889701 3.146411 7.482536 3.603291 3.245151 2.519646 3.424911 4.745638 3.674470 1.411053 5.904783 4.703883 4.181465 2.424548 0.000000 6.506016 6.491693 2.466393 7.942066 5.853354 3.841195 4.346140 4.450010 2.437536 4.575598 5.318399 1.399862 2.810824 4.396160 5.893851 0.000000 7.182635 6.419569 2.320604 7.847060 6.221158 3.798434 4.918833 5.014944 2.434271 4.536073 6.314516 2.804903 1.386831 4.819608 5.467770 2.452574 0.000000 4.941860 5.316470 7.290618 2.469899 4.797425 3.835497 4.534241 6.011150 4.315951 2.435627 6.905147 4.641822 5.040261 1.399420 2.811376 5.589560 5.917917 0.000000 4.680177 4.259084 8.363454 2.320462 4.313077 3.805419 4.627583 6.037902 4.819343 2.433476 7.096795 5.715736 5.273807 2.807124 1.386967 6.835091 6.452911 2.454454 0.000000 7.401362 7.017243 1.371786 8.320328 6.588475 4.306040 5.135053 5.165543 2.793058 5.043797 6.232313 2.406531 2.410508 5.026814 6.198444 1.399351 1.413179 6.149246 7.140727 0.000000 5.141575 5.218567 8.261808 1.376289 4.972871 4.303436 5.067122 6.564088 5.060637 2.788005 7.521908 5.671365 5.621191 2.404620 2.407818 6.687559 6.632935 1.398866 1.412435 7.102316 0.000000 9.385831 9.275397 1.465193 10.200116 8.711914 6.598083 7.197321 7.081215 5.101047 7.263817 7.839850 4.285415 4.842043 6.969718 8.494108 2.887988 3.682357 7.959353 9.330246 2.435954 9.074286 0.000000 7.066467 7.507374 9.746854 1.447960 7.149931 6.579135 7.236777 8.758029 7.129988 5.082055 9.570578 7.474064 7.665603 4.271484 4.822922 8.297173 8.462146 2.874837 3.663160 8.747618 2.419914 10.372703 0.000000 10.845519 10.614153 2.333438 11.365230 10.122734 7.930896 8.618440 8.447568 6.418095 8.580174 9.234619 5.735255 5.936284 8.307210 9.739951 4.352831 4.629853 9.228487 10.543285 3.639147 10.294432 1.515577 11.509673 0.000000 3.859336 2.533256 6.064084 6.073443 2.704284 1.128741 2.163493 2.777779 2.147264 2.154966 4.235522 3.409569 2.593645 3.434305 2.576576 4.555918 3.962348 4.578006 3.955312 4.756071 4.762427 7.142556 7.142782 8.377362 0.000000 2.416643 3.238346 6.497955 6.302364 2.146394 2.205579 1.121646 2.198420 2.860594 2.771630 2.702058 2.806686 4.243906 3.040348 3.870600 4.149195 5.231665 4.244277 4.872424 5.177293 5.008536 7.013225 6.943604 8.493952 3.107690 0.000000 4.249939 3.920016 5.417361 8.267749 3.436475 2.710980 2.172266 1.111607 2.589736 4.152351 2.168015 2.679792 3.462172 4.825379 5.160603 3.580871 4.198757 6.209228 6.465167 4.232362 6.896401 6.062527 9.049033 7.398192 2.979609 2.638637 0.000000 3.617409 2.686878 6.876678 8.222888 2.648794 2.889866 2.184583 1.111234 3.513915 4.243035 2.175233 4.104257 4.229589 5.276163 4.818302 5.170484 5.262829 6.544205 6.165113 5.655685 6.903517 7.687535 9.211037 8.969309 2.637204 3.112634 1.764443 0.000000 3.621784 4.480740 7.227005 8.810205 3.555083 4.203484 2.832075 2.185890 4.471229 5.206985 1.096546 4.060487 5.688556 5.542427 6.214763 5.004659 6.405339 6.755730 7.315086 6.096880 7.536864 7.479091 9.413863 8.915800 4.763331 2.541174 2.531247 3.101380 0.000000 4.371929 4.539064 7.636148 9.852808 4.020723 4.732695 3.498658 2.172771 5.020139 5.995408 1.097442 4.913177 5.961154 6.649867 6.819991 5.754340 6.675918 7.929838 8.064540 6.570601 8.544834 8.030914 10.631246 9.348841 4.905155 3.742986 2.513137 2.495606 1.766270 0.000000 2.794122 3.433671 8.392263 8.732212 2.763616 4.311474 2.818957 2.190315 5.063310 5.257657 1.098436 5.110601 6.195798 5.910401 5.911613 6.245524 7.162697 7.031105 7.023280 7.170393 7.510067 8.860615 9.530512 10.274058 4.557333 2.994085 3.101113 2.569702 1.765011 1.764112 0.000000 4.553931 5.022489 4.601562 6.942494 4.130300 2.785697 2.693257 3.147450 2.164270 3.446949 3.796528 1.090694 3.417336 3.249535 4.839825 2.146593 3.895561 4.536077 5.787825 3.390007 5.644130 4.940815 7.349048 6.442715 3.789075 2.141341 2.722167 4.117433 3.351833 4.528654 4.544341 0.000000 6.097260 4.868827 4.465042 6.756012 4.999581 2.694706 4.085460 4.406274 2.170302 3.365441 5.909800 3.411888 1.091408 4.183561 3.871537 3.902198 2.145026 5.225214 4.964687 3.401888 5.537010 5.795305 7.678324 6.771290 2.352259 4.749638 3.993869 4.329851 6.283255 6.386489 6.513840 4.320680 0.000000 4.493615 4.979581 5.616997 4.606395 4.202340 2.769017 3.312059 4.561238 2.746246 2.162885 5.414176 2.625194 3.777049 1.090493 3.417401 3.597177 4.507733 2.148295 3.897593 4.418153 3.389658 6.152981 4.932509 7.539890 3.818801 2.812384 4.516726 5.311449 5.118206 6.362670 5.804190 2.433791 4.356780 0.000000 3.954836 2.633962 7.838622 4.467143 3.136429 2.709269 3.532857 4.625623 3.972225 2.171408 5.830575 5.157585 4.327119 3.414596 1.093421 6.353807 5.678825 3.904677 2.147271 6.555901 3.401876 8.938987 5.778185 10.149697 2.308186 4.239133 5.117409 4.446208 6.324310 6.651950 5.779301 5.361191 3.812682 4.321175 0.000000 6.998563 7.247549 2.778056 8.552271 6.487852 4.707533 4.979518 5.023116 3.413096 5.376142 5.633605 2.153295 3.894703 5.012164 6.745628 1.083955 3.442467 6.132010 7.622632 2.174873 7.340149 2.610537 8.763602 4.124146 5.506403 4.584119 4.160267 5.855021 5.131150 6.024584 6.581781 2.457429 4.986056 4.069814 7.268653 0.000000 8.117796 7.171624 2.498943 8.423979 7.101987 4.677557 5.875773 5.915947 3.431267 5.348406 7.250227 3.892686 2.167907 5.683160 6.114714 3.427574 1.088098 6.678318 7.043674 2.164943 7.281074 3.963627 9.061255 4.577031 4.660563 6.267408 5.100644 6.029022 7.407449 7.540972 8.093482 4.983252 2.497142 5.459498 6.242534 4.330388 0.000000 5.672703 6.287322 7.494122 2.778891 5.656981 4.701489 5.302470 6.745922 4.975300 3.412977 7.531805 5.045035 5.710636 2.154916 3.895412 5.831683 6.413665 1.084076 3.443024 6.457219 2.173598 8.002434 2.600188 9.246256 5.536582 4.830155 6.874861 7.383662 7.241815 8.560426 7.690303 4.858430 6.018341 2.463381 4.988684 6.217054 7.177730 0.000000 5.283931 4.680833 9.288863 2.499034 4.944771 4.686516 5.469936 6.819090 5.761307 3.430284 7.868815 6.739749 6.100886 3.894842 2.167645 7.855850 7.295635 3.429945 1.088017 8.085752 2.166407 10.313791 3.946164 11.486251 4.644740 5.804882 7.311518 6.816881 8.171012 8.810761 7.704420 6.835601 5.646114 4.985257 2.498470 8.674326 7.797825 4.331099 0.000000 9.116468 9.086568 2.093535 10.602389 8.477566 6.565090 6.945428 6.641837 5.116647 7.393437 7.241091 4.176489 5.037013 7.173062 8.675739 2.834380 4.016753 8.270066 9.608646 2.715394 9.410936 1.103264 10.820498 2.194178 7.118292 6.740660 5.593194 7.278978 6.846219 7.330485 8.295987 4.704883 6.032649 6.310400 9.068614 2.373970 4.432227 8.355039 10.611498 0.000000 9.217519 9.296386 2.093731 9.656119 8.643716 6.558985 7.151962 7.236997 5.115142 7.030015 7.959515 4.175061 5.031479 6.533086 8.292588 2.834805 4.010335 7.407380 9.007759 2.712207 8.595473 1.103304 9.696968 2.194127 7.237203 6.827592 6.301201 7.945448 7.495730 8.275269 8.928265 4.703717 6.023267 5.653529 8.859979 2.377842 4.422537 7.321313 10.019355 1.816696 0.000000 7.547579 7.906709 9.117954 2.095952 7.520134 6.591165 7.392030 8.869763 6.915212 5.146322 9.756442 7.193357 7.336526 4.208587 5.062666 7.859382 7.983206 2.864571 4.036161 8.221407 2.737414 9.713867 1.093548 10.773679 7.192863 7.080540 9.027577 9.359401 9.558479 10.789313 9.837306 7.164847 7.406182 4.739266 6.060560 8.302586 8.527562 2.399570 4.445913 10.243323 9.004398 0.000000 6.670085 7.420493 9.881052 2.096076 6.918811 6.586181 7.027494 8.553328 7.171286 5.139543 9.211885 7.364183 7.886395 4.208543 5.049169 8.231422 8.697292 2.867396 4.022059 8.846929 2.731579 10.395325 1.093731 11.605981 7.262761 6.595144 8.889085 9.095956 8.967912 10.293291 9.128850 7.083123 8.009112 4.746270 6.038862 8.599467 9.397891 2.414309 4.425739 10.760125 9.677364 1.813623 0.000000 7.873760 8.258582 10.750212 1.987223 7.988035 7.531261 8.193068 9.719867 8.139406 6.018938 10.531519 8.542678 8.616468 5.314019 5.584278 9.367186 9.425212 3.929149 4.303762 9.770410 3.257502 11.402545 1.098066 12.501986 8.014498 7.944622 10.052386 10.117958 10.410032 11.595832 10.433547 8.431383 8.549433 6.017859 6.450896 9.849154 9.970493 3.697133 4.329213 11.879527 10.725718 1.806228 1.805790 0.000000 11.518750 11.434285 3.322137 12.108072 10.868160 8.766008 9.347002 9.153632 7.264561 9.399246 9.813501 6.440952 6.906213 9.032718 10.610233 5.041097 5.641917 9.925285 11.388307 4.542294 11.058725 2.170813 12.159548 1.095720 9.281178 9.127886 8.104679 9.742416 9.402577 9.900584 10.861786 7.027089 7.786799 8.192378 11.064128 4.601266 5.655125 9.855969 12.359465 2.577993 2.576806 11.407483 12.195348 13.159024 0.000000 11.193892 10.889956 2.574165 11.120781 10.447134 8.133502 8.981374 8.954304 6.634792 8.635096 9.856189 6.083296 6.020760 8.317503 9.716344 4.753665 4.684511 9.120806 10.419334 3.884816 10.130755 2.171274 11.227401 1.099464 8.554677 8.881284 7.943309 9.443717 9.568833 10.048193 10.861822 6.857080 6.769163 7.621045 10.157898 4.657006 4.478999 9.107701 11.324166 3.106668 2.540631 10.425278 11.407329 12.174205 1.777199 0.000000 11.114392 10.718378 2.575640 11.928116 10.315534 8.139690 8.824005 8.496637 6.637331 8.925772 9.304569 6.085199 6.027085 8.814824 10.036898 4.754241 4.691817 9.814135 10.928697 3.888431 10.811573 2.171459 12.182772 1.099386 8.459093 8.817534 7.412880 8.909197 9.085357 9.310770 10.365376 6.858501 6.779307 8.106215 10.336499 4.655333 4.490628 9.933375 11.836979 2.540034 3.106818 11.481277 12.312348 13.172565 1.777210 1.760651 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2767215 0.1374589 0.1019176</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 x3="-2.463809"
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                                 z3="-0.042992">
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                           </atom>
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                                 x3="1.689879"
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                                 z3="1.630609">
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                                 z3="-0.754105">
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                                 y3="0.645753"
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                                 x3="-2.390646"
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                                 x3="-3.540067"
                                 y3="1.222302"
                                 z3="1.054198">
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                                 x3="3.658765"
                                 y3="0.661954"
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                                 x3="-3.467496"
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                                 z3="-0.0861">
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                                 id="a22"
                                 x3="5.694169"
                                 y3="1.275546"
