<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000155217</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.2000"
                        y3="0.0154"
                        z3="0.0647"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.9197"
                        y3="-2.8423"
                        z3="-0.1571"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2500"
                        y3="-2.3385"
                        z3="1.3578"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.0877"
                        y3="1.6562"
                        z3="1.4133"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.6139"
                        y3="1.2032"
                        z3="-0.6008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5860"
                        y3="-0.1153"
                        z3="0.0645"/>
                  <atom elementType="C" id="a7" x3="1.9487" y3="2.0792" z3="0.3825"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.1382"
                        y3="-0.6359"
                        z3="-0.0989"/>
                  <atom elementType="C" id="a9" x3="2.9547" y3="0.1972" z3="1.5232"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5263"
                        y3="1.6500"
                        z3="1.7335"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4402"
                        y3="1.7800"
                        z3="0.2857"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.1078"
                        y3="0.3021"
                        z3="0.5546"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9669"
                        y3="1.6448"
                        z3="-0.9291"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.0287"
                        y3="-2.0217"
                        z3="0.4688"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.6161"
                        y3="0.7375"
                        z3="-1.9283"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.2062"
                        y3="0.7702"
                        z3="0.5812"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.7551"
                        y3="0.0719"
                        z3="-1.7048"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.9224"
                        y3="-4.2019"
                        z3="0.2899"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.5110"
                        y3="0.3741"
                        z3="-0.0064"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.5033"
                        y3="1.3246"
                        z3="-0.1319"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.6900"
                        y3="-0.9331"
                        z3="-0.4106"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.7281"
                        y3="0.9517"
                        z3="-0.6857"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.9147"
                        y3="-1.3060"
                        z3="-0.9643"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.9338"
                        y3="-0.3636"
                        z3="-1.1019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.2861"
                        y3="-0.8376"
                        z3="-0.3659"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.1143"
                        y3="3.1441"
                        z3="0.1834"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.8913"
                        y3="-0.7276"
                        z3="-1.1670"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.4755"
                        y3="-0.4733"
                        z3="2.2432"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.0381"
                        y3="0.1124"
                        z3="1.6715"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8065"
                        y3="1.7477"
                        z3="2.5527"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.4025"
                        y3="2.2564"
                        z3="1.9919"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.0553"
                        y3="2.4451"
                        z3="0.9988"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.0719"
                        y3="2.0702"
                        z3="-0.7081"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.0985"
                        y3="0.1372"
                        z3="1.6409"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.9109"
                        y3="2.6398"
                        z3="-1.3887"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.6026"
                        y3="1.7534"
                        z3="-0.0419"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.1312"
                        y3="0.6252"
                        z3="-2.8951"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.2818"
                        y3="0.1498"
                        z3="-0.7602"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.1770"
                        y3="-0.5677"
                        z3="-2.4723"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.6733"
                        y3="-4.7479"
                        z3="-0.2873"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.1897"
                        y3="-4.2510"
                        z3="1.3497"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.9440"
                        y3="-4.6597"
                        z3="0.1158"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.3538"
                        y3="2.3524"
                        z3="0.1851"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.9180"
                        y3="-1.6891"
                        z3="-0.3022"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.5214"
                        y3="1.6857"
                        z3="-0.7936"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.0762"
                        y3="-2.3308"
                        z3="-1.2856"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.8876"
                        y3="-0.6541"
                        z3="-1.5326"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" 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/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h3-8,14-17H,1,9-12H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,24,22,23,20,21,10,9,13,11,19,7,6,12,8,16,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,18.3,19.3,21.1,22.1/rA:47OOO1O1NCCCCCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s13;s1s4;s15;s2;s16;s19;s19;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s17;s17;s18;s18;s18;s20;s21;s22;s23;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-17426.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=000155217.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000155217</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="49">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 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">12 16 14 18 14 16 6 7 13 8 9 25 10 11 26 12 14 27 10 28 29 30 31 12 32 33 34 15 35 36 17 37 19 38 39 40 41 42 20 21 22 43 23 44 24 45 24 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4257 1.3598 1.3635 1.4312 1.2235 1.2212 1.4771 1.4754 1.4606 1.5472 1.5367 1.0941 1.5307 1.5409 1.0959 1.539 1.5016 1.1001 1.5292 1.0944 1.0968 1.0949 1.0965 1.5385 1.0938 1.0989 1.0988 1.4977 1.0974 1.0968 1.338 1.0874 1.4848 1.0843 1.0845 1.0932 1.0941 1.0941 1.3798 1.3799 1.3949 1.0859 1.3948 1.0859 1.3948 1.0862 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">12 14 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 6 12 12 14 6 6 6 10 10 28 7 7 7 9 9 30 7 7 7 12 12 32 1 1 1 8 8 11 5 5 5 15 15 35 2 2 3 13 13 17 1 1 4 15 15 38 2 2 2 40 40 41 16 16 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">16 18 7 13 13 8 9 25 9 25 25 10 11 26 11 26 26 12 14 27 14 27 27 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 8 11 34 11 34 34 15 35 36 35 36 36 3 8 8 17 37 37 4 19 19 38 39 39 40 41 42 41 42 42 20 21 21 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">115.8903 115.4423 102.7849 112.8679 112.8262 105.6913 103.9747 113.579 113.1533 109.5779 110.7405 104.5732 106.5125 112.813 111.7405 112.0725 108.9765 112.1218 109.8065 109.9135 110.6785 108.2286 105.8893 104.8643 113.2582 110.4648 111.65 109.3654 107.2301 104.5203 112.7854 110.761 111.83 109.5098 107.4385 112.771 106.5262 109.4902 111.857 109.8369 106.0931 110.2235 109.3483 107.5645 111.5061 109.5113 108.5896 111.6128 108.722 112.6439 106.9758 110.3898 106.1739 126.4133 109.5263 124.0604 123.9805 117.5446 118.4724 126.1378 110.6017 123.2605 121.5517 120.4196 118.0285 108.1105 110.2203 110.2485 108.7361 108.7371 110.7213 118.96 118.8565 122.1835 118.9078 121.7652 119.3266 118.9097 122.5493 118.5356 120.0017 120.0051 119.9931 120.0025 120.0179 119.9794 119.9949 120.0036 120.0015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">16 16 16 12 12 18 18 14 14 14 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 5 5 5 9 9 9 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 11 11 11 26 26 26 5 5 5 10 10 10 26 26 26 6 6 6 14 14 14 27 27 27 6 6 12 12 27 27 6 6 6 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 5 5 35 35 36 36 13 13 37 37 1 1 4 4 16 16 21 21 16 16 20 20 19 19 43 43 19 19 44 44 20 20 45 45 21 21 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">12 12 12 16 16 14 14 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">8 11 34 4 19 3 8 40 41 42 8 9 25 8 9 25 10 11 26 10 11 26 15 35 36 15 35 36 12 14 27 12 14 27 12 14 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 12 32 33 12 32 33 12 32 33 1 11 34 1 11 34 1 11 34 2 3 2 3 2 3 7 30 31 7 30 31 7 30 31 1 8 34 1 8 34 1 8 34 17 37 17 37 17 37 38 39 38 39 20 21 20 21 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">179.2281 -57.8545 59.8907 0.0019 -179.9401 -0.0009 179.9732 179.9408 -61.3339 61.198 76.9761 -42.4158 -162.8666 -161.1915 79.4166 -41.0342 42.4546 -75.9862 164.499 -79.4061 162.1531 42.6384 64.0232 -178.2107 -60.8196 -179.9946 -62.2285 55.1626 -60.2926 176.2336 60.1318 52.8455 -70.6282 173.2699 176.9622 53.4885 -62.6134 26.0345 148.0094 -91.6907 -88.1415 33.8335 154.1334 148.3795 -89.6456 30.6543 -25.5711 -147.2684 92.2768 89.253 -32.4443 -152.8992 -148.0995 90.2032 -30.2517 58.1525 -178.7745 -64.4607 -55.4726 67.6004 -178.0859 -179.8701 -56.797 57.5167 163.1977 41.5526 -78.6552 -73.8194 164.5355 44.3277 41.8005 -79.8446 159.9475 -57.7047 122.2702 177.9795 -2.0456 60.91 -119.1151 -0.3392 121.9851 -119.04 -123.3576 -1.0333 117.9416 118.132 -119.5437 -0.5688 -162.6538 -40.5028 80.2458 77.2952 -160.5538 -39.8051 -40.2349 81.916 -157.3353 -120.7984 59.7889 120.3906 -59.0221 5.2919 -174.1208 0.4082 -179.7447 179.8158 -0.3371 -150.0499 29.8667 30.0061 -150.0773 179.9167 0.1442 0.003 -179.7695 -179.9195 0.9426 -0.0057 -179.1437 -0.0001 -179.9506 179.778 -0.1725 0.0055 -179.8066 179.1783 -0.6337 0.0 179.9671 179.9505 -0.0824 -0.0027 -179.9698 179.8094 -0.1577</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">282</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= 15476 LenP2D= 48101.