<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226492</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8148"
                        y3="-0.0843"
                        z3="-1.4002"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0156"
                        y3="0.9129"
                        z3="-2.3706"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.0690"
                        y3="1.2483"
                        z3="0.7066"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.1854"
                        y3="0.0372"
                        z3="-0.0732"/>
                  <atom elementType="C" id="a5" x3="0.5272" y3="2.4186" z3="0.0473"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.5122"
                        y3="1.4329"
                        z3="0.9134"/>
                  <atom elementType="C" id="a7" x3="0.3125" y3="3.6869" z3="0.8748"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7936"
                        y3="2.6689"
                        z3="1.7694"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1668"
                        y3="3.9184"
                        z3="1.1616"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4331"
                        y3="-1.2076"
                        z3="0.6018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7011"
                        y3="-0.2026"
                        z3="-0.2398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5238"
                        y3="0.3752"
                        z3="-1.4100"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.4937"
                        y3="-1.2353"
                        z3="1.9690"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1378"
                        y3="-0.7939"
                        z3="-1.3955"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.8875"
                        y3="-2.2173"
                        z3="-0.2029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5319"
                        y3="0.1876"
                        z3="0.7766"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.0517"
                        y3="-2.3592"
                        z3="2.5784"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5075"
                        y3="-1.0111"
                        z3="-1.5459"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.4455"
                        y3="-3.3411"
                        z3="0.4063"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.9016"
                        y3="-0.0294"
                        z3="0.6262"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.5275"
                        y3="-3.4120"
                        z3="1.7971"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.3892"
                        y3="-0.6289"
                        z3="-0.5351"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.5471"
                        y3="0.0965"
                        z3="-2.6165"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.9434"
                        y3="-0.4609"
                        z3="-2.4388"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0753"
                        y3="2.6495"
                        z3="-0.9224"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.6046"
                        y3="2.3412"
                        z3="-0.1188"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0223"
                        y3="0.6019"
                        z3="1.4050"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.0561"
                        y3="1.6387"
                        z3="-0.0139"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.7234"
                        y3="4.5532"
                        z3="0.3434"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.8611"
                        y3="3.6040"
                        z3="1.8218"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.3960"
                        y3="2.5130"
                        z3="2.7804"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.8754"
                        y3="2.8142"
                        z3="1.8712"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.2892"
                        y3="4.7689"
                        z3="1.8412"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.6859"
                        y3="4.1736"
                        z3="0.2295"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.1049"
                        y3="-0.4481"
                        z3="2.6063"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.4743"
                        y3="-1.1326"
                        z3="-2.1832"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.7810"
                        y3="-2.2282"
                        z3="-1.2824"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.1831"
                        y3="0.6307"
                        z3="1.7033"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.1086"
                        y3="-2.4182"
                        z3="3.6614"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.8869"