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                                 x3="7.032112"
                                 y3="1.943099"
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                                 z3="1.696383">
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                                 x3="1.337514"
                                 y3="-3.088099"
                                 z3="0.075152">
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                                 id="a28"
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                                 y3="-3.701521"
                                 z3="1.214776">
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                                 id="a29"
                                 x3="0.265183"
                                 y3="-4.458141"
                                 z3="-1.803969">
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                                 y3="0.866603"
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                                 z3="2.153851">
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                                 y3="0.114157"
                                 z3="-1.820953">
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                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO4/c1-4-18(20(21)22)19(14-6-10-16(23-3)11-7-14)15-8-12-17(13-9-15)24-5-2/h6-13,18-19H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,23,8,22,14,15,12,13,18,19,16,17,10,9,21,20,7,6,5,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:47O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s9;s10;s10;s12;s13;s14;s15;s3s16s17;s4s18s19;s3;s4;s22;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.278493 0.000000 8.865977 8.577484 0.000000 6.125524 6.495931 9.624932 0.000000 1.284356 1.288090 8.068285 6.221038 0.000000 3.503472 2.944453 5.786179 5.787562 2.521939 0.000000 2.422539 2.418279 6.593753 6.537339 1.538560 1.565084 0.000000 3.408293 2.967310 6.594696 8.044980 2.489529 2.605582 1.546308 0.000000 4.793926 4.388504 4.255847 6.566270 3.895911 1.533716 2.560041 3.103822 0.000000 3.541383 3.363335 6.496926 4.249640 2.924053 1.539356 2.573811 3.960172 2.554917 0.000000 3.481244 3.599475 7.722639 8.979251 3.015210 3.989500 2.586695 1.542801 4.513726 5.158178 0.000000 5.152929 5.280535 3.763890 7.133755 4.506164 2.597830 3.030939 3.461135 1.415758 3.416795 4.567761 0.000000 6.020276 5.212617 3.685347 7.086366 4.998923 2.545323 3.790082 4.084267 1.421194 3.387291 5.573398 2.426998 0.000000 4.043434 4.524564 6.434617 3.762540 3.804713 2.587361 3.343489 4.795016 3.072052 1.414508 5.834927 3.416421 3.993107 0.000000 3.894230 3.275355 7.609519 3.685195 3.295768 2.560624 3.504920 4.800510 3.733071 1.421014 5.961229 4.775492 4.253008 2.431040 0.000000 6.550907 6.635765 2.498850 8.091664 5.905769 3.896959 4.407765 4.604933 2.471702 4.650903 5.636045 1.414049 2.818951 4.505580 5.967916 0.000000 7.251559 6.573316 2.385412 8.040631 6.285549 3.853324 4.958360 5.089082 2.467120 4.619814 6.480969 2.814374 1.405255 4.952721 5.545072 2.450145 0.000000 4.767216 5.385774 7.479392 2.498595 4.757502 3.889273 4.607416 6.112386 4.426871 2.466714 7.073009 4.749889 5.184988 1.412556 2.821232 5.713970 6.075369 0.000000 4.639995 4.376344 8.512267 2.384626 4.355109 3.864842 4.722456 6.111785 4.905514 2.464252 7.174829 5.806924 5.381173 2.816947 1.406036 6.928842 6.563184 2.452112 0.000000 7.485023 7.194474 1.402127 8.507643 6.674816 4.389133 5.214000 5.312749 2.856965 5.147075 6.513336 2.445758 2.443993 5.173016 6.293646 1.416798 1.417966 6.313012 7.260038 0.000000 5.031910 5.322290 8.458065 1.403775 4.987821 4.388036 5.177570 6.675917 5.189940 2.848985 7.666820 5.799515 5.779930 2.443887 2.442250 6.824092 6.798226 1.417088 1.416476 7.272181 0.000000 9.448386 9.456195 1.476814 10.370911 8.792281 6.688849 7.279233 7.257723 5.175019 7.368010 8.183802 4.319172 4.909169 7.102822 8.596064 2.906040 3.740628 8.110541 9.449818 2.466465 9.235829 0.000000 6.910524 7.616169 9.934644 1.464121 7.154516 6.667747 7.342543 8.877908 7.261031 5.151556 9.738353 7.584802 7.841877 4.300599 4.892697 8.416516 8.642843 2.889004 3.724477 8.913530 2.451718 10.513161 0.000000 10.951488 10.863998 2.410875 11.594700 10.258063 8.087322 8.746801 8.664882 6.557472 8.747337 9.597354 5.808094 6.094586 8.489932 9.913303 4.402711 4.785684 9.429278 10.732370 3.730206 10.515210 1.526084 11.700046 0.000000 3.913408 2.639324 6.182657 6.172715 2.730077 1.107506 2.145647 2.758168 2.148530 2.146024 4.210558 3.434630 2.624015 3.446220 2.594342 4.599783 4.016485 4.605002 3.994746 4.831733 4.820765 7.236894 7.218673 8.554429 0.000000 2.396452 3.255940 6.601593 6.481828 2.089517 2.219700 1.103379 2.203759 2.878383 2.854304 2.800030 2.857442 4.267710 3.141380 3.975201 4.214445 5.275990 4.366283 5.001614 5.259839 5.164289 7.088375 7.089277 8.599620 3.083869 0.000000 4.321476 3.951588 5.629410 8.440059 3.437334 2.783146 2.148287 1.104410 2.684249 4.246046 2.183778 2.809880 3.559655 4.942649 5.261370 3.742266 4.335027 6.334329 6.582469 4.415996 7.043553 6.251162 9.190691 7.632991 3.038187 2.573495 0.000000 3.831608 2.670755 6.956503 8.262038 2.710842 2.821273 2.164514 1.106695 3.451101 4.194608 2.189487 4.139905 4.129623 5.268270 4.768191 5.228793 5.215170 6.540334 6.135691 5.693926 6.908881 7.782483 9.235705 9.118148 2.517017 3.094824 1.778698 0.000000 3.557722 4.273078 7.662748 8.990654 3.402932 4.300975 2.844881 2.201454 4.680685 5.333558 1.105830 4.418793 5.877978 5.749138 6.291147 5.431980 6.679808 6.955541 7.410566 6.492490 7.704756 7.941964 9.597670 9.386498 4.769726 2.610202 2.560860 3.115629 0.000000 4.547034 4.407619 7.916988 10.015435 4.018293 4.787302 3.535320 2.186672 5.123605 6.082340 1.104516 5.146887 6.018316 6.807119 6.871950 6.037653 6.799383 8.088340 8.139372 6.812728 8.684497 8.350292 10.795366 9.686234 4.878036 3.813213 2.508195 2.539099 1.786271 0.000000 3.008373 3.162087 8.687862 8.879553 2.719263 4.356319 2.894929 2.207084 5.178960 5.335915 1.104803 5.384316 6.251161 6.080130 5.928155 6.558632 7.288409 7.197210 7.065486 7.428493 7.635486 9.199788 9.699042 10.629809 4.477175 3.171601 3.113764 2.549086 1.785297 1.782632 0.000000 4.574774 5.145651 4.649680 7.082204 4.163377 2.834312 2.759552 3.308721 2.185055 3.520672 4.123768 1.096783 3.431387 3.333785 4.927573 2.158020 3.910864 4.633267 5.889901 3.427229 5.771565 4.954413 7.445352 6.478148 3.818988 2.212435 2.825627 4.201292 3.753180 4.811127 4.901293 0.000000 6.169431 5.001004 4.547711 6.971881 5.053588 2.726524 4.094849 4.393373 2.178761 3.443876 5.932911 3.423651 1.096657 4.310479 3.951112 3.915569 2.162834 5.382093 5.087576 3.433063 5.711189 5.868053 7.885358 6.947538 2.382520 4.771180 4.063896 4.175207 6.397150 6.367335 6.478653 4.344982 0.000000 4.344605 5.051221 5.787917 4.652952 4.152793 2.805219 3.364877 4.683279 2.842228 2.178995 5.646210 2.724845 3.893818 1.095676 3.430516 3.714984 4.641462 2.162179 3.912291 4.571051 3.428747 6.285795 4.944417 7.708633 3.831875 2.905129 4.644364 5.333248 5.399426 6.575856 6.048325 2.512321 4.474031 0.000000 4.058817 2.810275 7.947322 4.547745 3.250114 2.750360 3.622837 4.670833 4.014237 2.180505 5.849728 5.223731 4.367865 3.427095 1.096073 6.418217 5.727023 3.917239 2.163708 6.630926 3.431325 9.030337 5.851930 10.317791 2.333622 4.341128 5.216493 4.391455 6.361642 6.669497 5.740680 5.453398 3.850123 4.342236 0.000000 7.034595 7.389783 2.792725 8.689165 6.538119 4.766551 5.048436 5.201971 3.451720 5.451146 6.006454 2.170255 3.912650 5.112527 6.822248 1.093901 3.450412 6.246774 7.714616 2.192806 7.469506 2.603214 8.864109 4.119618 5.554915 4.654880 4.320590 5.952977 5.619731 6.371192 6.966889 2.463720 5.009298 4.175545 7.341394 0.000000 8.193731 7.323626 2.564902 8.629038 7.169596 4.730135 5.911675 5.972782 3.463862 5.431227 7.387960 3.908484 2.185445 5.821730 6.187472 3.433392 1.094235 6.846291 7.154082 2.166894 7.452703 4.038855 9.262828 4.773225 4.714210 6.311346 5.230242 5.958424 7.662048 7.632612 8.179273 5.004826 2.509997 5.599609 6.278267 4.346798 0.000000 5.467406 6.350496 7.691987 2.790758 5.604655 4.756506 5.371786 6.857215 5.090731 3.448489 7.729109 5.152929 5.865815 2.170055 3.915353 5.961455 6.585378 1.094277 3.451710 6.631702 2.193263 8.159814 2.587128 9.443796 5.568004 4.947891 7.001365 7.393751 7.474840 8.748268 7.898570 4.946493 6.187650 2.472993 5.011387 6.333859 7.366221 0.000000 5.281664 4.802563 9.430207 2.563918 5.010307 4.746235 5.569621 6.884164 5.842855 3.461929 7.919487 6.830608 6.199186 3.910871 2.186317 7.946576 7.396069 3.434916 1.094076 8.196867 2.166108 10.429548 4.024580 11.675833 4.686828 5.938421 7.425276 6.780885 8.236876 8.859804 7.708352 6.942765 5.758051 5.006106 2.511876 8.765837 7.895456 4.347162 0.000000 9.184166 9.258067 2.121801 10.761269 8.553924 6.652503 7.018644 6.821228 5.183658 7.492059 7.591749 4.202507 5.099149 7.291717 8.778297 2.850559 4.074111 8.403121 9.725282 2.753366 9.561478 1.109812 10.940222 2.188742 7.214125 6.793932 5.772472 7.400052 7.305033 7.666090 8.648242 4.704420 6.100652 6.426358 9.168402 2.358786 4.507051 8.487451 10.727338 0.000000 9.231364 9.453193 2.121640 9.804867 8.692690 6.630442 7.218957 7.402580 5.177765 7.115288 8.305283 4.195442 5.094815 6.646632 8.375182 2.845001 4.070464 7.541302 9.107727 2.748604 8.738111 1.109760 9.816165 2.188981 7.307878 6.896005 6.470615 8.023247 7.961722 8.596517 9.279058 4.699666 6.095214 5.765999 8.932345 2.355945 4.505311 7.463069 10.116864 1.802424 0.000000 7.381765 8.024524 9.286182 2.133838 7.515703 6.670513 7.481757 8.984770 7.034605 5.207652 9.933074 7.278291 7.509896 4.226864 5.129420 7.951589 8.158447 2.875852 4.100038 8.368640 2.780019 9.829139 1.107722 10.941080 7.267707 7.203925 9.166749 9.374203 9.763434 10.958160 10.014144 7.226707 7.618324 4.730700 6.131667 8.368840 8.731250 2.374879 4.529726 10.335465 9.096006 0.000000 6.475115 7.497672 10.055064 2.133318 6.893824 6.656815 7.114250 8.657418 7.284760 5.198369 9.371514 7.460684 8.042967 4.224764 5.116464 8.339321 8.860797 2.875543 4.088160 9.001051 2.772986 10.520557 1.107585 11.770593 7.317137 6.723525 8.999617 9.116848 9.131823 10.451150 9.308285 7.164375 8.193632 4.742180 6.113301 8.689131 9.581777 2.388303 4.514953 10.860068 9.783028 1.809900 0.000000 7.769591 8.429166 10.944285 2.048039 8.049181 7.663792 8.340551 9.876244 8.301430 6.131791 10.721842 8.670090 8.828438 5.367119 5.716211 9.493893 9.631813 3.961669 4.432385 9.947938 3.328407 11.538904 1.099891 12.688611 8.146615 8.120052 10.228040 10.188870 10.603752 11.785132 10.624863 8.541402 8.804268 6.041112 6.595646 9.947997 10.201298 3.680940 4.491980 11.997641 10.833270 1.804432 1.804553 0.000000 11.532360 11.610210 3.384339 12.266062 10.922342 8.857820 9.402250 9.310564 7.345621 9.499582 10.123133 6.447742 7.022763 9.140823 10.722161 5.036060 5.767962 10.051728 11.513843 4.600242 11.210212 2.170612 12.272854 1.105200 9.399932 9.152570 8.270883 9.846226 9.812486 10.194817 11.173203 6.983038 7.927929 8.282245 11.177278 4.533288 5.838959 9.975468 12.489597 2.535128 2.535824 11.499156 12.275666 13.263834 0.000000 11.322650 11.182693 2.663026 11.384706 10.616607 8.325235 9.144924 9.198529 6.810190 8.837148 10.237954 6.182989 6.222781 8.533353 9.924508 4.821721 4.880697 9.356262 10.643842 3.996800 10.386229 2.175656 11.453763 1.103269 8.769419 9.025477 8.212143 9.607817 10.060200 10.399207 11.232476 6.919104 6.995687 7.818046 10.358791 4.664182 4.724055 9.339113 11.549376 3.105432 2.533785 10.629807 11.607994 12.395766 1.792523 0.000000 11.284138 11.018965 2.662631 12.211450 10.503718 8.342153 8.988435 8.740697 6.814117 9.140427 9.672301 6.187416 6.225619 9.040666 10.263808 4.824710 4.882995 10.058238 11.172300 3.999545 11.082213 2.175754 12.423074 1.103304 8.691418 8.948023 7.677961 9.097386 9.552745 9.649985 10.720960 6.922098 6.999618 8.313038 10.560819 4.665575 4.724842 10.169938 12.083085 2.533954 3.105658 11.699796 12.522050 13.417358 1.792500 1.788656 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2690241 0.1324418 0.0984285</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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 92379 LenC2= 15020 LenP2D= 46305.