</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= 9.58D-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 13 out of a maximum of 282</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">0.00127 0.00305 0.00438 0.00470 0.00754 0.00825 0.01118 0.01279 0.01297 0.01694 0.01771 0.01913 0.02142 0.02156 0.02157 0.02158 0.02184 0.02191 0.02238 0.02253 0.02313 0.02329 0.02370 0.02548 0.02915 0.02917 0.02983 0.03587 0.04063 0.04148 0.04223 0.04595 0.04764 0.04930 0.05089 0.05147 0.05199 0.05404 0.05571 0.05631 0.05843 0.05951 0.06239 0.06701 0.06871 0.06955 0.07037 0.07274 0.07850 0.08238 0.08605 0.09095 0.09838 0.09932 0.10144 0.10751 0.11418 0.11890 0.13205 0.15168 0.15572 0.15959 0.15990 0.16000 0.16000 0.16000 0.16001 0.16016 0.16031 0.16052 0.16128 0.16444 0.17589 0.18288 0.21836 0.21988 0.22005 0.22038 0.22983 0.23625 0.24660 0.24938 0.24997 0.25127 0.25409 0.25779 0.25963 0.26588 0.26770 0.26895 0.28248 0.28535 0.29453 0.31823 0.31992 0.32587 0.32982 0.33678 0.33746 0.33836 0.33907 0.33984 0.34013 0.34075 0.34125 0.34146 0.34252 0.34311 0.34331 0.34343 0.34371 0.34451 0.34856 0.35095 0.35254 0.35265 0.35271 0.35290 0.35329 0.35464 0.35481 0.38011 0.41375 0.42478 0.43152 0.43566 0.46492 0.46666 0.48712 0.49405 0.51668 0.54418 0.58848 0.88589 0.93769</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.21537474D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00129400 0.00000110 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000054 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">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 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</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">0.000110 0.000015 0.009222 0.001294</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.151206e-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="49">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 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">12 16 14 18 14 16 6 7 13 8 9 25 10 11 26 12 14 27 10 28 29 30 31 12 32 33 34 15 35 36 17 37 19 38 39 40 41 42 20 21 22 43 23 44 24 45 24 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4975 1.3995 1.3961 1.4842 1.254 1.257 1.496 1.5007 1.4913 1.5711 1.5706 1.1025 1.5716 1.5493 1.1039 1.5408 1.5198 1.1025 1.5665 1.1036 1.1043 1.1041 1.1044 1.5424 1.1044 1.1051 1.105 1.5143 1.1091 1.1166 1.3564 1.0997 1.4924 1.0977 1.0957 1.0988 1.103 1.1028 1.4193 1.4193 1.4096 1.0951 1.411 1.0934 1.4157 1.0953 1.4155 1.0955 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">12 14 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 6 12 12 14 6 6 6 10 10 28 7 7 7 9 9 30 7 7 7 12 12 32 1 1 1 8 8 11 5 5 5 15 15 35 2 2 3 13 13 17 1 1 4 15 15 38 2 2 2 40 40 41 16 16 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">16 18 7 13 13 8 9 25 9 25 25 10 11 26 11 26 26 12 14 27 14 27 27 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 8 11 34 11 34 34 15 35 36 35 36 36 3 8 8 17 37 37 4 19 19 38 39 39 40 41 42 41 42 42 20 21 21 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">116.3895 115.5811 101.5217 113.9765 114.2339 106.3054 105.4401 110.1332 112.4526 109.0098 113.2183 105.1251 107.0946 110.0639 112.0337 112.7538 109.5321 109.3861 110.9389 106.729 110.9291 109.9567 108.8088 103.9605 111.8754 110.043 112.6075 111.1425 107.2511 103.8224 111.5986 110.563 112.3897 111.1198 107.3933 110.4405 110.8167 108.4571 109.2582 109.1171 108.7108 105.7764 110.301 106.8707 112.5323 110.4233 110.6769 111.1623 106.3026 113.7902 108.8837 109.5169 106.9517 122.762 110.7907 126.4175 124.8424 114.8418 120.3146 122.9557 111.9785 125.0658 121.6419 121.5972 116.7596 104.7585 110.3328 110.0738 111.2732 111.2675 109.0817 117.9523 122.1157 119.9319 120.0483 118.5282 121.4234 119.808 119.219 120.973 119.9987 119.9434 120.0579 120.1817 119.8536 119.9647 120.0314 119.9856 119.983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">16 16 16 12 12 18 18 14 14 14 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 5 5 5 9 9 9 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 11 11 11 26 26 26 5 5 5 10 10 10 26 26 26 6 6 6 14 14 14 27 27 27 6 6 12 12 27 27 6 6 6 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 5 5 35 35 36 36 13 13 37 37 1 1 4 4 16 16 21 21 16 16 20 20 19 19 43 43 19 19 44 44 20 20 45 45 21 21 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">12 12 12 16 16 14 14 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">8 11 34 4 19 3 8 40 41 42 8 9 25 8 9 25 10 11 26 10 11 26 15 35 36 15 35 36 12 14 27 12 14 27 12 14 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 12 32 33 12 32 33 12 32 33 1 11 34 1 11 34 1 11 34 2 3 2 3 2 3 7 30 31 7 30 31 7 30 31 1 8 34 1 8 34 1 8 34 17 37 17 37 17 37 38 39 38 39 20 21 20 21 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">155.8735 -82.1823 38.1891 1.9052 -178.1264 0.0592 178.1897 -179.7219 -59.871 60.567 76.56 -43.0186 -165.4894 -160.1332 80.2882 -42.1826 43.5237 -75.7973 165.2092 -79.6073 161.0718 42.0783 71.5745 -170.0783 -52.6316 -172.3269 -53.9798 63.4669 -62.6803 174.6291 56.239 52.2189 -70.4717 171.1382 178.628 55.9375 -62.4526 25.8722 147.6525 -93.2269 -89.5508 32.2295 151.3501 146.3394 -91.8803 27.2403 -27.185 -148.4699 92.0646 88.7837 -32.5012 -151.9667 -147.1012 91.6139 -27.8517 60.8116 -177.972 -58.7167 -53.9574 67.259 -173.4857 -179.8518 -58.6354 60.6199 167.0331 46.5328 -77.6895 -70.2705 169.2292 45.007 50.1344 -70.3659 165.4119 -94.4516 83.5948 143.7558 -38.1978 22.6719 -159.2817 0.843 121.5965 -118.0251 -120.4495 0.304 120.6824 119.1882 -120.0583 0.3201 -163.7837 -45.923 78.1591 74.0787 -168.0606 -43.9785 -44.655 73.2057 -162.7122 -131.0664 49.3194 112.1546 -67.4596 -4.4723 175.9135 1.2241 -178.3368 -179.1815 1.2576 -179.8621 0.2357 0.1055 -179.7966 -179.8524 0.0149 0.052 179.9193 179.8696 -0.048 -0.0306 -179.9482 -0.0489 179.927 -179.9123 0.0636 0.0064 -179.9785 179.9225 -0.0624 0.0247 179.9929 -179.9512 0.0169 -0.0034 -179.9716 179.9815</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.2000"
                                 y3="0.0154"
                                 z3="0.0647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.9197"
                                 y3="-2.8423"
                                 z3="-0.1571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.2500"
                                 y3="-2.3385"
                                 z3="1.3578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.0877"
                                 y3="1.6562"
                                 z3="1.4133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.6139"
                                 y3="1.2032"
                                 z3="-0.6008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.5860"
                                 y3="-0.1153"
                                 z3="0.0645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.9487" y3="2.0792" z3="0.3825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.1382"
                                 y3="-0.6359"
                                 z3="-0.0989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.9547" y3="0.1972" z3="1.5232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5263"
                                 y3="1.6500"
                                 z3="1.7335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.4402"
                                 y3="1.7800"
                                 z3="0.2857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.1078"
                                 y3="0.3021"
                                 z3="0.5546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.9669"
                                 y3="1.6448"
                                 z3="-0.9291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.0287"
                                 y3="-2.0217"
                                 z3="0.4688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.6161"
                                 y3="0.7375"
                                 z3="-1.9283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.2062"
                                 y3="0.7702"
                                 z3="0.5812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.7551"
                                 y3="0.0719"
                                 z3="-1.7048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.9224"
                                 y3="-4.2019"
                                 z3="0.2899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.5110"
                                 y3="0.3741"
                                 z3="-0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.5033"
                                 y3="1.3246"
                                 z3="-0.1319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.6900"
                                 y3="-0.9331"
                                 z3="-0.4106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.7281"
                                 y3="0.9517"
                                 z3="-0.6857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.9147"
                                 y3="-1.3060"
                                 z3="-0.9643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.9338"
                                 y3="-0.3636"
                                 z3="-1.1019">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.2861"
                                 y3="-0.8376"
                                 z3="-0.3659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.1143"
                                 y3="3.1441"
                                 z3="0.1834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.8913"
                                 y3="-0.7276"
                                 z3="-1.1670">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.4755"
                                 y3="-0.4733"
                                 z3="2.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.0381"
                                 y3="0.1124"
                                 z3="1.6715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.8065"
                                 y3="1.7477"
                                 z3="2.5527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.4025"
                                 y3="2.2564"
                                 z3="1.9919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.0553"
                                 y3="2.4451"
                                 z3="0.9988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.0719"
                                 y3="2.0702"
                                 z3="-0.7081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.0985"
                                 y3="0.1372"
                                 z3="1.6409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.9109"
                                 y3="2.6398"
                                 z3="-1.3887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.6026"
                                 y3="1.7534"
                                 z3="-0.0419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.1312"
                                 y3="0.6252"
                                 z3="-2.8951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.2818"
                                 y3="0.1498"
                                 z3="-0.7602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.1770"
                                 y3="-0.5677"
                                 z3="-2.4723">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.6733"
                                 y3="-4.7479"
                                 z3="-0.2873">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.1897"
                                 y3="-4.2510"
                                 z3="1.3497">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.9440"
                                 y3="-4.6597"
                                 z3="0.1158">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.3538"
                                 y3="2.3524"
                                 z3="0.1851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.9180"
                                 y3="-1.6891"
                                 z3="-0.3022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.5214"
                                 y3="1.6857"
                                 z3="-0.7936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.0762"
                                 y3="-2.3308"
                                 z3="-1.2856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.8876"
                                 y3="-0.6541"
                                 z3="-1.5326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" 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/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h3-8,14-17H,1,9-12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,24,22,23,20,21,10,9,13,11,19,7,6,12,8,16,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,18.3,19.3,21.1,22.1/rA:47OOO1O1NCCCCCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s13;s1s4;s15;s2;s16;s19;s19;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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>
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                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3026 -1.4865 -1.4427</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0973</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.8524 -126.9719 -147.2428</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0647 11.6291 2.0420</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.8366 5.7171 -14.5538 -2.0647 11.6291 2.0420</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-118.8686 -54.7061 -8.0779 4.8837 -14.3619 -24.0587 4.1310 -4.6555 -13.2759 2.7023</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8911.1178 -2107.8070 -1002.4092 -151.9529 314.7906 -118.6822 -10.0957 -43.3173 -3.3829 -1863.8641 -1809.9518 -610.7263 56.8493 53.9111 0.9631</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.102172"