                        y3="-1.4854"
                        z3="-2.4463"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.8021"
                        y3="-4.1679"
                        z3="-0.2011"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.5879"
                        y3="0.2619"
                        z3="1.4159"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.9572"
                        y3="-4.2894"
                        z3="2.2716"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.4553"
                        y3="-0.8010"
                        z3="-0.6507"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.6023"
                        y3="1.1648"
                        z3="-2.8532"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.0384"
                        y3="-0.4317"
                        z3="-3.4304"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.5330"
                        y3="-0.3381"
                        z3="-3.3514"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.9033"
                        y3="-1.5251"
                        z3="-2.1835"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.4571"
                        y3="0.0442"
                        z3="-1.6141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C21H25NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</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/C21H25NO2/c1-2-24-20(23)21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)22-16-10-5-11-17-22/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,9,17,19,18,20,7,8,13,15,14,16,5,6,10,11,12,4,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s1s2s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24227.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=000226492.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226492</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">12 23 12 4 5 6 10 11 12 7 25 26 8 27 28 9 29 30 9 31 32 33 34 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 24 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3704 1.4312 1.2259 1.4627 1.4696 1.4696 1.5452 1.5436 1.5506 1.5295 1.0945 1.0929 1.5296 1.092 1.0946 1.5245 1.0962 1.0976 1.5243 1.0975 1.0963 1.0955 1.097 1.3688 1.3688 1.3697 1.3695 1.3949 1.0849 1.3949 1.0842 1.3948 1.0848 1.3949 1.0848 1.3947 1.0861 1.3947 1.0861 1.395 1.0861 1.3949 1.086 1.0861 1.0861 1.5139 1.0956 1.0955 1.0934 1.0951 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">12 4 4 5 3 3 3 10 10 11 3 3 3 7 7 25 3 3 3 8 8 27 5 5 5 9 9 29 6 6 6 9 9 31 7 7 7 8 8 33 4 4 13 4 4 14 1 1 2 10 10 17 11 11 18 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 24 24 45 23 23 23 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">23 5 6 6 10 11 12 11 12 12 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 13 15 15 14 16 16 2 4 4 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 24 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">115.696 110.4641 110.4766 111.1926 111.3771 110.913 101.5126 108.3631 111.6626 112.9506 111.1415 113.452 114.3135 104.2674 106.2206 106.6984 111.157 115.2459 113.1034 106.0847 103.3419 106.999 111.34 109.9023 109.5123 109.5669 109.5214 106.8934 111.3205 109.5171 109.9145 109.5591 109.5215 106.905 110.4592 110.0598 109.5509 110.0645 109.5672 107.0748 118.0562 118.0552 123.8886 118.1135 118.1201 123.7664 124.5549 110.5872 124.745 118.0575 123.7923 118.1213 118.1162 123.5588 118.2901 118.0596 124.0456 117.7633 118.1208 123.7333 118.1236 119.9946 120.0225 119.9811 119.9953 120.025 119.9777 119.9944 120.0284 119.9703 119.9907 120.025 119.9829 120.0052 120.0023 119.9917 120.0107 119.9993 119.9897 109.0051 109.4245 109.4434 109.749 109.7521 109.4518 110.9787 110.5717 110.563 108.872 108.8938 106.8482</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">23 23 12 12 12 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 11 11 12 12 3 3 10 10 12 12 3 3 10 10 11 11 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 15 15 4 4 13 13 4 4 16 16 4 4 14 14 10 10 35 35 11 11 36 36 10 10 37 37 11 11 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 45 45 45 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">12 12 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">2 4 24 45 46 10 11 12 10 11 12 7 25 26 7 25 26 8 27 28 8 27 28 13 15 13 15 13 15 14 16 14 16 14 16 1 2 1 2 1 2 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 47 48 49 47 48 49 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">0.007 -176.2803 179.9982 -59.9746 59.956 -179.9999 59.2197 -61.0346 -56.5485 -177.3289 62.4168 -178.0139 64.8709 -57.7916 58.9505 -58.1648 179.1728 178.0046 57.2777 -66.2662 -58.9669 -179.6938 56.7623 -32.2669 147.7522 89.9971 -89.9837 -144.9785 35.0407 -147.4545 32.5702 89.9986 -89.9767 -34.2609 145.7637 -92.486 91.2352 26.2751 -150.0037 148.7081 -27.5707 -55.7945 -177.3849 65.4747 66.7949 -54.7954 -171.9359 179.2988 57.7085 -59.432 55.8106 -65.4965 177.339 -178.2057 60.4872 -56.6773 -65.8044 172.8885 55.724 52.3166 174.0557 -68.4682 174.1019 -64.159 53.3171 -68.9472 52.7919 170.2679 -52.3127 -174.049 68.4624 68.9698 -52.7665 -170.2551 -174.0698 64.1939 -53.2947 -179.9821 -1.9789 -0.0025 178.0007 179.9844 4.2554 0.0048 -175.7242 -179.9761 -2.1669 -0.0022 177.8069 179.9845 1.7405 0.0106 -178.2334 0.0023 179.5161 -178.1161 1.3977 -0.0012 179.4823 -177.9279 1.5556 -0.0069 -179.0505 175.9942 -3.0494 -0.0156 -179.5876 178.3286 -1.2435 -0.0046 179.6773 -179.5186 0.1633 -0.0041 179.7953 -179.4878 0.3115 0.007 -179.675 179.0511 -0.6308 0.0126 -179.7867 179.5849 -0.2145 179.9336 -59.1411 58.9866 60.1071 -178.9676 -60.8399 -60.215 60.7104 178.8381</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">286</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 18915 NPrTT= 95845 LenC2= 17201 LenP2D= 54354.