</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= 286 RedAO= T EigKep= 5.49D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47.</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">-1091.42051259734</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.49524861565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074736018317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.89764845397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.402399838319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93219337191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034544917938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93760480944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005411437528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94070095216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003096142721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94153849520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000837543038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94167548549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136990295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94169195552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016470025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94195458004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262624519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94196006238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005482345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94195860754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001454840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94196040261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001795067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94196044445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94196045082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94196045236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94196045245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94196045244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1091.94196045</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">1.087945826650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.618431043010e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.402914639779e+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=      267464 IEndB=      267464 NGot=   402653184 MDV=   402484443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402484443 LenY=   402402206</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">1.88624295e+00 9.28730133e-01 -1.20170081e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 8 7 6 6 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">-0.055471895 -0.020829124 -0.076679321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020721609 -0.010326838 0.090469537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012053277 0.005485603 0.001094121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010238604 0.006604164 0.002381411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066053580 0.027987616 -0.019499100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003020479 -0.007000122 0.011994434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017666079 0.007118071 -0.002529675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007998579 -0.001456722 0.005951211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005917095 -0.006455379 0.005405392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000494204 -0.003557584 0.007438183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000243028 -0.008914250 -0.001958679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108096 -0.001569251 -0.005451876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005061297 -0.001060336 0.004349354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004491923 -0.000867470 -0.006011188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000684046 -0.006040335 0.006700004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001507801 0.000086788 -0.004289639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304810 0.000633996 -0.001468557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000323396 0.001599058 -0.003742883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000206812 0.001011299 -0.001793660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001978099 0.002517233 0.012010053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007394451 -0.003572397 0.012026918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947192 0.002983896 0.009617151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010686624 0.001897419 0.008490552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007976492 0.002889235 -0.002467581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000245121 0.002575294 -0.012396812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005763211 -0.005027573 0.010690568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005431618 0.000477398 -0.001789314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002520615 0.002380719 -0.001747442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001477744 0.003139917 -0.005268742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003475924 -0.003472378 0.001397493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004388479 -0.001373743 0.000106346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754119 -0.002177407 -0.002927586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002361425 -0.000708999 0.002597639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002830951 0.000367278 -0.001069147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001044356 -0.000761440 0.001342301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003674614 0.000016781 -0.005632592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002902305 0.001663024 0.001903162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000113636 0.004260811 -0.005371300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003221989 0.001752170 0.001133864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002084666 -0.001843728 -0.004815518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000998443 0.000351991 -0.005393060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006072737 0.006178403 -0.003894910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000382990 -0.001023536 -0.009250928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000194704 0.005048921 -0.006624187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003887853 0.000257592 -0.005174746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002862607 0.002638400 -0.000845550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000051106 -0.003884464 0.000994300</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090469537</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013815435</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">-1091.96474686124</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96481965216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072790921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96481924809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000404063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96482002273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000774637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96482002250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96482024148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96482024639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96482024651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96482024656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96482024655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1091.96482025</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.086647174574e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.556150097778e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.372620191037e+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=      267464 IEndB=      267464 NGot=   402653184 MDV=   402484443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402484443 LenY=   402402206</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="286">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V 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="286">-18.798104 -18.797075 -18.794475 -18.790285 -14.197623 -9.969727 -9.963403 -9.962508 -9.962112 -9.949590 -9.930461 -9.920308 -9.916292 -9.914434 -9.912132 -9.911565 -9.911093 -9.908898 -9.906160 -9.905598 -9.903353 -9.899651 -9.898773 -9.892417 -1.104225 -0.970615 -0.965821 -0.950726 -0.798603 -0.776720 -0.765326 -0.719244 -0.703058 -0.685742 -0.679119 -0.672719 -0.670909 -0.637414 -0.609270 -0.584961 -0.577384 -0.554551 -0.552520 -0.532089 -0.524340 -0.510606 -0.490000 -0.478643 -0.473733 -0.466305 -0.441191 -0.437271 -0.435326 -0.428218 -0.423579 -0.415065 -0.410986 -0.406230 -0.396821 -0.389129 -0.386227 -0.382883 -0.376352 -0.368059 -0.362209 -0.358155 -0.355548 -0.348479 -0.338733 -0.336492 -0.326029 -0.323212 -0.321871 -0.315419 -0.309267 -0.305746 -0.304339 -0.283779 -0.277205 -0.275637 -0.269762 -0.264998 -0.244064 -0.235082 -0.233338 -0.225270 -0.199023 -0.187495 -0.119806 -0.048502 -0.038026 -0.035751 -0.021516 0.044628 0.048323 0.054864 0.070104 0.082133 0.082676 0.087259 0.088342 0.090098 0.093821 