                                 y3="0.187163"
                                 z3="-0.101281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.171243"
                                 y3="-2.899467"
                                 z3="-0.228607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.647528"
                                 y3="-1.99614"
                                 z3="1.851318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.134184"
                                 y3="1.406634"
                                 z3="1.601735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.870294"
                                 y3="1.213298"
                                 z3="-0.631346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.692716"
                                 y3="-0.019029"
                                 z3="0.197939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.137579"
                                 y3="2.23454"
                                 z3="0.18861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.218937"
                                 y3="-0.50587"
                                 z3="-0.045414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.936836"
                                 y3="0.436299"
                                 z3="1.68112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.576774"
                                 y3="1.960792"
                                 z3="1.672558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.622897"
                                 y3="1.987869"
                                 z3="-0.024164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.235854"
                                 y3="0.57208"
                                 z3="0.450053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.294748"
                                 y3="1.557698"
                                 z3="-0.907748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.963894"
                                 y3="-1.833538"
                                 z3="0.648844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.912374"
                                 y3="0.583233"
                                 z3="-1.888602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.220877"
                                 y3="0.66407"
                                 z3="0.591247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.103952"
                                 y3="-0.040936"
                                 z3="-1.714558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.991403"
                                 y3="-4.252883"
                                 z3="0.353372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.498366"
                                 y3="0.18642"
                                 z3="-0.014729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.715482"
                                 y3="0.598582"
                                 z3="0.58782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.523182"
                                 y3="-0.656104"
                                 z3="-1.15667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.947861"
                                 y3="0.170907"
                                 z3="0.053595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.759256"
                                 y3="-1.081151"
                                 z3="-1.687961">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.972092"
                                 y3="-0.669511"
                                 z3="-1.0854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.390252"
                                 y3="-0.804858"
                                 z3="-0.135886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.397416"
                                 y3="3.251631"
                                 z3="-0.152841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.106602"
                                 y3="-0.646201"
                                 z3="-1.133184">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.323475"
                                 y3="-0.140465"
                                 z3="2.394542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.99454"
                                 y3="0.278401"
                                 z3="1.956264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.771476"
                                 y3="2.206723"
                                 z3="2.386679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.453235"
                                 y3="2.578191"
                                 z3="1.93788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.022658"
                                 y3="2.73334"
                                 z3="0.526814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.40131"
                                 y3="2.081466"
                                 z3="-1.102724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.150466"
                                 y3="0.539193"
                                 z3="1.551232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.287868"
                                 y3="2.569158"
                                 z3="-1.362761">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.929765"
                                 y3="1.617331"
                                 z3="0.008806">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.319081"
                                 y3="0.403527"
                                 z3="-2.796909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.707644"
                                 y3="0.112217"
                                 z3="-0.810676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.513945"
                                 y3="-0.717199"
                                 z3="-2.472901">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.199064"
                                 y3="-4.943811"
                                 z3="-0.475395">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.694681"
                                 y3="-4.40733"
                                 z3="1.188923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.040449"
                                 y3="-4.37147"
                                 z3="0.724034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.669497"
                                 y3="1.247508"
                                 z3="1.468687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.578561"
                                 y3="-0.967265"
                                 z3="-1.61103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.886123"
                                 y3="0.489063"
                                 z3="0.520705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.779274"
                                 y3="-1.731727"
                                 z3="-2.569106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.93033"
                                 y3="-1.001975"
                                 z3="-1.500487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" 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/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h3-8,14-17H,1,9-12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,24,22,23,20,21,10,9,13,11,19,7,6,12,8,16,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,18.3,19.3,21.1,22.1/rA:47OOO1O1NCCCCCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s13;s1s4;s15;s2;s16;s19;s19;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.873679 3.018254 4.587406 3.946432 2.541648 3.997055 2.612416 5.059002 4.685917 5.136454 1.788631 0.000000 6.058318 5.235917 6.390988 7.873940 2.728438 3.434054 4.126122 4.243657 4.686622 5.043495 4.884673 5.219570 2.213963 5.304240 1.099688 7.370111 2.134197 6.532983 8.300611 9.649755 8.081726 10.657842 9.265541 10.487560 3.066588 4.335388 3.766953 5.588340 4.765883 6.050735 5.281769 5.910534 4.586357 6.025121 2.597636 3.117417 0.000000 7.842327 6.329359 6.946682 9.255980 3.996222 4.141759 5.136956 5.576160 4.531343 5.162148 6.415669 6.609461 2.814410 6.237534 2.146339 9.054745 1.097680 7.285912 10.237269 11.518687 10.265468 12.685118 11.562160 12.706781 3.507343 5.372777 5.661350 5.436746 3.878725 6.243059 4.922069 7.303985 6.613099 6.982657 3.492374 2.469367 3.120131 0.000000 8.027932 6.192222 7.399284 9.793032 4.516009 4.714087 5.911767 5.828762 5.601978 6.313302 6.929513 7.044170 3.542555 6.464872 2.144192 9.359168 1.095678 7.140543 10.349179 11.713212 10.123247 12.746314 11.306355 12.562984 3.902151 6.170908 5.571288 6.448617 5.191929 7.392959 6.299407 7.939856 6.861066 7.633219 4.121647 3.757463 2.485646 1.867737 0.000000 5.635826 2.059374 3.795595 7.466804 6.381796 5.190168 7.269830 4.458766 6.051114 7.361068 6.970205 5.675322 7.213861 3.315571 6.806911 6.654475 7.044972 1.098799 6.971178 8.174986 6.414685 8.804471 7.203613 8.370617 4.695476 8.288868 4.348642 5.707273 6.403057 7.723293 8.214967 7.831155 7.098201 5.938864 8.171464 7.563144 6.611955 7.484669 7.078293 0.000000 5.531400 2.134721 2.710928 6.973722 6.023861 4.608179 6.731361 4.119625 5.024534 6.447090 6.596884 5.241053 6.836515 2.729494 6.688081 6.434898 6.851078 1.102996 7.036978 8.155408 6.841024 8.980962 7.809817 8.827415 4.196175 7.807294 4.459161 4.478285 5.275816 6.722069 7.242303 7.363642 7.002066 5.194608 7.868106 6.939379 6.776333 7.039496 7.088817 1.817526 0.000000 4.752845 2.131318 2.717770 6.208105 6.441981 5.166306 6.976378 4.137749 5.735406 6.917160 6.437471 4.958841 7.524074 2.730468 7.476992 5.488949 7.902780 1.102802 5.768650 6.824654 5.428667 7.481991 6.237873 7.222392 5.022937 8.051321 4.317710 5.126417 6.278601 7.022827 7.872550 7.107827 6.721055 4.983505 8.441645 7.815390 7.362279 8.245941 8.156849 1.817305 1.796688 0.000000 4.039176 7.361552 6.240066 2.543784 7.826862 7.577672 6.996365 6.327756 7.652417 7.284146 5.548530 5.055323 9.279082 6.473027 10.174720 2.665716 11.307535 7.971450 2.167482 1.095056 3.439517 2.189924 3.923664 3.448924 8.470326 7.522442 6.612048 7.189252 8.731692 6.576393 8.244371 5.011103 5.746366 4.872430 9.486741 9.716679 9.985097 11.658633 12.019383 8.749394 8.518112 7.318163 0.000000 2.406609 4.439090 4.842942 4.019294 5.950181 5.653130 5.977644 4.133404 6.574788 6.777385 4.636841 3.812948 7.356114 4.290273 7.654750 2.763913 8.732401 5.234386 2.173754 3.442855 1.093423 3.926652 2.185022 3.446883 6.150540 6.684739 3.729858 6.384212 7.581749 6.706616 7.845227 5.003119 4.293339 4.440372 7.727598 8.104255 7.131819 9.382934 9.136685 5.601163 6.159089 4.845941 4.331500 0.000000 5.825126 8.772955 8.043797 4.958980 9.850858 9.597734 9.196965 8.185498 9.891403 9.645681 7.676502 7.122810 11.322294 8.187408 12.042349 4.669060 13.191639 9.196166 3.443135 2.174438 3.928659 1.095331 3.444901 2.181128 10.378305 9.709250 8.240620 9.419356 10.976977 9.021432 10.643081 7.264164 7.633999 7.111827 11.520951 11.880666 11.686337 13.664007 13.783271 9.791761 9.902090 8.398177 2.527318 5.021980 0.000000 4.826321 6.500015 7.004302 5.851643 8.422825 8.149878 8.436772 6.621954 9.072106 9.259473 7.035309 6.290815 9.793789 6.584037 9.987501 4.719435 11.046883 6.942465 3.441635 3.924358 2.174789 3.444441 1.095475 2.180023 8.574427 9.065157 6.154979 8.810163 10.074691 9.109529 10.327755 7.251214 6.597663 6.814440 10.107717 10.589015 9.348330 11.766116 11.339106 7.102228 7.949449 6.345823 5.019130 2.519018 4.349443 0.000000 6.110585 8.417460 8.345472 6.199048 10.085389 9.821093 9.775226 8.293004 10.466719 10.451375 8.256509 7.591867 11.528471 8.223740 11.954630 5.415719 13.071417 8.761224 3.924046 3.439238 3.441874 2.180841 2.180591 1.095924 10.412272 10.340027 8.053183 10.077022 11.530016 10.056204 11.509057 8.149023 7.963590 7.862942 11.773696 12.239305 11.410758 13.700788 13.482404 9.092631 9.655060 7.985765 4.357469 4.353312 2.512044 2.510284 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4086183 0.1240015 0.1116973</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= 272 272 273 273 273 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="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= 15345 LenP2D= 47477.