</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= 290 RedAO= T EigKep= 7.16D-04 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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 16 out of a maximum of 286</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="141">0.00068 0.00557 0.00583 0.00642 0.00717 0.00948 0.00986 0.01171 0.01573 0.01590 0.01984 0.02091 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02163 0.02206 0.02228 0.02232 0.02271 0.02305 0.02323 0.02329 0.02427 0.02456 0.02577 0.02706 0.03198 0.04062 0.04414 0.04556 0.04571 0.04999 0.05063 0.05371 0.05478 0.05675 0.05702 0.05803 0.05991 0.06219 0.06727 0.07309 0.07974 0.08005 0.08029 0.08064 0.08639 0.08889 0.09112 0.09385 0.09878 0.11184 0.12024 0.12296 0.13557 0.15042 0.15452 0.15949 0.15982 0.15991 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16012 0.16030 0.16079 0.16890 0.17560 0.18625 0.21353 0.21792 0.21996 0.22001 0.22021 0.22055 0.22311 0.22987 0.23605 0.24670 0.25378 0.25534 0.27376 0.28078 0.28272 0.28788 0.29137 0.29792 0.30684 0.30898 0.33037 0.33258 0.33926 0.33968 0.33984 0.34041 0.34107 0.34128 0.34177 0.34196 0.34228 0.34251 0.34323 0.34413 0.34492 0.34551 0.34597 0.34927 0.35208 0.35263 0.35267 0.35268 0.35272 0.35278 0.35302 0.35386 0.35462 0.35718 0.36404 0.37765 0.42521 0.42563 0.43075 0.43641 0.44323 0.46189 0.46486 0.46583 0.46882 0.49126 0.49749 0.50399 0.50928 0.51359 0.90272</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00230148D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00113086 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000056 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="276">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 R50 R51 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 A90 A91 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>
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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">0.000020 0.000004 0.007985 0.001131</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.566920e-08</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="51">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 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">12 23 12 4 5 6 10 11 12 7 25 26 8 27 28 9 29 30 9 31 32 33 34 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 24 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3979 1.4969 1.2567 1.5064 1.4907 1.4909 1.5502 1.5521 1.5567 1.5437 1.1165 1.101 1.5432 1.1009 1.1172 1.5462 1.1071 1.1077 1.5459 1.108 1.1073 1.1066 1.1099 1.4164 1.4161 1.4154 1.4183 1.4117 1.0953 1.4134 1.0935 1.411 1.0953 1.41 1.0954 1.4134 1.0961 1.4125 1.096 1.4141 1.096 1.4147 1.096 1.0958 1.0958 1.5251 1.1052 1.1053 1.1055 1.1033 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">12 4 4 5 3 3 3 10 10 11 3 3 3 7 7 25 3 3 3 8 8 27 5 5 5 9 9 29 6 6 6 9 9 31 7 7 7 8 8 33 4 4 13 4 4 14 1 1 2 10 10 17 11 11 18 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 24 24 45 23 23 23 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">23 5 6 6 10 11 12 11 12 12 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 13 15 15 14 16 16 2 4 4 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 24 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">115.8497 116.0829 116.4465 110.5566 111.0942 110.2556 104.9164 105.3164 113.7969 111.5604 109.7236 110.9776 109.13 109.529 110.4857 106.962 109.7563 109.2976 111.0485 110.9322 108.7949 106.984 111.1216 109.0549 108.8648 110.564 109.6195 107.5292 110.8086 109.0017 109.1456 109.749 110.5867 107.473 110.3697 110.5818 109.1812 110.5963 109.148 106.8799 120.3855 120.6293 118.6161 122.2326 118.8029 118.7034 121.8894 112.1299 125.1189 120.7726 118.8752 120.3516 120.5138 120.2943 119.1781 120.7566 119.9117 119.3315 120.8377 118.8892 120.2717 120.272 119.6626 120.0641 120.4804 119.5063 120.0123 120.3111 119.6967 119.9922 120.1937 119.7079 120.0974 119.2633 120.4086 120.3273 119.2681 120.3361 120.3959 106.6649 108.436 108.2104 112.8088 112.6484 107.9079 109.8317 110.9245 110.9134 108.4389 108.4224 108.231</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="133">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">23 23 12 12 12 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 11 11 12 12 3 3 10 10 12 12 3 3 10 10 11 11 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 15 15 4 4 13 13 4 4 16 16 4 4 14 14 10 10 35 35 11 11 36 36 10 10 37 37 11 11 