0.098494 0.109538 0.111225 0.121300 0.132976 0.140531 0.145612 0.147663 0.151153 0.153695 0.156292 0.158341 0.158650 0.162048 0.164794 0.169441 0.170641 0.173845 0.178165 0.182882 0.183373 0.187539 0.194159 0.196316 0.202398 0.204715 0.212219 0.215331 0.224771 0.232688 0.241686 0.250554 0.253649 0.255955 0.263883 0.265870 0.268603 0.275666 0.281538 0.289068 0.290647 0.296195 0.297652 0.299629 0.304940 0.306696 0.312277 0.322613 0.324663 0.331878 0.336882 0.345339 0.348234 0.356182 0.358503 0.364546 0.376406 0.380071 0.382926 0.384873 0.391079 0.403463 0.404467 0.410852 0.416083 0.419461 0.425614 0.432662 0.440050 0.444176 0.450031 0.463605 0.469348 0.470208 0.483588 0.490411 0.498274 0.504091 0.509476 0.521988 0.530014 0.538698 0.550269 0.569320 0.575224 0.585222 0.601068 0.606037 0.615644 0.621075 0.625135 0.634779 0.642204 0.657385 0.660879 0.680921 0.707553 0.719577 0.728561 0.732378 0.738288 0.757174 0.766474 0.776453 0.793148 0.800520 0.814548 0.822916 0.838123 0.848644 0.861091 0.865128 0.885449 0.905505 0.911771 0.914851 0.931610 0.935097 0.954852 0.978067 0.982822 0.998146 1.015016 1.017820 1.030503 1.047154 1.052461 1.056164 1.062406 1.065642 1.070773 1.076843 1.079277 1.089846 1.092053 1.100028 1.104308 1.139391 1.145863 1.186483 1.188508 1.199601 1.206956 1.230139 1.241820 1.269700 1.278544 1.301901 1.317344 1.382382 1.395339 1.449936 1.462033 1.503278 1.519702 1.657980 1.742616 1.793614 1.803139 22.285970 22.371591 22.492637 22.505745 22.513442 22.545967 22.567191 22.572418 22.583484 22.608396 22.621533 22.636625 22.655265 22.674978 22.718226 22.727877 22.731452 22.777826 22.803877 31.310431 41.475693 41.550854 41.562098 41.563875</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">29.116727 29.116586 29.116035 29.116474 22.047302 15.956810 15.956836 15.959607 15.957044 15.958340 15.956071 15.954880 15.954159 15.954204 15.954593 15.957252 15.954585 15.954267 15.954205 15.954212 15.954576 15.954275 15.956335 15.957228 2.512282 2.525710 2.539598 2.836197 1.470832 1.544405 1.575652 1.573030 1.539410 1.599591 1.588687 1.670976 1.685819 1.711686 1.803319 1.456115 1.607068 1.482058 1.485653 1.577438 1.713668 1.744170 1.339073 1.438261 1.683515 1.612741 2.059656 1.486062 1.045663 1.549526 1.508310 1.518434 1.159255 1.307876 1.244100 1.141848 1.287752 1.236253 1.240106 1.272230 1.397192 1.367589 1.188688 1.331232 1.161018 1.265421 1.130946 1.400609 1.294727 1.371814 1.281783 1.397484 1.466692 2.006422 1.938546 1.628864 1.605464 2.403592 2.357268 1.298356 2.389711 1.158636 1.726669 1.708236 2.791763 1.378306 1.453748 1.561974 1.658610 1.943025 2.027884 2.619171 1.287403 1.197850 1.149016 1.512193 1.284778 1.224612 1.517417 1.242598 1.249646 1.389959 1.366344 1.720691 1.288525 1.541968 1.332463 1.564087 1.219636 1.276225 1.272957 1.331725 1.463296 1.322051 1.193720 1.368552 1.605742 1.098973 1.563397 1.425209 1.480635 1.759083 1.407226 1.638768 1.727903 1.736511 1.074262 1.650140 1.152882 1.422095 1.703347 1.483224 1.719726 1.385138 1.488043 1.659626 1.514144 1.339288 1.714743 1.507496 1.736599 1.478821 1.870098 1.573352 1.670298 1.722914 1.622961 1.692051 1.577126 1.746994 1.473595 1.605815 1.663512 2.229851 1.569492 1.816865 1.964837 1.945748 1.910789 2.218309 1.986807 1.884472 2.078729 1.772096 2.174785 2.225402 1.917741 1.577311 2.066690 2.190279 2.211166 1.851167 2.189116 1.859781 2.058163 2.070021 2.072667 1.961087 2.117101 2.179841 2.144913 2.207586 2.099130 1.971496 2.310148 2.362252 2.408574 2.462530 2.594407 3.056233 2.818993 2.141123 2.225598 2.345874 2.099615 2.391303 2.256674 2.355869 2.261973 2.306276 2.314548 2.447652 2.443415 2.735779 2.407906 2.771654 2.478836 2.463318 2.432047 2.980431 2.905987 2.943127 2.802901 2.775310 2.820789 2.865139 2.886156 2.813836 2.728134 2.904085 2.925310 2.996510 2.892281 2.956912 2.519623 2.979532 2.787911 2.716083 2.710725 2.685484 2.711712 2.711086 2.721752 2.702301 2.827749 2.664284 2.892024 2.899449 2.767240 2.696201 2.832247 2.810656 2.778151 2.803064 2.780218 3.029685 2.743956 2.848047 2.917146 3.038665 3.155924 3.016105 3.101770 3.190615 4.874652 5.246363 5.373289 5.373701 57.410129 57.405423 57.405276 57.416660 57.390974 57.408568 57.405090 57.408386 57.407983 57.400635 57.383203 57.398796 57.382715 57.395341 57.390257 57.399152 57.399216 57.383467 57.386675 80.069127 105.848332 105.839621 105.841467 105.841518</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.086647174574D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7009.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-23T12:13:26.000+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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O N C C 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="47">-0.179742 -0.201019 -0.251755 -0.256263 0.124670 -0.457079 -0.109922 -0.383311 0.508752 0.507654 -0.716123 -0.396319 -0.412657 -0.373416 -0.418024 -0.432652 -0.389625 -0.396553 -0.377023 0.338278 0.327825 -0.245734 -0.540571 -0.696254 0.247239 0.243665 0.240904 0.232591 0.215416 0.226162 0.237033 0.239247 0.243011 0.246939 0.258741 0.251183 0.256106 0.243073 0.256868 0.209665 0.210033 0.221598 0.223241 0.244551 0.209031 0.235414 0.235153</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-9.96973 -9.96340 -9.96251 -9.96211 -9.94959 -9.93046 -9.92031 -9.91629 -9.91443 -9.91213 -9.91156 -9.91109 -9.90890 -9.90616 -9.90560 -9.90335 -9.89965 -9.89877 -9.89242 -1.10423 -0.97061 -0.96582 -0.95073 -0.79860 -0.77672 -0.76533 -0.71924 -0.70306 -0.68574 -0.67912 -0.67272 -0.67091 -0.63741 -0.60927 -0.58496 -0.57738 -0.55455 -0.55252 -0.53209 -0.52434 -0.51061 -0.49000 -0.47864 -0.47373 -0.46631 -0.44119 -0.43727 -0.43533 -0.42822 -0.42358 -0.41507 -0.41099 -0.40623 -0.39682 -0.38913 -0.38623 -0.38288 -0.37635 -0.36806 -0.36221 -0.35815 -0.35555 -0.34848 -0.33873 -0.33649 -0.32603 -0.32321 -0.32187 -0.31542 -0.30927 -0.30575 -0.30434 -0.28378 -0.27720 -0.27564 -0.26976 -0.26500 -0.24406 -0.23508 -0.23334 -0.22527 -0.19902 -0.18749</array>
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                        id="a26"
                        x3="-0.56407283"
                        y3="-2.03457798"
                        z3="-1.30213995"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.33751439"
                        y3="-3.08809926"
                        z3="0.07515245"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.11737511"
                        y3="-3.70152098"
                        z3="1.21477578"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.2651834"
                        y3="-4.45814075"
                        z3="-1.80396943"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.8184644"
                        y3="-5.48491696"
                        z3="-0.45105571"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.91553574"
                        y3="-5.11577073"
                        z3="-0.6374752"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.27042068"
                        y3="-0.84568008"
                        z3="-1.64276023"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.17418335"
                        y3="0.09333875"
                        z3="2.59844854"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.55824002"
                        y3="0.86660298"
                        z3="-1.45343067"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.61857429"
                        y3="-0.3973421"
                        z3="2.15385106"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.53247223"
                        y3="0.11415711"
                        z3="-1.82095312"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.48074699"
                        y3="1.06696073"
                        z3="2.41981829"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.31040404"
                        y3="2.55852597"
                        z3="-1.88122934"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.38077443"
                        y3="1.34501087"
                        z3="1.74351409"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.83665504"
                        y3="0.24297305"
                        z3="-1.33308063"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.11716403"
                        y3="1.85353116"
                        z3="-1.70344162"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.57750078"
                        y3="4.50809993"
                        z3="-1.39782924"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.53969657"
                        y3="3.28967424"
                        z3="-2.32807357"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.37870279"
                        y3="4.50410941"
                        z3="-1.28998518"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.64465558"
                        y3="2.00490543"
                        z3="-1.56459786"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.87778894"
                        y3="2.96441668"
                        z3="-0.25907353"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.5912806"
                        y3="1.36614807"
                        z3="0.10937881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H23NO4/c1-4-18(20(21)22)19(14-6-10-16(23-3)11-7-14)15-8-12-17(13-9-15)24-5-2/h6-13,18-19H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,23,8,22,14,15,12,13,18,19,16,17,10,9,21,20,7,6,5,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:47O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s9;s10;s10;s12;s13;s14;s15;s3s16s17;s4s18s19;s3;s4;s22;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;s24;s24;s24;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190354</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Oct-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H23NO4)]</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="-2.81554"
                        y3="-2.82781"
                        z3="-1.09084"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.46381"
                        y3="-3.0185"
                        z3="1.15225"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.94021"
                        y3="1.23074"
                        z3="0.3170"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.5068"
                        y3="2.99418"
                        z3="-0.21558"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.07918"
                        y3="-2.73105"
                        z3="-0.04299"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.39439"
                        y3="-0.98581"
                        z3="0.6468"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62414"
                        y3="-2.26526"
                        z3="-0.22482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.29658"