</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= 1.04D-03 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">-1091.54714807649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.69617495750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149026881013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.80726599586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111091038355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.06633833077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.740927665087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93920489849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.872866567722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00393939784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064734499347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00646807354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002528675701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00659397867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125905128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00664602503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052046362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00674831465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102289614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00675697675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008662108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00675359195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003384804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00675816250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004570554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00675826021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00675826317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00675826336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00675826336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1092.00675826</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.088433575419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.781371968103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.484573516989e+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">9.05915765e-01 -5.84836319e-01 -5.67609252e-01</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">-0.003714344 -0.020157660 -0.018252092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011846222 0.001243404 -0.013672288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022440163 -0.024183141 0.032338786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007853386 0.035703812 0.037013977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003891189 0.002358492 -0.019544380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007387269 0.000974355 -0.005101403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017427522 -0.002577677 -0.007375949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009000054 -0.001120022 -0.001106192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004829330 -0.009984313 0.012827053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003404127 0.008415269 0.017133045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009611246 0.015411542 0.002274475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034532410 0.017162563 0.013125112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005232307 0.004299919 -0.010764103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004498291 0.029854727 -0.017276611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004255840 0.004358488 -0.001067459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034112155 -0.021671345 -0.021727246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010270321 -0.007262299 -0.000684771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004210727 -0.024042943 0.003530759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033561225 0.005567040 0.010129871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017709481 0.017832268 -0.000517101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005604064 -0.026780154 -0.009202741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008448519 0.009630043 -0.000653027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002036415 -0.011873221 -0.002842747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011564012 -0.003812220 -0.005555751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030175 0.000370241 -0.007241259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002018866 0.003268289 -0.004999536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004602262 0.004185733 -0.005791091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001837705 -0.005808685 0.003931032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004512853 -0.004338158 -0.000074507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003953457 0.002909387 0.003823531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002569946 0.005245720 0.002640802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005931284 -0.001642395 0.004389452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001294616 -0.001331407 -0.006287567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586220 -0.002162318 0.005770046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003880291 0.007900413 -0.001278156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010615235 -0.000277553 0.008826084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007401740 0.000775979 -0.005276905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005305828 -0.000448728 0.007035473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005626035 -0.004744033 -0.004029980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004211979 0.001205145 -0.004691962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002008218 -0.002297785 0.007141680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006071871 -0.003498420 0.002928510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004487823 0.004201473 0.003667424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006910757 0.000658185 0.001697616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004611841 0.004389211 -0.000819075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001120691 -0.006191966 -0.001689790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005936088 -0.001715255 -0.002701039</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037013977</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011418490</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04109516230</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04133804346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242881160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04133587896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002164499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04133956140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003682447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04166662435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327062944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04167183218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005207835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04167054641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001285778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04167205905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001512639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04167212466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04167212776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04167212801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04167212809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04167212806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1092.04167213</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.086672815550e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.699197709798e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.444648636360e+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">
                  <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">-18.808897 -18.800020 -18.761292 -18.753384 -13.992416 -10.026789 -10.023897 -9.959657 -9.950518 -9.935825 -9.930667 -9.928030 -9.925993 -9.919472 -9.918180 -9.915145 -9.914641 -9.914417 -9.913949 -9.909097 -9.898269 -9.894667 -9.894193 -9.893211 -1.008887 -1.000390 -0.930623 -0.923703 -0.862231 -0.786160 -0.749554 -0.716477 -0.704830 -0.691263 -0.682921 -0.680985 -0.660766 -0.622248 -0.599851 -0.591787 -0.560811 -0.549204 -0.527552 -0.512135 -0.507274 -0.498243 -0.486836 -0.475862 -0.466884 -0.441229 -0.438324 -0.427262 -0.417909 -0.414443 -0.413087 -0.408263 -0.399611 -0.394729 -0.390550 -0.385680 -0.383029 -0.380447 -0.374515 -0.368569 -0.364128 -0.359019 -0.353812 -0.338324 -0.331317 -0.321853 -0.320043 -0.317218 -0.313883 -0.308670 -0.304549 -0.297801 -0.296171 -0.290067 -0.278637 -0.276197 -0.258219 -0.249551 -0.234729 -0.234205 -0.233853 -0.227369 -0.223810 -0.175937 -0.083618 -0.048827 -0.044203 -0.031631 0.005681 0.039715 0.046719 0.078440 0.087979 0.093013 0.095915 0.101554 0.105084 0.106978 0.110186 0.113136 0.121537 0.125133 0.126825 0.129980 0.134385 0.138343 0.146360 0.149345 0.151163 0.155431 0.159715 0.164141 0.165268 0.165698 0.169228 0.177345 0.180588 0.188812 0.189278 0.194010 0.199448 0.203068 0.207114 0.210821 0.217614 0.225692 0.228267 0.232768 0.243648 0.245389 0.254481 0.256740 0.264155 0.267110 0.274291 0.275449 0.280610 0.284685 0.285545 0.291616 0.293502 0.304776 0.311808 0.317592 0.320350 0.324566 0.329364 0.337758 0.339646 0.348891 0.350804 0.357082 0.362834 0.364644 0.367915 0.373873 0.381329 0.385037 0.390662 0.392427 0.400168 0.401476 0.407417 0.412258 0.420131 0.425164 0.425924 0.432373 0.444329 0.445271 0.463209 0.466732 0.474710 0.479616 0.486103 0.489186 0.493273 0.501490 0.509667 0.524713 0.536375 0.539568 0.546466 0.549544 0.557019 0.582572 0.592036 0.598057 0.607867 0.615917 0.623018 0.647288 0.655717 0.663675 0.695028 0.701380 0.710796 0.724105 0.733071 0.755741 0.762810 0.788170 0.795693 0.813039 0.827353 0.839679 0.846723 0.858167 0.873641 0.877956 0.892359 0.903978 0.918643 0.924981 0.944117 0.948976 0.959285 0.970237 0.980969 0.993936 1.010125 1.015110 1.032881 1.045493 1.047430 1.050761 1.055195 1.068148 1.077878 1.096182 1.103409 1.105668 1.116542 1.129940 1.163234 1.174805 1.182507 1.192387 1.200833 1.218164 1.228800 1.251625 1.261550 1.274262 1.279685 1.301322 1.326913 1.378860 1.396099 1.436392 1.485235 1.524237 1.568314 1.590356 1.683805 1.716254 1.772664 1.837667 22.285869 22.399213 22.435945 22.481198 22.506273 22.525597 22.548177 22.586681 22.592200 22.603665 22.615028 22.637439 22.662701 22.675080 22.682733 22.688932 22.696698 22.707611 22.768359 31.561180 41.506407 41.547704 41.563749 41.582020</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">29.115784 29.115088 29.116818 29.116963 22.048173 15.955959 15.956124 15.958730 15.958373 15.958013 15.958500 15.957586 15.953498 15.954386 15.956218 15.954388 15.955826 15.955560 15.954912 15.956418 15.956935 15.957650 15.955571 15.957257 2.481569 2.479273 2.814631 2.797831 1.609828 1.509834 1.542295 1.515487 1.555454 1.617047 1.607339 1.540840 1.638841 1.553859 1.578189 1.613830 1.546142 1.511630 1.435789 1.558287 1.632227 1.367010 1.209791 1.377912 1.225626 1.434087 1.251105 1.382567 1.544251 1.260303 1.459225 1.660170 1.317291 1.345282 1.377215 1.692578 1.523911 1.272541 1.316382 1.370704 1.361169 1.282189 1.351446 1.437355 1.248326 1.390619 1.451592 1.504791 1.340475 1.618993 1.603794 1.719398 1.536391 1.639411 1.466300 1.384884 2.293735 2.198982 1.285518 1.291180 1.214079 2.273765 2.441888 1.787225 1.785000 2.309271 1.394388 1.350320 1.923085 1.978825 1.955572 1.363799 1.290827 1.244652 1.225680 1.213039 1.623764 1.457989 1.376823 1.399136 1.167591 1.473959 1.137653 1.358819 1.241067 1.421937 1.391473 1.488779 1.533463 1.446362 1.372336 1.606298 1.527072 1.384238 1.201709 1.298669 1.926619 1.643087 1.467549 1.620347 1.442634 1.420268 1.361238 1.513402 1.329909 1.216888 1.426899 1.286985 1.862806 1.517834 1.452476 1.363689 1.589053 1.504242 1.353790 1.637689 1.763120 1.398062 1.607537 1.800093 1.692894 1.546400 1.886895 1.470535 1.761420 1.541270 1.644147 1.701125 1.631324 1.711640 1.711175 2.133011 1.751245 1.812535 1.830766 1.687807 1.909440 1.693727 1.714959 1.878111 2.023800 1.868217 1.958475 1.922590 2.008447 2.299442 2.096905 2.333400 2.003077 1.902706 2.225152 1.862300 2.313576 1.995940 1.814270 2.000126 2.059041 2.108253 2.318646 2.267957 1.963903 2.584921 2.159524 2.072541 2.398376 2.230601 2.174079 2.168597 2.232123 2.251030 3.178064 1.888442 1.892557 2.094375 2.163708 2.318218 2.823825 2.592659 2.507078 2.487711 2.390869 2.518408 2.303416 2.660334 2.448796 2.885813 2.823934 2.705292 2.859994 2.782962 2.762018 2.910150 2.686927 2.873252 2.891067 2.930766 2.977515 2.904689 2.849675 2.779800 2.896535 2.912212 2.919793 2.890575 2.876494 2.686120 2.647196 2.793032 2.890676 2.839337 2.685517 2.790089 2.792066 2.848647 2.768270 2.712035 2.887748 2.779961 2.890945 2.780791 2.847356 2.923791 2.819910 2.752920 2.863807 2.862920 2.932627 3.163379 2.941347 3.001386 2.921186 3.330857 3.720158 3.706178 5.051555 5.098944 5.386641 5.336723 57.409740 57.404680 57.399315 57.408688 57.392690 57.410866 57.405817 57.401413 57.403406 57.408047 57.406622 57.400187 57.391350 57.396558 57.391880 57.376871 57.379241 57.398446 57.381012 80.072011 105.848905 105.846089 105.838719 105.839871</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.086672815550D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9865.