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 45 45 45 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">12 12 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">2 4 24 45 46 10 11 12 10 11 12 7 25 26 7 25 26 8 27 28 8 27 28 13 15 13 15 13 15 14 16 14 16 14 16 1 2 1 2 1 2 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 47 48 49 47 48 49 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">0.4006 170.2801 -178.1941 -56.436 60.3642 169.3421 52.974 -67.2692 -57.8034 -174.1715 65.5853 -162.4033 76.4128 -41.2135 62.1042 -59.0797 -176.706 162.1645 40.2964 -77.5025 -62.5199 175.612 57.8131 -29.4588 157.6118 89.9073 -83.0222 -147.5999 39.4707 -143.5546 42.3937 96.5233 -77.5284 -27.3975 158.5508 -87.8135 81.6767 33.8233 -156.6865 152.8135 -37.6963 -57.0656 -179.1933 63.7572 64.9866 -57.1412 -174.1907 -177.4355 60.4367 -56.6128 57.6709 -63.205 179.6846 178.5573 57.6814 -59.4291 -64.0209 175.1033 57.9928 52.7087 175.4098 -67.266 173.9559 -63.343 53.9812 -67.6686 55.0326 172.3567 -52.9103 -175.603 67.0844 67.5221 -55.1705 -172.4832 -174.0773 63.23 -54.0826 -174.1677 5.5692 -1.0977 178.6392 173.903 -6.2283 0.8505 -179.2808 -174.3916 6.9721 -0.3342 -178.9705 174.9102 -5.5259 0.646 -179.7901 0.634 -179.7757 -179.099 0.4913 -0.0389 -179.6788 178.6124 -1.0274 -0.1383 179.9322 179.9923 0.0627 -0.5843 179.7759 179.8578 0.2181 0.0968 179.7729 -179.4919 0.1842 0.1093 -179.9208 179.7473 -0.2828 -0.3424 179.9813 179.587 -0.0894 0.1994 -179.7705 179.8378 -0.1321 -179.6148 -59.7557 60.5536 61.438 -178.7028 -58.3935 -61.036 58.8232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.8148"
                                 y3="-0.0843"
                                 z3="-1.4002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0156"
                                 y3="0.9129"
                                 z3="-2.3706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.0690"
                                 y3="1.2483"
                                 z3="0.7066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.1854"
                                 y3="0.0372"
                                 z3="-0.0732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.5272" y3="2.4186" z3="0.0473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.5122"
                                 y3="1.4329"
                                 z3="0.9134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.3125" y3="3.6869" z3="0.8748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7936"
                                 y3="2.6689"
                                 z3="1.7694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1668"
                                 y3="3.9184"
                                 z3="1.1616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.4331"
                                 y3="-1.2076"
                                 z3="0.6018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.7011"
                                 y3="-0.2026"
                                 z3="-0.2398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.5238"
                                 y3="0.3752"
                                 z3="-1.4100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.4937"
                                 y3="-1.2353"
                                 z3="1.9690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1378"
                                 y3="-0.7939"
                                 z3="-1.3955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.8875"
                                 y3="-2.2173"
                                 z3="-0.2029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.5319"
                                 y3="0.1876"
                                 z3="0.7766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.0517"
                                 y3="-2.3592"
                                 z3="2.5784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.5075"
                                 y3="-1.0111"
                                 z3="-1.5459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.4455"
                                 y3="-3.3411"
                                 z3="0.4063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.9016"
                                 y3="-0.0294"
                                 z3="0.6262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.5275"
                                 y3="-3.4120"
                                 z3="1.7971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.3892"
                                 y3="-0.6289"
                                 z3="-0.5351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.5471"
                                 y3="0.0965"
                                 z3="-2.6165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.9434"
                                 y3="-0.4609"
                                 z3="-2.4388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0753"
                                 y3="2.6495"
                                 z3="-0.9224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.6046"