                        y3="-3.44896"
                        z3="0.15229"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.03602"
                        y3="-0.45394"
                        z3="0.49407"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.45641"
                        y3="0.09506"
                        z3="0.37578"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.10118"
                        y3="-4.69493"
                        z3="-0.73631"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.73074"
                        y3="-0.42773"
                        z3="-0.73923"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.68988"
                        y3="0.09428"
                        z3="1.63061"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.39815"
                        y3="0.94405"
                        z3="-0.75411"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.54525"
                        y3="0.25354"
                        z3="1.27501"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.03021"
                        y3="0.11892"
                        z3="-0.84919"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.97944"
                        y3="0.64575"
                        z3="1.54311"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.39065"
                        y3="1.91949"
                        z3="-0.99656"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.54007"
                        y3="1.2223"
                        z3="1.0542"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.65877"
                        y3="0.66195"
                        z3="0.29857"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.4675"
                        y3="2.05947"
                        z3="-0.0861"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.69417"
                        y3="1.27555"
                        z3="-0.95207"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.4841"
                        y3="3.87169"
                        z3="-1.38738"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.03211"
                        y3="1.9431"
                        z3="-0.64675"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.52242"
                        y3="-1.31529"
                        z3="1.69638"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.56407"
                        y3="-2.03458"
                        z3="-1.30214"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.33751"
                        y3="-3.0881"
                        z3="0.07515"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.11738"
                        y3="-3.70152"
                        z3="1.21478"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.26518"
                        y3="-4.45814"
                        z3="-1.80397"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.81846"
                        y3="-5.48492"
                        z3="-0.45106"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.91554"
                        y3="-5.11577"
                        z3="-0.63748"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.27042"
                        y3="-0.84568"
                        z3="-1.64276"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.17418"
                        y3="0.09334"
                        z3="2.59845"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.55824"
                        y3="0.8666"
                        z3="-1.45343"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.61857"
                        y3="-0.39734"
                        z3="2.15385"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.53247"
                        y3="0.11416"
                        z3="-1.82095"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.48075"
                        y3="1.06696"
                        z3="2.41982"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.3104"
                        y3="2.55853"
                        z3="-1.88123"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.38077"
                        y3="1.34501"
                        z3="1.74351"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.83666"
                        y3="0.24297"
                        z3="-1.33308"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.11716"
                        y3="1.85353"
                        z3="-1.70344"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.5775"
                        y3="4.5081"
                        z3="-1.39783"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.5397"
                        y3="3.28967"
                        z3="-2.32807"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.3787"
                        y3="4.50411"
                        z3="-1.28999"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.64466"
                        y3="2.0049"
                        z3="-1.5646"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.87779"
                        y3="2.96442"
                        z3="-0.25907"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.59128"
                        y3="1.36615"
                        z3="0.10938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C 19 H 23 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</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/C19H23NO4/c1-4-18(20(21)22)19(14-6-10-16(23-3)11-7-14)15-8-12-17(13-9-15)24-5-2/h6-13,18-19H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,23,8,22,14,15,12,13,18,19,16,17,10,9,21,20,7,6,5,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:47O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s9;s10;s10;s12;s13;s14;s15;s3s16s17;s4s18s19;s3;s4;s22;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;s24;s24;s24;/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-2513.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=000190354-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">000190354</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 14 12 12 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="47">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="47">0 0 0 0 2 0 0 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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000273 0.000063 0.105888 0.025103</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.414826e-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">2004.9179064047</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-2.815541"
                                 y3="-2.827813"
                                 z3="-1.090839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.463809"
                                 y3="-3.018504"
                                 z3="1.152251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.940213"
                                 y3="1.230736"
                                 z3="0.316997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.506795"
                                 y3="2.994181"
                                 z3="-0.215575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.079183"
                                 y3="-2.731047"
                                 z3="-0.042992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.394393"
                                 y3="-0.985811"
                                 z3="0.6468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.624141"
                                 y3="-2.265259"
                                 z3="-0.224818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.296576"
                                 y3="-3.448956"
                                 z3="0.152292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.036017"
                                 y3="-0.453939"
                                 z3="0.494073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.456413"
                                 y3="0.095059"
                                 z3="0.375784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.101179"
                                 y3="-4.694925"
                                 z3="-0.736311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.730736"
                                 y3="-0.427728"
                                 z3="-0.739234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.689879"
                                 y3="0.09428"
                                 z3="1.630609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.398151"
                                 y3="0.944053"
                                 z3="-0.754105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.545245"
                                 y3="0.253536"
                                 z3="1.275013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.030208"
                                 y3="0.118915"
                                 z3="-0.849188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.979437"
                                 y3="0.645753"
                                 z3="1.543107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.390646"
                                 y3="1.919493"
                                 z3="-0.99656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.540067"
                                 y3="1.222302"
                                 z3="1.054198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.658765"
                                 y3="0.661954"
                                 z3="0.298567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.467496"
                                 y3="2.059474"
                                 z3="-0.0861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.694169"
                                 y3="1.275546"
                                 z3="-0.952066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.484098"
                                 y3="3.871688"
                                 z3="-1.387376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.032112"
                                 y3="1.943099"
                                 z3="-0.646754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.522415"
                                 y3="-1.31529"
                                 z3="1.696383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.564073"
                                 y3="-2.034578"
                                 z3="-1.30214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.337514"
                                 y3="-3.088099"
                                 z3="0.075152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.117375"