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T22:45:48.000+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">-0.255330 -0.235336 -0.204054 -0.230350 -0.065924 -0.163900 -0.147752 -0.293976 -0.535878 -0.520794 -0.519736 -0.003643 -0.461021 0.176184 -0.062325 0.205409 -0.591704 -0.525325 0.234403 -0.382776 -0.352723 -0.231997 -0.232617 -0.233915 0.309734 0.242661 0.296592 0.239209 0.241165 0.238418 0.245513 0.262080 0.232137 0.259092 0.226020 0.194039 0.238982 0.225048 0.221730 0.238183 0.238600 0.241252 0.266485 0.272045 0.235949 0.234695 0.235448</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">-10.02679 -10.02390 -9.95966 -9.95052 -9.93583 -9.93067 -9.92803 -9.92599 -9.91947 -9.91818 -9.91514 -9.91464 -9.91442 -9.91395 -9.90910 -9.89827 -9.89467 -9.89419 -9.89321 -1.00889 -1.00039 -0.93062 -0.92370 -0.86223 -0.78616 -0.74955 -0.71648 -0.70483 -0.69126 -0.68292 -0.68099 -0.66077 -0.62225 -0.59985 -0.59179 -0.56081 -0.54920 -0.52755 -0.51213 -0.50727 -0.49824 -0.48684 -0.47586 -0.46688 -0.44123 -0.43832 -0.42726 -0.41791 -0.41444 -0.41309 -0.40826 -0.39961 -0.39473 -0.39055 -0.38568 -0.38303 -0.38045 -0.37452 -0.36857 -0.36413 -0.35902 -0.35381 -0.33832 -0.33132 -0.32185 -0.32004 -0.31722 -0.31388 -0.30867 -0.30455 -0.29780 -0.29617 -0.29007 -0.27864 -0.27620 -0.25822 -0.24955 -0.23473 -0.23420 -0.23385 -0.22737 -0.22381 -0.17594</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.08362 -0.04883 -0.04420 -0.03163 0.00568 0.03971 0.04672 0.07844 0.08798 0.09301 0.09592 0.10155 0.10508 0.10698 0.11019 0.11314 0.12154 0.12513 0.12683 0.12998 0.13439 0.13834 0.14636 0.14934 0.15116 0.15543 0.15971 0.16414 0.16527 0.16570 0.16923 0.17735 0.18059 0.18881 0.18928 0.19401 0.19945 0.20307 0.20711 0.21082 0.21761 0.22569 0.22827 0.23277 0.24365 0.24539 0.25448 0.25674 0.26416 0.26711 0.27429 0.27545 0.28061 0.28468 0.28554 0.29162 0.29350 0.30478 0.31181 0.31759 0.32035 0.32457 0.32936 0.33776 0.33965 0.34889 0.35080 0.35708 0.36283 0.36464 0.36792 0.37387 0.38133 0.38504 0.39066 0.39243 0.40017 0.40148 0.40742 0.41226 0.42013 0.42516 0.42592 0.43237 0.44433 0.44527 0.46321 0.46673 0.47471 0.47962 0.48610 0.48919 0.49327 0.50149 0.50967 0.52471 0.53637 0.53957 0.54647 0.54954 0.55702 0.58257 0.59204 0.59806 0.60787 0.61592 0.62302 0.64729 0.65572 0.66367 0.69503 0.70138 0.71080 0.72411 0.73307 0.75574 0.76281 0.78817 0.79569 0.81304 0.82735 0.83968 0.84672 0.85817 0.87364 0.87796 0.89236 0.90398 0.91864 0.92498 0.94412 0.94898 0.95928 0.97024 0.98097 0.99394 1.01013 1.01511 1.03288 1.04549 1.04743 1.05076 1.05519 1.06815 1.07788 1.09618 1.10341 1.10567 1.11654 1.12994 1.16323 1.17480 1.18251 1.19239 1.20083 1.21816 1.22880 1.25163 1.26155 1.27426 1.27968 1.30132 1.32691 1.37886 1.39610 1.43639 1.48524 1.52424 1.56831 1.59036 1.68380 1.71625 1.77266 1.83767 22.28587 22.39921 22.43594 22.48120 22.50627 22.52560 22.54818 22.58668 22.59220 22.60367 22.61503 22.63744 22.66270 22.67508 22.68273 22.68893 22.69670 22.70761 22.76836 31.56118 41.50641 41.54770 41.56375 41.58202</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc: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"
                               delimiter="|"
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                        id="a47"
                        x3="-6.93033026"
                        y3="-1.00197537"
                        z3="-1.50048658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H23NO4/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h3-8,14-17H,1,9-12H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,24,22,23,20,21,10,9,13,11,19,7,6,12,8,16,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,18.3,19.3,21.1,22.1/rA:47OOO1O1NCCCCCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s13;s1s4;s15;s2;s16;s19;s19;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s17;s17;s18;s18;s18;s20;s21;s22;s23;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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000155217</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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="-1.10217"
                        y3="0.18716"
                        z3="-0.10128"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.17124"
                        y3="-2.89947"
                        z3="-0.22861"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.64753"
                        y3="-1.99614"
                        z3="1.85132"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.13418"
                        y3="1.40663"
                        z3="1.60174"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.87029"
                        y3="1.2133"
                        z3="-0.63135"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.69272"
                        y3="-0.01903"
                        z3="0.19794"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.13758"
                        y3="2.23454"
                        z3="0.18861"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.21894"
                        y3="-0.50587"
                        z3="-0.04541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.93684"
                        y3="0.4363"
                        z3="1.68112"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.57677"
                        y3="1.96079"
                        z3="1.67256"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6229"
                        y3="1.98787"
                        z3="-0.02416"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.23585"
                        y3="0.57208"
                        z3="0.45005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.29475"
                        y3="1.5577"
                        z3="-0.90775"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.96389"
                        y3="-1.83354"
                        z3="0.64884"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.91237"
                        y3="0.58323"
                        z3="-1.8886"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.22088"
                        y3="0.66407"
                        z3="0.59125"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.10395"
                        y3="-0.04094"
                        z3="-1.71456"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.9914"
                        y3="-4.25288"
                        z3="0.35337"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.49837"
                        y3="0.18642"
                        z3="-0.01473"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.71548"
                        y3="0.59858"
                        z3="0.58782"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.52318"
                        y3="-0.6561"
                        z3="-1.15667"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.94786"
                        y3="0.17091"
                        z3="0.0536"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.75926"
                        y3="-1.08115"
                        z3="-1.68796"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.97209"
                        y3="-0.66951"
                        z3="-1.0854"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.39025"
                        y3="-0.80486"
                        z3="-0.13589"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.39742"
                        y3="3.25163"
                        z3="-0.15284"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.1066"
                        y3="-0.6462"
                        z3="-1.13318"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.32348"
                        y3="-0.14047"
                        z3="2.39454"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.99454"
                        y3="0.2784"
                        z3="1.95626"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.77148"
                        y3="2.20672"
                        z3="2.38668"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.45324"
                        y3="2.57819"
                        z3="1.93788"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.02266"
                        y3="2.73334"
                        z3="0.52681"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.40131"
                        y3="2.08147"
                        z3="-1.10272"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.15047"
                        y3="0.53919"
                        z3="1.55123"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.28787"
                        y3="2.56916"
                        z3="-1.36276"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.92977"
                        y3="1.61733"
                        z3="0.00881"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.31908"
                        y3="0.40353"
                        z3="-2.79691"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.70764"
                        y3="0.11222"
                        z3="-0.81068"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.51395"
                        y3="-0.7172"
                        z3="-2.4729"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.19906"
                        y3="-4.94381"
                        z3="-0.4754"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.69468"
                        y3="-4.40733"
                        z3="1.18892"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.04045"
                        y3="-4.37147"
                        z3="0.72403"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.6695"
                        y3="1.24751"
                        z3="1.46869"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.57856"
                        y3="-0.96727"
                        z3="-1.61103"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.88612"
                        y3="0.48906"
                        z3="0.52071"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.77927"
                        y3="-1.73173"
                        z3="-2.56911"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.93033"
                        y3="-1.00198"
                        z3="-1.50049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" 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/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h3-8,14-17H,1,9-12H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,24,22,23,20,21,10,9,13,11,19,7,6,12,8,16,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,18.3,19.3,21.1,22.1/rA:47OOO1O1NCCCCCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s13;s1s4;s15;s2;s16;s19;s19;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s17;s17;s18;s18;s18;s20;s21;s22;s23;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-26047.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=000155217-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000155217</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">0.000305 0.000080 0.110448 0.025229</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">-1.099491e-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">2075.8346100408</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="-1.102172"
                                 y3="0.187163"
                                 z3="-0.101281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.171243"