                                 y3="2.3412"
                                 z3="-0.1188">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.0223"
                                 y3="0.6019"
                                 z3="1.4050">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.0561"
                                 y3="1.6387"
                                 z3="-0.0139">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.7234"
                                 y3="4.5532"
                                 z3="0.3434">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.8611"
                                 y3="3.6040"
                                 z3="1.8218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.3960"
                                 y3="2.5130"
                                 z3="2.7804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.8754"
                                 y3="2.8142"
                                 z3="1.8712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.2892"
                                 y3="4.7689"
                                 z3="1.8412">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.6859"
                                 y3="4.1736"
                                 z3="0.2295">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.1049"
                                 y3="-0.4481"
                                 z3="2.6063">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.4743"
                                 y3="-1.1326"
                                 z3="-2.1832">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.7810"
                                 y3="-2.2282"
                                 z3="-1.2824">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.1831"
                                 y3="0.6307"
                                 z3="1.7033">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.1086"
                                 y3="-2.4182"
                                 z3="3.6614">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.8869"
                                 y3="-1.4854"
                                 z3="-2.4463">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.8021"
                                 y3="-4.1679"
                                 z3="-0.2011">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.5879"
                                 y3="0.2619"
                                 z3="1.4159">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.9572"
                                 y3="-4.2894"
                                 z3="2.2716">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a44"
                                 x3="5.4553"
                                 y3="-0.8010"
                                 z3="-0.6507">
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.6023"
                                 y3="1.1648"
                                 z3="-2.8532">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.0384"
                                 y3="-0.4317"
                                 z3="-3.4304">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.5330"
                                 y3="-0.3381"
                                 z3="-3.3514">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.9033"
                                 y3="-1.5251"
                                 z3="-2.1835">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.4571"
                                 y3="0.0442"
                                 z3="-1.6141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C21H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO2/c1-2-24-20(23)21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)22-16-10-5-11-17-22/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,9,17,19,18,20,7,8,13,15,14,16,5,6,10,11,12,4,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s1s2s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;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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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2649189 0.2391910 0.1958031</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             rows="290">1.13232 0.85924 0.94374 0.91458 1.05969 1.24415 1.14986 0.19504 0.43344 0.31411 1.13247 0.85914 0.97072 0.86182 1.24036 1.03670 1.12498 0.37571 0.32876 0.26006 1.15940 0.83064 0.82560 0.86577 0.97539 0.91622 1.12749 0.08851 0.04911 0.33028 1.17430 0.81353 0.71829 0.69716 0.90410 0.84590 0.84164 0.03822 -0.05667 -0.03536 1.17420 0.81412 0.72718 0.64853 0.94538 0.82121 0.91148 0.18764 0.02587 0.13347 1.17421 0.81409 0.72786 0.64558 0.80022 0.93604 0.93989 0.05310 0.11776 0.15370 1.17424 0.81418 0.72243 0.61199 0.88084 0.89033 0.91093 0.11868 0.12269 0.19300 1.17424 0.81417 0.72205 0.61381 0.91585 0.86578 0.90047 0.18429 0.06396 0.18956 1.17425 0.81425 0.72518 0.59470 0.87467 0.89241 0.91299 0.08459 0.14917 0.18361 1.17429 0.81366 0.75261 0.37013 0.80647 0.88623 0.94037 0.11421 -0.07255 -0.22582 1.17430 