                                 y3="-3.701521"
                                 z3="1.214776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.265183"
                                 y3="-4.458141"
                                 z3="-1.803969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.818464"
                                 y3="-5.484917"
                                 z3="-0.451056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.915536"
                                 y3="-5.115771"
                                 z3="-0.637475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.270421"
                                 y3="-0.84568"
                                 z3="-1.64276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.174183"
                                 y3="0.093339"
                                 z3="2.598449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.55824"
                                 y3="0.866603"
                                 z3="-1.453431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.618574"
                                 y3="-0.397342"
                                 z3="2.153851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.532472"
                                 y3="0.114157"
                                 z3="-1.820953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.480747"
                                 y3="1.066961"
                                 z3="2.419818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.310404"
                                 y3="2.558526"
                                 z3="-1.881229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.380774"
                                 y3="1.345011"
                                 z3="1.743514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.836655"
                                 y3="0.242973"
                                 z3="-1.333081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.117164"
                                 y3="1.853531"
                                 z3="-1.703442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.577501"
                                 y3="4.5081"
                                 z3="-1.397829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.539697"
                                 y3="3.289674"
                                 z3="-2.328074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.378703"
                                 y3="4.504109"
                                 z3="-1.289985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.644656"
                                 y3="2.004905"
                                 z3="-1.564598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.877789"
                                 y3="2.964417"
                                 z3="-0.259074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.591281"
                                 y3="1.366148"
                                 z3="0.109379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO4/c1-4-18(20(21)22)19(14-6-10-16(23-3)11-7-14)15-8-12-17(13-9-15)24-5-2/h6-13,18-19H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,23,8,22,14,15,12,13,18,19,16,17,10,9,21,20,7,6,5,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:47O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s9;s10;s10;s12;s13;s14;s15;s3s16s17;s4s18s19;s3;s4;s22;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.278493 0.000000 8.865977 8.577484 0.000000 6.125524 6.495931 9.624933 0.000000 1.284356 1.288089 8.068286 6.221039 0.000000 3.503472 2.944453 5.786179 5.787562 2.521940 0.000000 2.422539 2.418279 6.593753 6.537339 1.538560 1.565084 0.000000 3.408294 2.967311 6.594696 8.044981 2.489530 2.605582 1.546309 0.000000 4.793926 4.388505 4.255847 6.566270 3.895912 1.533716 2.560041 3.103822 0.000000 3.541383 3.363335 6.496926 4.249640 2.924054 1.539356 2.573811 3.960172 2.554917 0.000000 3.481243 3.599475 7.722640 8.979251 3.015209 3.989501 2.586695 1.542801 4.513727 5.158177 0.000000 5.152928 5.280534 3.763890 7.133756 4.506164 2.597830 3.030939 3.461135 1.415757 3.416795 4.567760 0.000000 6.020275 5.212617 3.685347 7.086366 4.998924 2.545322 3.790082 4.084267 1.421194 3.387291 5.573398 2.426998 0.000000 4.043434 4.524564 6.434618 3.762540 3.804714 2.587362 3.343489 4.795016 3.072052 1.414509 5.834928 3.416422 3.993107 0.000000 3.894230 3.275355 7.609520 3.685196 3.295768 2.560624 3.504920 4.800510 3.733072 1.421015 5.961229 4.775492 4.253009 2.431041 0.000000 6.550907 6.635765 2.498850 8.091664 5.905769 3.896959 4.407765 4.604933 2.471702 4.650902 5.636045 1.414049 2.818950 4.505581 5.967917 0.000000 7.251559 6.573315 2.385413 8.040631 6.285549 3.853323 4.958359 5.089082 2.467119 4.619813 6.480969 2.814373 1.405254 4.952721 5.545072 2.450145 0.000000 4.767215 5.385773 7.479392 2.498595 4.757502 3.889274 4.607415 6.112386 4.426871 2.466714 7.073008 4.749890 5.184988 1.412556 2.821233 5.713970 6.075369 0.000000 4.639995 4.376343 8.512267 2.384626 4.355109 3.864842 4.722456 6.111785 4.905514 2.464252 7.174829 5.806924 5.381173 2.816946 1.406036 6.928842 6.563183 2.452112 0.000000 7.485022 7.194474 1.402128 8.507643 6.674816 4.389133 5.214000 5.312748 2.856965 5.147075 6.513336 2.445758 2.443993 5.173016 6.293647 1.416798 1.417966 6.313013 7.260038 0.000000 5.031910 5.322289 8.458065 1.403775 4.987821 4.388037 5.177569 6.675917 5.189940 2.848985 7.666820 5.799515 5.779930 2.443887 2.442251 6.824092 6.798225 1.417088 1.416476 7.272182 0.000000 9.448385 9.456195 1.476814 10.370911 8.792281 6.688849 7.279233 7.257723 5.175018 7.368009 8.183802 4.319171 4.909169 7.102822 8.596065 2.906040 3.740628 8.110541 9.449817 2.466465 9.235829 0.000000 6.910523 7.616168 9.934644 1.464121 7.154516 6.667747 7.342542 8.877908 7.261031 5.151557 9.738352 7.584802 7.841877 4.300599 4.892698 8.416516 8.642843 2.889004 3.724476 8.913530 2.451717 10.513162 0.000000 10.951488 10.863997 2.410875 11.594700 10.258063 8.087322 8.746800 8.664882 6.557472 8.747336 9.597355 5.808094 6.094585 8.489932 9.913303 4.402711 4.785684 9.429278 10.732369 3.730206 10.515210 1.526084 11.700046 0.000000 3.913408 2.639323 6.182658 6.172715 2.730077 1.107506 2.145647 2.758169 2.148531 2.146024 4.210558 3.434630 2.624016 3.446221 2.594342 4.599783 4.016485 4.605003 3.994746 4.831734 4.820765 7.236894 7.218673 8.554430 0.000000 2.396451 3.255940 6.601594 6.481828 2.089517 2.219701 1.103379 2.203759 2.878383 2.854304 2.800030 2.857443 4.267710 3.141380 3.975201 4.214446 5.275990 4.366283 5.001613 5.259839 5.164289 7.088375 7.089276 8.599620 3.083869 0.000000 4.321475 3.951587 5.629411 8.440059 3.437334 2.783145 2.148287 1.104409 2.684249 4.246046 2.183778 2.809879 3.559655 4.942649 5.261369 3.742266 4.335026 6.334329 6.582468 4.415996 7.043552 6.251161 9.190690 7.632991 3.038187 2.573494 0.000000 3.831608 2.670755 6.956503 8.262038 2.710843 2.821273 2.164515 1.106695 3.451102 4.194608 2.189487 4.139905 4.129624 5.268270 4.768191 5.228793 5.215169 6.540334 6.135691 5.693926 6.908881 7.782482 9.235705 9.118148 2.517017 3.094824 1.778699 0.000000 3.557722 4.273077 7.662749 8.990655 3.402932 4.300975 2.844881 2.201453 4.680685 5.333558 1.105829 4.418793 5.877978 5.749139 6.291147 5.431980 6.679807 6.955541 7.410565 6.492490 7.704756 7.941964 9.597670 9.386498 4.769726 2.610202 2.560860 3.115629 0.000000 4.547034 4.407619 7.916989 10.015435 4.018292 4.787302 3.535320 2.186672 5.123606 6.082340 1.104516 5.146887 6.018316 6.807120 6.871950 6.037653 6.799383 8.088340 8.139372 6.812728 8.684497 8.350292 10.795365 9.686235 4.878036 3.813213 2.508195 2.539099 1.786271 0.000000 3.008373 3.162087 8.687863 8.879553 2.719263 4.356320 2.894929 2.207084 5.178961 5.335915 1.104803 5.384316 6.251162 6.080130 5.928155 6.558632 7.288409 7.197210 7.065486 7.428493 7.635487 9.199788 9.699041 10.629809 4.477175 3.171602 3.113764 2.549086 1.785296 1.782632 0.000000 4.574774 5.145651 4.649680 7.082204 4.163378 2.834312 2.759552 3.308721 2.185054 3.520672 4.123768 1.096783 3.431387 3.333786 4.927574 2.158020 3.910864 4.633268 5.889900 3.427229 5.771565 4.954413 7.445352 6.478148 3.818988 2.212435 2.825627 4.201292 3.753181 4.811127 4.901294 0.000000 6.169430 5.001004 4.547711 6.971881 5.053589 2.726523 4.094849 4.393374 2.178761 3.443875 5.932911 3.423652 1.096657 4.310480 3.951113 3.915569 2.162834 5.382094 5.087575 3.433064 5.711189 5.868053 7.885358 6.947538 2.382520 4.771180 4.063896 4.175207 6.397151 6.367335 6.478654 4.344982 0.000000 4.344605 5.051220 5.787918 4.652952 4.152793 2.805219 3.364876 4.683279 2.842228 2.178996 5.646210 2.724845 3.893819 1.095676 3.430517 3.714984 4.641462 2.162180 3.912291 4.571051 3.428747 6.285795 4.944417 7.708632 3.831875 2.905129 4.644364 5.333249 5.399426 6.575856 6.048326 2.512322 4.474032 0.000000 4.058817 2.810275 7.947322 4.547745 3.250114 2.750360 3.622836 4.670834 4.014237 2.180504 5.849728 5.223731 4.367865 3.427095 1.096073 6.418216 5.727022 3.917239 2.163708 6.630925 3.431325 9.030336 5.851930 10.317790 2.333621 4.341128 5.216493 4.391455 6.361641 6.669497 5.740680 5.453397 3.850122 4.342236 0.000000 7.034595 7.389783 2.792725 8.689165 6.538119 4.766550 5.048435 5.201970 3.451719 5.451146 6.006454 2.170255 3.912649 5.112527 6.822249 1.093901 3.450412 6.246774 7.714615 2.192806 7.469506 2.603214 8.864109 4.119618 5.554915 4.654880 4.320590 5.952977 5.619731 6.371192 6.966889 2.463720 5.009299 4.175545 7.341394 0.000000 8.193731 7.323626 2.564901 8.629038 7.169597 4.730135 5.911674 5.972782 3.463861 5.431226 7.387961 3.908483 2.185444 5.821730 6.187473 3.433391 1.094235 6.846291 7.154081 2.166893 7.452703 4.038855 9.262828 4.773225 4.714211 6.311346 5.230242 5.958424 7.662048 7.632613 8.179274 5.004825 2.509997 5.599609 6.278267 4.346798 0.000000 5.467406 6.350496 7.691987 2.790758 5.604655 4.756506 5.371786 6.857215 5.090731 3.448489 7.729109 5.152929 5.865814 2.170055 3.915353 5.961455 6.585377 1.094277 3.451709 6.631702 2.193263 8.159814 2.587128 9.443796 5.568003 4.947890 7.001365 7.393750 7.474840 8.748268 7.898570 4.946493 6.187650 2.472993 5.011387 6.333859 7.366220 0.000000 5.281664 4.802563 9.430207 2.563917 5.010307 4.746235 5.569620 6.884164 5.842854 3.461929 7.919486 6.830607 6.199186 3.910870 2.186316 7.946576 7.396069 3.434916 1.094076 8.196867 2.166107 10.429547 4.024580 11.675832 4.686828 5.938420 7.425275 6.780884 8.236876 8.859804 7.708352 6.942765 5.758050 5.006106 2.511876 8.765836 7.895455 4.347161 0.000000 9.184166 9.258067 2.121801 10.761270 8.553924 6.652503 7.018644 6.821228 5.183657 7.492058 7.591749 4.202507 5.099149 7.291718 8.778298 2.850559 4.074111 8.403121 9.725282 2.753366 9.561478 1.109812 10.940222 2.188742 7.214126 6.793932 5.772472 7.400052 7.305033 7.666090 8.648242 4.704419 6.100653 6.426358 9.168402 2.358786 4.507051 