                                 y3="-2.899467"
                                 z3="-0.228607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.647528"
                                 y3="-1.99614"
                                 z3="1.851318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.134184"
                                 y3="1.406634"
                                 z3="1.601735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.870294"
                                 y3="1.213298"
                                 z3="-0.631346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.692716"
                                 y3="-0.019029"
                                 z3="0.197939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.137579"
                                 y3="2.23454"
                                 z3="0.18861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.218937"
                                 y3="-0.50587"
                                 z3="-0.045414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.936836"
                                 y3="0.436299"
                                 z3="1.68112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.576774"
                                 y3="1.960792"
                                 z3="1.672558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.622897"
                                 y3="1.987869"
                                 z3="-0.024164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.235854"
                                 y3="0.57208"
                                 z3="0.450053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.294748"
                                 y3="1.557698"
                                 z3="-0.907748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.963894"
                                 y3="-1.833538"
                                 z3="0.648844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.912374"
                                 y3="0.583233"
                                 z3="-1.888602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.220877"
                                 y3="0.66407"
                                 z3="0.591247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.103952"
                                 y3="-0.040936"
                                 z3="-1.714558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.991403"
                                 y3="-4.252883"
                                 z3="0.353372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.498366"
                                 y3="0.18642"
                                 z3="-0.014729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.715482"
                                 y3="0.598582"
                                 z3="0.58782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.523182"
                                 y3="-0.656104"
                                 z3="-1.15667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.947861"
                                 y3="0.170907"
                                 z3="0.053595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.759256"
                                 y3="-1.081151"
                                 z3="-1.687961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.972092"
                                 y3="-0.669511"
                                 z3="-1.0854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.390252"
                                 y3="-0.804858"
                                 z3="-0.135886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.397416"
                                 y3="3.251631"
                                 z3="-0.152841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.106602"
                                 y3="-0.646201"
                                 z3="-1.133184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.323475"
                                 y3="-0.140465"
                                 z3="2.394542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.99454"
                                 y3="0.278401"
                                 z3="1.956264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.771476"
                                 y3="2.206723"
                                 z3="2.386679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.453235"
                                 y3="2.578191"
                                 z3="1.93788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.022658"
                                 y3="2.73334"
                                 z3="0.526814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.40131"
                                 y3="2.081466"
                                 z3="-1.102724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.150466"
                                 y3="0.539193"
                                 z3="1.551232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.287868"
                                 y3="2.569158"
                                 z3="-1.362761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.929765"
                                 y3="1.617331"
                                 z3="0.008806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.319081"
                                 y3="0.403527"
                                 z3="-2.796909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.707644"
                                 y3="0.112217"
                                 z3="-0.810676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.513945"
                                 y3="-0.717199"
                                 z3="-2.472901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.199064"
                                 y3="-4.943811"
                                 z3="-0.475395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.694681"
                                 y3="-4.40733"
                                 z3="1.188923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.040449"
                                 y3="-4.37147"
                                 z3="0.724034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.669497"
                                 y3="1.247508"
                                 z3="1.468687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.578561"
                                 y3="-0.967265"
                                 z3="-1.61103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.886123"
                                 y3="0.489063"
                                 z3="0.520705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.779274"
                                 y3="-1.731727"
                                 z3="-2.569106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.93033"
                                 y3="-1.001975"
                                 z3="-1.500487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" 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/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h3-8,14-17H,1,9-12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,24,22,23,20,21,10,9,13,11,19,7,6,12,8,16,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,18.3,19.3,21.1,22.1/rA:47OOO1O1NCCCCCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s13;s1s4;s15;s2;s16;s19;s19;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 3.835611 0.000000 3.411877 2.327309 0.000000 2.335042 5.728744 4.402168 0.000000 4.136956 4.468088 4.626532 5.483505 0.000000 3.812246 3.285383 3.290201 5.225143 1.495954 0.000000 3.843407 5.240792 4.783670 4.574966 1.500711 2.320956 0.000000 2.423007 2.401071 2.478912 4.196926 2.454758 1.571070 2.899744 0.000000 4.421833 4.229859 3.344646 5.163632 2.440421 1.570587 2.469832 2.611471 0.000000 4.452742 5.404819 4.405821 4.743968 2.439851 2.471363 1.571602 3.298419 1.566460 0.000000 2.494865 4.922249 4.403449 3.253133 2.453451 2.891560 1.549316 2.564069 3.266447 2.587901 0.000000 1.497479 3.658848 2.954450 2.764043 2.919051 2.539516 2.539426 1.540752 2.971408 2.983780 1.542447 0.000000 5.626322 5.484873 5.791755 6.903006 1.491335 2.505019 2.512667 3.802965 3.131086 3.126004 3.801086 4.392003 0.000000 2.985724 1.396108 1.253982 4.583100 3.815293 2.546485 4.258945 1.519784 3.179663 4.248095 3.895173 2.521222 5.001805 0.000000 6.286983 5.374090 6.231298 7.906606 2.479469 3.105359 3.839416 4.269071 4.082555 4.475998 4.883518 5.228697 1.514305 5.279196 0.000000 1.399477 4.987728 4.110017 1.256982 5.264637 4.976416 4.650229 3.688688 5.276524 5.086077 3.196596 2.462504 6.745289 4.047731 7.552447 0.000000 7.388025 5.891593 6.805208 8.997785 3.633593 3.910838 4.952974 5.183201 4.667870 5.283981 6.084032 6.284577 2.545544 5.934584 1.356369 8.666980 0.000000 4.929886 1.484175 2.730381 6.584667 5.863364 4.565539 6.589956 3.775038 5.247481 6.547015 6.263012 4.884718 6.801865 2.437476 6.617286 5.878074 6.939380 0.000000 2.397757 5.601222 5.043227 2.441899 6.480318 6.198140 6.000002 4.767930 6.659592 6.550012 4.497790 3.782744 7.963072 4.942906 8.626089 1.492426 9.754262 6.324629 0.000000 3.701369 6.896117 6.090229 2.888611 7.707674 7.444115 7.056924 6.069442 7.731728 7.497284 5.550039 4.953323 9.183729 6.178531 9.941253 2.495467 11.080166 7.494012 1.419265 0.000000 2.772406 5.285036 5.313992 3.713893 6.681853 6.393608 6.496908 4.872900 7.139904 7.215410 5.046101 4.268530 8.129140 4.977960 8.557470 2.548347 9.662887 5.966450 1.419328 2.457450 0.000000 4.848191 7.758123 7.171266 4.297428 8.905930 8.643870 8.345726 7.199363 9.036432 8.859691 6.817790 6.209384 10.380675 7.221113 11.040238 3.797722 12.182670 8.234875 2.450497 1.409631 2.833330 0.000000 4.183352 6.372347 6.526639 4.888985 8.036850 7.759936 7.879191 6.226371 8.537165 8.623447 6.415191 5.679384 9.462941 6.227455 9.815847 3.831965 10.912930 6.877282 2.448731 2.828886 1.410962 2.452233 0.000000 5.041676 7.532200 7.362311 5.124511 9.052012 8.783449 8.707662 7.267685 9.393905 9.359911 7.189003 6.514427 10.507142 7.243650 10.985723 4.319861 12.108748 7.962467 2.828122 2.446793 2.449984 1.415697 1.415450 0.000000 4.600780 3.052865 3.590358 6.199146 2.142146 1.102508 3.303396 2.193670 2.246679 3.403092 3.933200 3.491348 2.644911 2.749763 2.704749 5.845617 3.231091 4.228797 6.960630 8.258106 6.989971 9.390867 8.300588 9.411343 0.000000 4.651961 6.272579 5.883695 5.197879 2.146481 3.302645 1.103892 3.939437 3.403011 2.242881 2.182331 3.495114 2.653142 5.343840 4.056874 5.345818 5.197919 7.651853 6.646415 7.627619 7.164604 8.898153 8.505736 9.289439 4.176256 0.000000 2.576432 2.428919 3.307618 4.711328 2.611549 2.163560 3.332975 1.102522 3.527303 4.102439 2.898658 2.179232 3.882302 2.146103 4.070143 3.970213 5.067331 3.902727 4.811437 6.197419 4.629854 7.200108 5.908066 7.078894 2.496965 4.221418 0.000000 4.251062 3.977517 2.558793 4.784640 3.359715 2.230729 3.246743 2.703130 1.103558 2.236225 3.643063 2.940564 4.204140 2.786112 5.056823 4.954824 5.584498 4.780457 6.309142 7.304612 6.860057 8.601859 8.229022 9.011455 2.825331 4.242752 3.765820 0.000000 5.497116 4.779489 4.048091 6.241783 2.972152 2.207921 3.224808 3.510807 1.104253 2.218330 4.267593 4.059882 3.151078 3.918475 3.964636 6.375219 4.245766 5.667506 7.748349 8.822677 8.190226 10.123391 9.579024 10.463461 2.432222 3.979852 4.328945 1.777637 0.000000 4.304233 5.768291 4.383369 4.063306 3.361959 3.254725 2.228522 3.684907 2.233893 1.104063 2.679421 2.963227 4.200165 4.471685 5.547881 4.641362 6.375144 6.816844 6.133483 6.921173 6.984590 8.317211 8.370380 8.960519 4.248928 2.816522 4.579374 2.411235 2.974172 0.000000 5.534160 6.317111 5.366935 5.718810 2.967099 3.217349 2.215625 4.293830 2.218174 1.104428 3.494125 4.073040 3.138017 5.227025 4.555317 6.137819 5.217895 7.432015 7.606445 8.512899 8.288987 9.885654 9.694458 10.417513 3.968563 2.437086 5.033371 2.979260 2.362707 1.779810 0.000000 2.853553 5.798140 4.951036 2.750922 3.429416 3.848754 2.199108 3.500144 3.886033 2.903975 1.104351 2.173106 4.657344 4.664460 5.862296 3.052782 7.049999 7.055201 4.379233 5.197200 5.186080 6.514376 6.505557 7.079241 4.929372 2.523892 3.918141 4.128065 4.883226 2.606681 3.712686 0.000000 2.617581 5.115327 5.041216 3.768053 2.659285 3.369621 2.169241 2.912169 4.109167 3.528370 1.105058 2.171805 3.933346 4.325708 4.817884 3.428471 6.115477 6.526286 4.470168 5.589136 4.785273 6.730474 6.080797 6.941789 4.266077 2.501200 2.817540 4.567556 5.051708 3.750864 4.336618 