0.81364 0.75249 0.37187 0.88532 0.82293 0.92338 -0.14985 0.15972 -0.19232 1.17452 0.81370 0.79099 0.31929 0.81020 0.77059 0.89034 0.05938 0.18554 0.09805 1.17428 0.81394 0.74907 0.53457 0.80317 0.91856 0.94079 0.21031 0.13803 0.13247 1.17429 0.81393 0.75217 0.53336 0.94154 0.80351 0.91251 0.06036 0.20578 0.16667 1.17430 0.81390 0.75341 0.52510 0.79942 0.90740 0.94927 0.18005 0.03231 0.19429 1.17428 0.81394 0.74932 0.53465 0.93265 0.80447 0.92431 0.01108 0.23335 0.23451 1.17437 0.81407 0.75287 0.52508 0.79062 0.89349 0.94442 0.19955 0.00275 0.16790 1.17437 0.81406 0.75380 0.52584 0.92892 0.79191 0.90735 0.01034 0.23026 0.13925 1.17436 0.81406 0.75266 0.52880 0.79512 0.90629 0.92940 0.23447 0.15348 0.00172 1.17437 0.81407 0.75331 0.52272 0.93495 0.78839 0.90451 0.06732 0.20253 0.09810 1.17437 0.81412 0.75453 0.52497 0.79625 0.90702 0.92488 0.21922 0.13765 0.00395 1.17437 0.81412 0.75486 0.52337 0.94265 0.79256 0.89271 0.14484 0.19772 0.01545 1.17431 0.81422 0.74804 0.57451 0.87176 0.97432 0.77783 0.04583 0.17485 0.08385 1.17418 0.81432 0.72655 0.67783 0.87523 0.92910 0.93361 0.12987 0.21404 0.20901 0.52029 0.25466 0.51927 0.22892 0.51965 0.22546 0.52279 0.27057 0.51859 0.28278 0.51781 0.27455 0.51775 0.27411 0.51899 0.28614 0.52041 0.26437 0.51865 0.28836 0.51824 0.20332 0.52126 0.24546 0.52298 0.25189 0.51798 0.20677 0.52187 0.24797 0.52158 0.25034 0.52212 0.24995 0.52183 0.24856 0.52100 0.24839 0.52093 0.24852 0.51822 0.25545 0.51854 0.26117 0.51207 0.27225 0.51253 0.25636 0.51247 0.25891</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0929 -0.1727 -0.0224</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1001</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.8746 -138.9528 -136.1185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5638 6.4040 6.4636</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1073 -2.9708 -0.1366 0.5638 6.4040 6.4636</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.8551 -29.2499 12.9493 -14.3238 -8.8195 -20.3108 -9.6125 -32.4865 -0.4189 14.1369</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3690.4331 -3338.8257 -1997.3506 -54.7100 32.9513 103.8188 -54.6159 10.7160 -24.4477 -1237.7356 -917.9599 -891.4161 23.1542 -37.9928 4.4531</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="-1.931776"
                                 y3="-0.206226"
                                 z3="-1.649501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.080674"
                                 y3="0.807658"
                                 z3="-2.616542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.233241"
                                 y3="1.328764"
                                 z3="0.475764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.06213"
                                 y3="0.037577"
                                 z3="-0.241684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.435646"
                                 y3="2.546594"
                                 z3="-0.064417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.66644"
                                 y3="1.608486"
                                 z3="0.776404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.404992"
                                 y3="3.670369"
                                 z3="0.993457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.768087"
                                 y3="2.693061"
                                 z3="1.869453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.044612"
                                 y3="3.986291"
                                 z3="1.428885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.466594"
                                 y3="-1.179529"
                                 z3="0.559662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.595332"
                                 y3="-0.178035"
                                 z3="-0.350677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.59394"
                                 y3="0.199249"
                                 z3="-1.644073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.548293"
                                 y3="-1.126187"
                                 z3="1.972728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.195792"
                                 y3="-0.767252"
                                 z3="-1.488956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.734076"
                                 y3="-2.409456"
                                 z3="-0.089208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.407774"
                                 y3="0.11069"
                                 z3="0.775484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.91153"
                                 y3="-2.268215"
                                 z3="2.718813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.579626"
                                 y3="-1.054493"
                                 z3="-1.502648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.092399"
                                 y3="-3.554297"