8.487451 10.727338 0.000000 9.231364 9.453193 2.121641 9.804867 8.692690 6.630442 7.218957 7.402580 5.177765 7.115288 8.305283 4.195442 5.094815 6.646632 8.375183 2.845001 4.070465 7.541303 9.107726 2.748604 8.738112 1.109760 9.816165 2.188981 7.307878 6.896005 6.470615 8.023247 7.961723 8.596517 9.279058 4.699665 6.095215 5.765999 8.932345 2.355946 4.505311 7.463069 10.116863 1.802424 0.000000 7.381764 8.024524 9.286183 2.133838 7.515703 6.670513 7.481757 8.984770 7.034605 5.207653 9.933074 7.278291 7.509896 4.226864 5.129420 7.951589 8.158447 2.875853 4.100037 8.368641 2.780019 9.829139 1.107722 10.941080 7.267707 7.203925 9.166749 9.374203 9.763434 10.958160 10.014144 7.226707 7.618324 4.730701 6.131666 8.368840 8.731250 2.374879 4.529726 10.335465 9.096007 0.000000 6.475115 7.497672 10.055064 2.133319 6.893824 6.656815 7.114249 8.657418 7.284761 5.198370 9.371513 7.460685 8.042968 4.224764 5.116464 8.339321 8.860798 2.875543 4.088160 9.001052 2.772987 10.520557 1.107585 11.770593 7.317138 6.723525 8.999616 9.116848 9.131823 10.451150 9.308285 7.164376 8.193632 4.742180 6.113301 8.689131 9.581777 2.388304 4.514953 10.860068 9.783028 1.809900 0.000000 7.769591 8.429165 10.944286 2.048039 8.049180 7.663792 8.340551 9.876244 8.301430 6.131792 10.721842 8.670090 8.828438 5.367118 5.716211 9.493893 9.631813 3.961669 4.432385 9.947938 3.328407 11.538904 1.099891 12.688611 8.146615 8.120052 10.228040 10.188870 10.603752 11.785131 10.624863 8.541402 8.804267 6.041111 6.595646 9.947997 10.201298 3.680940 4.491979 11.997641 10.833270 1.804432 1.804553 0.000000 11.532360 11.610210 3.384339 12.266063 10.922343 8.857820 9.402251 9.310563 7.345621 9.499582 10.123133 6.447742 7.022763 9.140824 10.722162 5.036060 5.767963 10.051729 11.513843 4.600242 11.210212 2.170613 12.272855 1.105200 9.399933 9.152570 8.270883 9.846227 9.812486 10.194818 11.173203 6.983038 7.927929 8.282246 11.177278 4.533288 5.838959 9.975468 12.489597 2.535128 2.535825 11.499157 12.275666 13.263835 0.000000 11.322650 11.182694 2.663026 11.384706 10.616607 8.325235 9.144924 9.198529 6.810190 8.837148 10.237955 6.182989 6.222781 8.533353 9.924508 4.821721 4.880697 9.356262 10.643842 3.996801 10.386230 2.175656 11.453763 1.103269 8.769420 9.025478 8.212144 9.607818 10.060200 10.399208 11.232477 6.919104 6.995688 7.818046 10.358791 4.664182 4.724055 9.339113 11.549376 3.105432 2.533785 10.629808 11.607995 12.395766 1.792524 0.000000 11.284138 11.018965 2.662631 12.211451 10.503718 8.342153 8.988435 8.740697 6.814117 9.140427 9.672302 6.187416 6.225619 9.040667 10.263809 4.824710 4.882996 10.058238 11.172300 3.999545 11.082214 2.175755 12.423075 1.103304 8.691418 8.948023 7.677961 9.097387 9.552746 9.649986 10.720961 6.922098 6.999618 8.313039 10.560819 4.665575 4.724842 10.169939 12.083085 2.533954 3.105659 11.699796 12.522051 13.417358 1.792501 1.788657 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H23NO4</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="2.936329"
                                 y3="2.5763"
                                 z3="-1.248312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.598025"
                                 y3="2.938131"
                                 z3="0.975685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.92928"
                                 y3="-1.141768"
                                 z3="0.458646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.460554"
                                 y3="-3.214589"
                                 z3="0.041797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.201084"
                                 y3="2.576778"
                                 z3="-0.195228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.468638"
                                 y3="0.935748"
                                 z3="0.620754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.732493"
                                 y3="2.141881"
                                 z3="-0.341073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.152104"
                                 y3="3.376076"
                                 z3="-0.048975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.977153"
                                 y3="0.436339"
                                 z3="0.50866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.497834"
                                 y3="-0.19243"
                                 z3="0.426877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.076383"
                                 y3="4.548614"
                                 z3="-1.025285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.676588"
                                 y3="0.341776"
                                 z3="-0.718621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.642761"
                                 y3="-0.009302"
                                 z3="1.682612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.411011"
                                 y3="-1.118467"
                                 z3="-0.63884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.584689"
                                 y3="-0.317569"
                                 z3="1.333722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.991779"
                                 y3="-0.173111"
                                 z3="-0.787165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.948106"
                                 y3="-0.527679"
                                 z3="1.636795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.373876"
                                 y3="-2.137444"
                                 z3="-0.811731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.550149"
                                 y3="-1.328402"
                                 z3="1.18193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.631903"
                                 y3="-0.613521"
                                 z3="0.39757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.449331"
                                 y3="-2.242984"
                                 z3="0.104999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.68859"
                                 y3="-1.255714"
                                 z3="-0.802878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.408307"
                                 y3="-4.17311"
                                 z3="-1.063717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.044321"
                                 y3="-1.860136"
                                 z3="-0.448474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.609805"
                                 y3="1.336019"
                                 z3="1.643703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.662029"
                                 y3="1.836124"
                                 z3="-1.398897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.203356"
                                 y3="3.041211"
                                 z3="-0.098521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.038028"
                                 y3="3.699097"
                                 z3="0.992314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.098117"
                                 y3="4.240509"
                                 z3="-2.072891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.616636"
                                 y3="5.377732"
                                 z3="-0.796715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.105242"
                                 y3="4.945556"
                                 z3="-0.958388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.207429"
                                 y3="0.679975"
                                 z3="-1.650524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.123923"
                                 y3="0.0462"
                                 z3="2.647176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.571302"
                                 y3="-1.067006"
                                 z3="-1.340799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.679945"
                                 y3="0.392443"
                                 z3="2.163291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.497039"
                                 y3="-0.223607"
                                 z3="-1.756073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.458429"
                                 y3="-0.869855"
                                 z3="2.542244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.272034"
                                 y3="-2.835864"
                                 z3="-1.64796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.389302"
                                 y3="-1.425729"
                                 z3="1.877165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.802298"
                                 y3="-0.249513"
                                 z3="-1.257094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.131232"
                                 y3="-1.902907"
                                 z3="-1.511441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.483554"
                                 y3="-4.781828"
                                 z3="-1.02708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.477566"
                                 y3="-3.662179"
                                 z3="-2.04397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.284471"
                                 y3="-4.822783"
                                 z3="-0.922224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.661564"
                                 y3="-1.969888"
                                 z3="-1.358658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.918431"
                                 y3="-2.854982"
                                 z3="0.011562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.583865"
                                 y3="-1.214154"