1.795470 0.000000 2.103289 4.004272 2.600968 2.444306 3.551835 2.933607 2.946109 2.187022 2.791293 2.814717 2.191740 1.104974 4.925343 2.665675 5.874535 2.561334 6.815125 5.010592 3.986309 4.960760 4.717749 6.290321 6.101086 6.774844 3.892179 3.912796 3.086332 2.427978 3.874141 2.471093 3.900678 2.424881 3.079775 0.000000 6.026422 6.395742 6.665158 7.168155 2.093523 3.417456 2.672539 4.539773 3.954692 3.537105 3.944839 4.867590 1.109115 5.871890 2.147188 7.057710 3.199143 7.768657 8.253488 9.420629 8.453241 10.607913 9.761197 10.762559 3.700665 2.345951 4.528984 5.031722 4.043456 4.530109 3.404545 4.667919 3.925659 5.452541 0.000000 6.200142 5.880843 5.898269 7.244390 2.194187 2.778099 2.865236 4.275648 2.857138 2.902172 4.322904 4.829084 1.116635 5.295874 2.160976 7.237377 2.664310 7.077346 8.548769 9.716167 8.830581 10.973463 10.199900 11.192740 2.873680 3.018254 4.587406 3.946433 2.541647 3.997055 2.612416 5.059003 4.685918 5.136454 1.788631 0.000000 6.058317 5.235917 6.390987 7.873939 2.728438 3.434055 4.126122 4.243656 4.686621 5.043495 4.884673 5.219570 2.213963 5.304239 1.099687 7.370111 2.134197 6.532983 8.300611 9.649755 8.081726 10.657841 9.265540 10.487560 3.066588 4.335388 3.766952 5.588339 4.765883 6.050735 5.281769 5.910534 4.586357 6.025121 2.597636 3.117417 0.000000 7.842326 6.329359 6.946682 9.255980 3.996222 4.141760 5.136956 5.576160 4.531343 5.162148 6.415670 6.609461 2.814410 6.237534 2.146340 9.054746 1.097681 7.285912 10.237269 11.518687 10.265468 12.685118 11.562160 12.706781 3.507343 5.372777 5.661350 5.436746 3.878725 6.243059 4.922069 7.303985 6.613099 6.982657 3.492374 2.469367 3.120131 0.000000 8.027932 6.192222 7.399284 9.793031 4.516009 4.714087 5.911767 5.828762 5.601978 6.313302 6.929513 7.044170 3.542555 6.464872 2.144192 9.359168 1.095678 7.140543 10.349179 11.713211 10.123246 12.746314 11.306355 12.562983 3.902151 6.170908 5.571287 6.448617 5.191929 7.392959 6.299407 7.939856 6.861065 7.633219 4.121647 3.757463 2.485646 1.867737 0.000000 5.635827 2.059374 3.795596 7.466804 6.381796 5.190169 7.269831 4.458767 6.051115 7.361069 6.970206 5.675322 7.213862 3.315572 6.806911 6.654476 7.044972 1.098799 6.971179 8.174986 6.414684 8.804471 7.203613 8.370617 4.695477 8.288870 4.348642 5.707274 6.403058 7.723293 8.214968 7.831156 7.098202 5.938864 8.171464 7.563145 6.611956 7.484670 7.078294 0.000000 5.531399 2.134720 2.710929 6.973722 6.023861 4.608178 6.731361 4.119625 5.024535 6.447090 6.596883 5.241052 6.836515 2.729494 6.688081 6.434898 6.851078 1.102996 7.036978 8.155407 6.841023 8.980962 7.809816 8.827414 4.196175 7.807295 4.459160 4.478285 5.275816 6.722069 7.242303 7.363642 7.002066 5.194609 7.868106 6.939379 6.776332 7.039496 7.088817 1.817526 0.000000 4.752845 2.131318 2.717770 6.208105 6.441981 5.166305 6.976378 4.137749 5.735406 6.917160 6.437470 4.958840 7.524073 2.730468 7.476992 5.488949 7.902779 1.102802 5.768650 6.824654 5.428667 7.481991 6.237873 7.222392 5.022937 8.051321 4.317709 5.126416 6.278601 7.022826 7.872550 7.107827 6.721055 4.983504 8.441644 7.815390 7.362278 8.245941 8.156848 1.817305 1.796687 0.000000 4.039175 7.361552 6.240065 2.543784 7.826861 7.577671 6.996364 6.327756 7.652417 7.284146 5.548529 5.055323 9.279081 6.473027 10.174719 2.665716 11.307535 7.971450 2.167482 1.095055 3.439517 2.189925 3.923664 3.448924 8.470326 7.522441 6.612049 7.189251 8.731692 6.576392 8.244370 5.011102 5.746366 4.872429 9.486740 9.716679 9.985096 11.658633 12.019383 8.749394 8.518111 7.318163 0.000000 2.406610 4.439091 4.842942 4.019294 5.950181 5.653130 5.977645 4.133404 6.574789 6.777385 4.636841 3.812949 7.356114 4.290274 7.654750 2.763913 8.732401 5.234387 2.173754 3.442855 1.093423 3.926652 2.185022 3.446882 6.150541 6.684740 3.729859 6.384212 7.581750 6.706616 7.845227 5.003118 4.293340 4.440372 7.727598 8.104256 7.131819 9.382934 9.136685 5.601164 6.159089 4.845941 4.331500 0.000000 5.825127 8.772956 8.043797 4.958980 9.850858 9.597734 9.196966 8.185498 9.891404 9.645681 7.676502 7.122811 11.322294 8.187409 12.042349 4.669060 13.191639 9.196166 3.443135 2.174438 3.928660 1.095331 3.444901 2.181128 10.378306 9.709250 8.240620 9.419356 10.976978 9.021432 10.643081 7.264164 7.634000 7.111827 11.520951 11.880667 11.686337 13.664007 13.783271 9.791761 9.902090 8.398177 2.527319 5.021979 0.000000 4.826321 6.500016 7.004302 5.851643 8.422825 8.149878 8.436772 6.621955 9.072106 9.259474 7.035309 6.290815 9.793789 6.584037 9.987501 4.719435 11.046883 6.942465 3.441636 3.924359 2.174789 3.444441 1.095475 2.180023 8.574427 9.065157 6.154980 8.810162 10.074691 9.109529 10.327755 7.251213 6.597664 6.814441 10.107717 10.589016 9.348330 11.766116 11.339106 7.102227 7.949448 6.345824 5.019130 2.519018 4.349443 0.000000 6.110585 8.417460 8.345471 6.199048 10.085389 9.821092 9.775226 8.293004 10.466720 10.451375 8.256509 7.591867 11.528471 8.223740 11.954629 5.415718 13.071417 8.761224 3.924046 3.439238 3.441874 2.180841 2.180591 1.095924 10.412272 10.340027 8.053183 10.077021 11.530016 10.056204 11.509056 8.149023 7.963590 7.862942 11.773696 12.239305 11.410758 13.700788 13.482404 9.092631 9.655060 7.985765 4.357469 4.353311 2.512044 2.510284 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="-1.226866"
                                 y3="-0.301376"
                                 z3="0.180059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.806812"
                                 y3="2.945045"
                                 z3="-0.011819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.330224"
                                 y3="1.819357"
                                 z3="-1.992237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.182066"
                                 y3="-1.744592"
                                 z3="-1.387468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.817689"
                                 y3="-0.975569"
                                 z3="0.729106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.537853"
                                 y3="0.159344"
                                 z3="-0.204458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.155623"
                                 y3="-2.119117"
                                 z3="0.017698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.034139"
                                 y3="0.554978"
                                 z3="0.020436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.799415"
                                 y3="-0.40977"
                                 z3="-1.64475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5563"
                                 y3="-1.949741"
                                 z3="-1.492501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.62903"
                                 y3="-1.967821"
                                 z3="0.234501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.130344"
                                 y3="-0.633996"
                                 z3="-0.358261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.267159"
                                 y3="-1.186065"
                                 z3="1.009829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.671321"
                                 y3="1.791092"
                                 z3="-0.785869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.819809"
                                 y3="-0.082893"
                                 z3="1.88773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.313715"
                                 y3="-0.921574"
                                 z3="-0.446558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.958537"
                                 y3="0.610002"
                                 z3="1.636868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.518262"
                                 y3="4.222574"
                                 z3="-0.709985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.617005"
                                 y3="-0.487368"
                                 z3="0.136739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.805897"
                                 y3="-1.042416"
                                 z3="-0.404345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.693097"
                                 y3="0.451514"
                                 z3="1.198438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.061209"
                                 y3="-0.661009"
                                 z3="0.111195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.951926"
                                 y3="0.829768"
                                 z3="1.711359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.13659"
                                 y3="0.275556"
                                 z3="1.170139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.177341"
                                 y3="1.022187"
                                 z3="0.0447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.495726"
                                 y3="-3.078614"
                                 z3="0.444634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.923521"
                                 y3="0.785086"
                                 z3="1.092989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.136157"
                                 y3="0.052179"
                                 z3="-2.396103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.838959"
                                 y3="-0.199105"
                                 z3="-1.951901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.76415"
                                 y3="-2.319148"
                                 z3="-2.167033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.474131"
                                 y3="-2.521608"
                                 z3="-1.716813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.081082"
                                 y3="-2.803116"
                                 z3="-0.23627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.427148"
                                 y3="-1.979005"
                                 z3="1.320904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.030518"
                                 y3="-0.708072"
                                 z3="-1.456221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.342161"
                                 y3="-2.149526"
                                 z3="1.55412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.894684"
                                 y3="-1.281422"
                                 z3="0.091138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.224674"
                                 y3="0.134063"
                                 z3="2.78665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.562073"
                                 y3="0.420593"
                                 z3="0.739778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.324353"
                                 y3="1.381271"
                                 z3="2.323769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.682009"
                                 y3="4.999724"
                                 z3="0.049347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.198484"
                                 y3="4.352284"
                                 z3="-1.568515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.523657"
                                 y3="4.229541"
                                 z3="-1.071271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.720513"
                                 y3="-1.763673"
                                 z3="-1.223884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.769866"
                                 y3="0.872421"
                                 z3="1.605935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.97771"
                                 y3="-1.08955"
                                 z3="-0.308483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.011542"
                                 y3="1.554627"
                                 z3="2.530561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.112657"
                                 y3="0.572017"