                                 z3="0.264884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO4/c1-4-18(20(21)22)19(14-6-10-16(23-3)11-7-14)15-8-12-17(13-9-15)24-5-2/h6-13,18-19H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,23,8,22,14,15,12,13,18,19,16,17,10,9,21,20,7,6,5,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:47O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s9;s10;s10;s12;s13;s14;s15;s3s16s17;s4s18s19;s3;s4;s22;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2690241 0.1324418 0.0984285</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= 18145 NPrTT= 92379 LenC2= 15020 LenP2D= 46305.</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= 286 RedAO= T EigKep= 5.49D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 272 272 272 273 273 MxSgAt= 47 MxSgA2= 47.</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">-1091.44564629605</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.33123759399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.114408702060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.80199071651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.470753122525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.92896332161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126972605096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93210212575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003138804138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.94119917939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009097053645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96308273429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021883554894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96444820698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001365472691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96455715866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108951680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96457110260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013943938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96480123194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230129347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96480545780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004225858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96480323941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002218390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96480729790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004058487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96480739588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96480741931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96480742306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96480742346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.96480742344</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">-1091.96480742</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.086647092392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.556149580740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.372619774520e+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=      267940 IEndB=      267940 NGot=   402653184 MDV=   402483967</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402483967 LenY=   402401730</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652424 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.61D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 5.07D+02 8.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 9.06D-01 9.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.86D-04 1.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 4.46D-08 1.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.44D-12 3.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.85D-15 6.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 667 with 144 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 232.77 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">294.320 -6.023 209.525 10.023 11.130 194.466</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">467.975 -4.398 326.289 27.305 41.564 467.743</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">PT7814S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-23T12:46:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.79811 -18.79708 -18.79448 -18.79028 -14.19763 -9.96973 -9.96340 -9.96251 -9.96212 -9.94959 -9.93046 -9.92031 -9.91629 -9.91443 -9.91214 -9.91157 -9.91109 -9.90890 -9.90617 -9.90561 -9.90336 -9.89966 -9.89877 -9.89242 -1.10423 -0.97062 -0.96582 -0.95073 -0.79860 -0.77673 -0.76533 -0.71924 -0.70306 -0.68574 -0.67912 -0.67272 -0.67091 -0.63742 -0.60927 -0.58496 -0.57739 -0.55455 -0.55252 -0.53209 -0.52434 -0.51061 -0.49000 -0.47865 -0.47374 -0.46631 -0.44119 -0.43727 -0.43533 -0.42822 -0.42358 -0.41507 -0.41099 -0.40623 -0.39682 -0.38913 -0.38623 -0.38288 -0.37635 -0.36806 -0.36221 -0.35816 -0.35555 -0.34848 -0.33874 -0.33649 -0.32603 -0.32321 -0.32187 -0.31542 -0.30927 -0.30575 -0.30434 -0.28378 -0.27721 -0.27564 -0.26976 -0.26500 -0.24407 -0.23509 -0.23334 -0.22527 -0.19903 -0.18749</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.11981 -0.04851 -0.03802 -0.03575 -0.02152 0.04463 0.04832 0.05486 0.07010 0.08213 0.08267 0.08726 0.08834 0.09009 0.09382 0.09849 0.10954 0.11122 0.12130 0.13298 0.14053 0.14561 0.14766 0.15116 0.15369 0.15629 0.15834 0.15865 0.16205 0.16479 0.16943 0.17064 0.17385 0.17816 0.18288 0.18337 0.18754 0.19416 0.19631 0.20240 0.20471 0.21221 0.21533 0.22477 0.23267 0.24167 0.25052 0.25365 0.25595 0.26387 0.26583 0.26860 0.27565 0.28152 0.28906 0.29064 0.29620 0.29765 0.29962 0.30491 0.30667 0.31226 0.32259 0.32465 0.33187 0.33688 0.34535 0.34822 0.35618 0.35851 0.36453 0.37640 0.38006 0.38289 0.38486 0.39107 0.40342 0.40446 0.41083 0.41609 0.41944 0.42562 0.43263 0.44005 0.44417 0.45003 0.46361 0.46936 0.47021 0.48358 0.49041 0.49827 0.50408 0.50947 0.52199 0.53001 0.53870 0.55025 0.56932 0.57524 0.58522 0.60107 0.60606 0.61565 0.62108 0.62514 0.63478 0.64220 0.65739 0.66087 0.68088 0.70754 0.71957 0.72854 0.73238 0.73828 0.75718 0.76648 0.77645 0.79315 0.80051 0.81453 0.82292 0.83812 0.84865 0.86109 0.86514 0.88545 0.90550 0.91177 0.91485 0.93160 0.93509 0.95485 0.97806 0.98282 0.99815 1.01502 1.01782 1.03047 1.04715 1.05245 1.05617 1.06241 1.06564 1.07077 1.07684 1.07928 1.08984 1.09205 1.10002 1.10431 1.13938 1.14586 1.18646 1.18850 1.19959 1.20695 1.23015 1.24183 1.26970 1.27856 1.30189 1.31734 1.38238 1.39534 1.44994 1.46203 1.50329 1.51970 1.65798 1.74261 1.79361 1.80314 22.28596 22.37158 22.49264 22.50575 22.51345 22.54596 22.56718 22.57241 22.58347 22.60840 22.62154 22.63662 22.65526 22.67498 22.71823 22.72787 22.73144 22.77782 22.80387 31.31043 41.47569 41.55085 41.56210 41.56387</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O N C C 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="47">-0.196393 -0.224423 -0.264005 -0.263775 0.119764 -0.438199 -0.095219 -0.373028 0.507642 0.504813 -0.701152 -0.398520 -0.413206 -0.376826 -0.422687 -0.397437 -0.373369 -0.366926 -0.357386 0.329353 0.320744 -0.242228 -0.538190 -0.684752 0.243400 0.248679 0.235730 0.230057 0.214056 0.223449 0.235331 0.229819 0.237792 0.239385 0.249226 0.245218 0.250669 0.236657 0.250581 0.207262 0.207841 0.219291 0.221931 0.245376 0.207695 0.233145 0.232812</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N C C 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="24">-0.196393 -0.224423 -0.264005 -0.263775 0.119764 -0.194799 0.153459 0.092760 0.507642 0.504813 -0.028316 -0.168701 -0.175414 -0.137441 -0.173461 -0.152219 -0.122700 -0.130268 -0.106805 0.329353 0.320744 0.172876 0.148408 -0.011100</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.03025004e+00 -9.29790899e-01 -1.10694558e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.94320198e+02 -6.02274272e+00 2.09524515e+02 1.00226511e+01 1.11296311e+01 1.94465638e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2391 -1.9592 -0.0007 -0.0003 0.0003 9.1599 24.0067 31.9389 35.6988</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">23.7043 31.8795 35.5040 37.6339 41.8054 61.0888 64.9570 74.4498 91.8619 96.4527 117.6707 138.6338 152.9280 164.7357 176.7695 198.8906 207.4547 230.0132 244.1987 246.9100 250.1721 286.7262 296.3351 331.4437 346.7201 371.4323 413.4265 414.2846 420.1893 430.6798 457.7913 511.6432 523.3874 547.0011 551.6921 580.9492 629.6479 633.1298 642.1177 670.5533 715.5076 733.9763 754.2314 767.5786 769.4601 802.1561 806.4084 816.6647 831.2100 832.8073 839.8995 852.2319 866.5728 903.7689 913.6671 937.1544 942.2111 965.6650 966.7277 989.4217 1003.0594 1004.3492 1020.0484 1036.9654 1052.2817 1091.9729 1110.1539 1113.0087 1113.9647 1117.3012 1125.1065 1135.3030 1156.5104 1179.2823 1182.4126 1189.7886 1203.6075 1216.5177 1225.9293 1231.3456 1233.5841 1260.3538 1260.8266 1267.7650 1286.7594 1303.9192 1317.4508 1327.3586 1337.2151 1362.5811 1378.3193 1392.2989 1400.8692 1401.4413 1419.6559 1421.2783 1433.4399 1436.6792 1461.0954 1461.6340 1467.0227 1474.3291 1476.4915 1477.3109 1486.2164 1487.1578 1500.3033 1503.1381 1580.1502 1584.3947 1621.6474 1624.0323 2952.2844 2958.4030 2983.7912 2997.4612 3004.1177 3006.3848 3010.2075 3045.9525 3054.4854 3065.0692 3082.3894 3088.2870 3094.7968 3106.2785 3119.6110 3123.7187 3127.3343 3131.9813 3133.6865 3160.5258 3160.9129 3166.6663 3168.3013</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.3154 3.5246 5.5736 3.6868 5.0493 3.0726 6.4857 3.9347 3.8269 3.1211 1.8624 4.2044 5.1709 4.2775 3.4006 4.3378 1.6147 1.8295 2.0410 1.3567 2.0652 3.3596 3.3031 4.6256 4.5531 4.3054 2.9610 2.9811 4.0187 4.5845 4.3396 3.2048 3.2632 4.0560 3.2530 4.2997 6.9605 6.7416 4.4132 4.1850 3.8363 3.6193 4.5455 3.3207 2.6001 1.8891 1.4210 1.6393 1.7876 1.1466 2.2277 2.0824 2.4680 3.3292 1.8449 1.4707 1.3662 1.3642 1.3692 8.5431 2.9311 2.7574 4.0870 2.8122 2.0655 1.8838 1.7838 1.2710 1.7080 1.8908 1.4531 1.4374 1.3666 1.3043 1.5207 2.0266 1.8842 2.8079 2.2022 2.1065 2.2036 1.1804 1.7446 2.0054 1.2138 1.3489 1.4345 1.4558 1.4880 1.4760 3.1777 3.4711 1.2974 1.2105 3.4721 3.0069 2.7521 1.2431 1.0401 1.1210 1.0504 1.0849 1.0932 1.0515 1.0512 1.1567 2.2079 2.1989 6.9403 6.9005 6.3034 6.4314 1.0552 1.0330 1.0364 1.0362 1.0647 1.0796 1.1075 1.1038 1.0920 1.0933 1.0993 1.1005 1.0989 1.1013 1.0886 1.0992 1.0894 1.0880 1.0891 1.0938 1.0938 1.0953 1.0956</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0014 0.0021 0.0041 0.0031 0.0052 0.0068 0.0161 0.0128 0.0190 0.0171 0.0152 0.0476 0.0713 0.0684 0.0626 0.1011 0.0409 0.0570 0.0717 0.0487 0.0762 0.1627 0.1709 0.2994 0.3225 0.3500 0.2982 0.3015 0.4180 0.5010 0.5358 0.4943 0.5267 0.7150 0.5834 0.8550 1.6259 1.5922 1.0721 1.1087 1.1572 1.1488 1.5235 1.1527 0.9070 0.7162 0.5444 0.6442 0.7277 0.4685 0.9259 0.8911 1.0919 1.6022 0.9074 0.7610 0.7146 0.7495 0.7539 4.9275 1.7375 1.6388 2.5055 1.7817 1.3476 1.3235 1.2953 0.9277 1.2488 1.3907 1.0838 1.0915 1.0769 1.0687 1.2527 1.6903 1.6082 2.4483 1.9500 1.8818 1.9757 1.1047 1.6341 1.8990 1.1841 1.3513 1.4669 1.5112 1.5677 1.6146 3.5568 3.9645 1.5001 1.4007 4.1230 3.5788 3.3317 1.5117 1.3082 1.4110 1.3319 1.3894 1.4042 1.3521 1.3680 1.5073 2.9281 2.9271 10.2100 10.2061 9.7665 9.9942 5.4190 5.3266 5.4362 5.4855 5.6614 5.7494 5.9127 6.0340 6.0025 6.0514 6.1538 6.1842 6.2013 6.2610 6.2417 6.3191 6.2777 6.2882 6.3011 6.4375 6.4388 6.4714 6.4795</array>
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      </module>
   </module>
</module>