                                 z3="1.570706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" 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/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h3-8,14-17H,1,9-12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,24,22,23,20,21,10,9,13,11,19,7,6,12,8,16,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,18.3,19.3,21.1,22.1/rA:47OOO1O1NCCCCCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s13;s1s4;s15;s2;s16;s19;s19;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4086183 0.1240015 0.1116974</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= 15345 LenP2D= 47477.</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= 1.04D-03 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">-1091.60739354377</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.73468318686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127289643094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.77483275618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040149569313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.32302100762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.451811748554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.00847376309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.685452755463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.03757132618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029097563098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04103557768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003464251492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04136406977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000328492094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04141759311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053523335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04142621148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008618378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04168628970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260078217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04168646091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04168689375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000432843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04168711238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04168714242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04168714433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04168714467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04168714472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.04168714464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000080</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">-1092.04168714</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">1.086672630647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.699197325254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.444648397421e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854290109.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267940 IEndB=      267940 NGot=   939524096 MDV=    97053796</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97053796 LenY=    96971559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 939523336 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=854036042.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 3.92D+02 8.05D+00.</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= 1.10D+02 3.76D+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= 4.03D-01 7.21D-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= 1.31D-04 8.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.80D-08 1.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.55D-12 1.60D-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= 8.50D-16 2.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 658 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 219.93 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">288.027 2.287 196.815 -3.403 28.356 174.937</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">436.963 17.080 340.685 -6.219 88.431 354.122</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">PT5760.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T23:10:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.80890 -18.80003 -18.76129 -18.75340 -13.99240 -10.02679 -10.02391 -9.95965 -9.95052 -9.93582 -9.93066 -9.92803 -9.92601 -9.91947 -9.91819 -9.91516 -9.91465 -9.91443 -9.91396 -9.90910 -9.89827 -9.89467 -9.89419 -9.89321 -1.00888 -1.00040 -0.93062 -0.92371 -0.86222 -0.78617 -0.74955 -0.71648 -0.70483 -0.69126 -0.68292 -0.68099 -0.66077 -0.62225 -0.59985 -0.59179 -0.56081 -0.54921 -0.52755 -0.51214 -0.50727 -0.49824 -0.48684 -0.47586 -0.46688 -0.44123 -0.43832 -0.42726 -0.41791 -0.41444 -0.41309 -0.40827 -0.39961 -0.39473 -0.39055 -0.38568 -0.38303 -0.38045 -0.37451 -0.36857 -0.36413 -0.35902 -0.35381 -0.33832 -0.33133 -0.32186 -0.32005 -0.31722 -0.31388 -0.30867 -0.30455 -0.29780 -0.29617 -0.29007 -0.27864 -0.27620 -0.25822 -0.24956 -0.23473 -0.23421 -0.23385 -0.22737 -0.22382 -0.17593</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.08362 -0.04883 -0.04421 -0.03163 0.00568 0.03971 0.04671 0.07843 0.08797 0.09301 0.09592 0.10154 0.10508 0.10698 0.11019 0.11314 0.12154 0.12513 0.12682 0.12998 0.13438 0.13835 0.14636 0.14935 0.15116 0.15543 0.15971 0.16414 0.16526 0.16570 0.16924 0.17734 0.18059 0.18881 0.18928 0.19400 0.19945 0.20306 0.20709 0.21081 0.21761 0.22569 0.22822 0.23276 0.24364 0.24539 0.25446 0.25675 0.26414 0.26710 0.27423 0.27544 0.28059 0.28465 0.28553 0.29160 0.29349 0.30474 0.31181 0.31760 0.32035 0.32457 0.32937 0.33774 0.33963 0.34891 0.35079 0.35707 0.36283 0.36463 0.36791 0.37383 0.38131 0.38498 0.39065 0.39241 0.40017 0.40146 0.40742 0.41224 0.42009 0.42517 0.42592 0.43237 0.44432 0.44527 0.46319 0.46673 0.47470 0.47960 0.48613 0.48919 0.49325 0.50147 0.50965 0.52471 0.53635 0.53956 0.54646 0.54956 0.55701 0.58257 0.59204 0.59806 0.60786 0.61592 0.62302 0.64730 0.65572 0.66371 0.69501 0.70138 0.71079 0.72411 0.73306 0.75574 0.76281 0.78816 0.79569 0.81303 0.82735 0.83967 0.84672 0.85815 0.87363 0.87795 0.89238 0.90397 0.91864 0.92498 0.94411 0.94897 0.95928 0.97024 0.98096 0.99394 1.01009 1.01511 1.03289 1.04549 1.04741 1.05076 1.05520 1.06814 1.07789 1.09617 1.10341 1.10567 1.11650 1.12992 1.16324 1.17480 1.18250 1.19240 1.20083 1.21815 1.22877 1.25162 1.26156 1.27428 1.27968 1.30132 1.32692 1.37885 1.39610 1.43639 1.48524 1.52423 1.56831 1.59037 1.68379 1.71624 1.77266 1.83766 22.28586 22.39921 22.43594 22.48119 22.50627 22.52560 22.54817 22.58667 22.59220 22.60367 22.61503 22.63744 22.66269 22.67507 22.68273 22.68893 22.69670 22.70761 22.76835 31.56119 41.50641 41.54769 41.56375 41.58202</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">-0.309908 -0.261574 -0.238607 -0.255049 -0.079644 -0.174713 -0.130366 -0.241395 -0.505168 -0.487614 -0.495388 -0.017803 -0.438565 0.193489 -0.047225 0.208460 -0.582548 -0.506844 0.206037 -0.339239 -0.342350 -0.223753 -0.220531 -0.223554 0.268399 0.231248 0.288159 0.256786 0.228317 0.229473 0.231628 0.238150 0.226921 0.274212 0.220746 0.192916 0.236972 0.218137 0.218533 0.233758 0.239585 0.245191 0.269670 0.270491 0.232717 0.230330 0.231510</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">-0.309908 -0.261574 -0.238607 -0.255049 -0.079644 0.093686 0.100882 0.046764 -0.020065 -0.026513 -0.030317 0.256409 -0.024903 0.193489 0.189747 0.208460 -0.145878 0.211691 0.206037 -0.069569 -0.071859 0.008965 0.009800 0.007956</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.61823346e-01 5.72218386e-01 7.43111940e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88026555e+02 2.28716565e+00 1.96814851e+02 -3.40333585e+00 2.83557384e+01 1.74936619e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.1608 -2.0783 -0.0006 -0.0004 0.0007 4.6489 21.0564 28.2359 31.6776</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">20.9488 28.2198 31.6379 37.5654 57.8514 65.9486 69.9020 87.1599 93.8467 106.1517 118.3496 143.5947 155.4410 175.4905 188.7243 215.2943 226.6110 246.7187 274.7460 288.0139 309.0190 331.0807 367.0215 386.3125 404.3307 420.7448 429.3240 451.2379 466.1038 489.2512 511.9428 595.2151 609.2308 614.1472 666.6982 673.0346 680.0427 701.8667 704.1675 738.6483 758.1408 780.9158 795.4904 804.3968 810.8464 844.2605 851.8660 858.9079 865.0663 909.7712 920.3324 943.5312 945.5056 954.1801 954.3900 969.8380 982.7186 990.5373 995.8722 996.7143 1007.9158 1010.8425 1019.6998 1029.8153 1041.8603 1051.6507 1060.3795 1084.2825 1087.0297 1093.3169 1113.5710 1124.2119 1138.9655 1149.2154 1153.3707 1162.5379 1173.4307 1181.5488 1186.0585 1208.8257 1220.7185 1233.1280 1241.8909 1244.9260 1265.4384 1274.3710 1279.3842 1287.8363 1299.0933 1307.3215 1314.7172 1317.9581 1329.9989 1358.4238 1359.0979 1372.5379 1389.4903 1422.1509 1429.1776 1437.9411 1451.9886 1459.5540 1463.2443 1464.0087 1475.2286 1477.4876 1491.3137 1583.8218 1611.2121 1618.6139 1633.0840 1658.8726 2888.6641 2992.8719 3004.9284 3006.4720 3012.1172 3019.5639 3038.2350 3046.0366 3060.6234 3062.6699 3068.9992 3079.8108 3085.5186 3086.1630 3106.8885 3107.3799 3128.9938 3142.0438 3150.4663 3154.6519 3166.8695 3178.8924 3196.3436</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">5.0843 4.8414 4.2386 4.8852 4.1320 5.4517 3.6436 3.2481 1.3528 2.7827 3.1000 3.6677 4.6194 2.6663 3.7828 4.9100 3.6331 3.4825 5.0642 2.9845 3.1972 5.5250 2.9807 3.8597 2.8306 3.2941 3.2170 3.9136 3.4483 4.1316 3.4973 3.9895 1.7165 6.3679 6.2622 4.5198 5.0755 1.7593 3.9893 4.0239 4.7900 2.4746 2.2113 3.9598 2.9234 2.9979 2.1809 3.6331 1.2469 2.9537 1.8431 1.8082 3.2595 1.5253 1.4287 3.4313 2.3974 6.2508 1.4412 2.4450 1.3275 1.1910 2.9075 1.9648 2.1257 2.7310 2.5859 2.4720 1.8178 2.9918 1.2707 2.2242 1.6204 1.4474 2.2789 1.6246 1.0571 1.1464 1.4337 1.4171 1.2376 1.4019 1.3641 3.3587 1.3361 1.2797 1.4304 1.3444 1.5224 1.3484 1.3232 1.3804 1.3670 1.4693 1.4176 1.4843 10.0716 1.1950 1.2021 2.2458 1.0500 1.0889 1.0848 1.0515 1.0785 2.2909 1.0902 6.9388 6.2324 9.8562 9.0741 4.6858 1.0673 1.0897 1.0295 1.0603 1.0603 1.0632 1.0850 1.0868 1.0929 1.0964 1.0875 1.1031 1.1020 1.0615 1.1045 1.0943 1.0855 1.0892 1.1048 1.0940 1.0980 1.0974 1.1140</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0013 0.0023 0.0025 0.0041 0.0081 0.0140 0.0105 0.0145 0.0070 0.0185 0.0256 0.0446 0.0658 0.0484 0.0794 0.1341 0.1099 0.1249 0.2252 0.1459 0.1799 0.3568 0.2366 0.3394 0.2726 0.3436 0.3494 0.4695 0.4414 0.5827 0.5400 0.8327 0.3754 1.4151 1.6400 1.2063 1.3829 0.5106 1.1655 1.2935 1.6221 0.8891 0.8244 1.5096 1.1325 1.2590 0.9325 1.5792 0.5498 1.4404 0.9198 0.9484 1.7169 0.8182 0.7667 1.9015 1.3641 3.6135 0.8421 1.4311 0.7946 0.7170 1.7812 1.2277 1.3595 1.7796 1.7131 1.7123 1.2656 2.1071 0.9284 1.6562 1.2385 1.1263 1.7861 1.2937 0.8576 0.9429 1.1883 1.2200 1.0866 1.2560 1.2395 3.0670 1.2606 1.2245 1.3795 1.3137 1.5138 1.3578 1.3475 1.4127 1.4247 1.5975 1.5428 1.6474 11.4567 1.4240 1.4466 2.7359 1.3043 1.3667 1.3684 1.3279 1.3829 2.9465 1.4285 10.2552 9.5326 15.2141 14.2584 7.5973 5.2470 5.7510 5.4771 5.6466 5.6680 5.7116 5.9008 5.9409 6.0317 6.0595 6.0350 6.1648 6.1815 5.9567 6.2813 6.2253 6.2614 6.3354 6.4610 6.4145 6.4878 6.5341 6.7058</array>
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                        z3="1.672558"/>
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                        id="a38"
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                        z3="-0.810676"/>
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                        id="a39"
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                        z3="-2.472901"/>
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                        id="a40"
                        x3="1.199064"
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                        id="a41"
                        x3="1.694681"
                        y3="-4.40733"
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                        z3="0.724034"/>
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                        id="a47"
                        x3="-6.93033"
                        y3="-1.001975"
                        z3="-1.500487"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H23NO4/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h3-8,14-17H,1,9-12H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,24,22,23,20,21,10,9,13,11,19,7,6,12,8,16,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,18.3,19.3,21.1,22.1/rA:47OOO1O1NCCCCCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s13;s1s4;s15;s2;s16;s19;s19;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