                                 z3="0.65374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.789589"
                                 y3="-0.169374"
                                 z3="0.760695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.186942"
                                 y3="-3.48967"
                                 z3="2.063171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.384268"
                                 y3="-0.756951"
                                 z3="-0.380539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.707987"
                                 y3="0.121226"
                                 z3="-2.886822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.133116"
                                 y3="-0.368158"
                                 z3="-2.651415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.067127"
                                 y3="2.898274"
                                 z3="-0.99718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.474166"
                                 y3="2.298646"
                                 z3="-0.333208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.158929"
                                 y3="0.678052"
                                 z3="1.098536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.205585"
                                 y3="1.96443"
                                 z3="-0.135103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.891102"
                                 y3="4.57313"
                                 z3="0.575947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.996284"
                                 y3="3.349907"
                                 z3="1.873668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.311862"
                                 y3="2.308308"
                                 z3="2.802965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.835807"
                                 y3="2.896878"
                                 z3="2.080651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.051544"
                                 y3="4.733535"
                                 z3="2.245007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.591959"
                                 y3="4.436748"
                                 z3="0.574818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.320279"
                                 y3="-0.182876"
                                 z3="2.480475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.597216"
                                 y3="-0.98537"
                                 z3="-2.377726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.665507"
                                 y3="-2.477639"
                                 z3="-1.18026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.945578"
                                 y3="0.563486"
                                 z3="1.659313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.972699"
                                 y3="-2.205499"
                                 z3="3.811384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.028399"
                                 y3="-1.505968"
                                 z3="-2.394779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.296762"
                                 y3="-4.497113"
                                 z3="0.133583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.400683"
                                 y3="0.064719"
                                 z3="1.639913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.465501"
                                 y3="-4.378542"
                                 z3="2.640403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.4572"
                                 y3="-0.979473"
                                 z3="-0.394204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.652012"
                                 y3="1.211926"
                                 z3="-3.056118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.22143"
                                 y3="-0.381008"
                                 z3="-3.742861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.753885"
                                 y3="-0.15738"
                                 z3="-3.541543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.150439"
                                 y3="-1.455184"
                                 z3="-2.463333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.585542"
                                 y3="0.139789"
                                 z3="-1.782521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO2/c1-2-24-20(23)21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)22-16-10-5-11-17-22/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,9,17,19,18,20,7,8,13,15,14,16,5,6,10,11,12,4,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s1s2s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.321575 0.000000 3.123774 3.139615 0.000000 2.452968 2.500674 1.506366 0.000000 3.961716 3.131106 1.490743 2.542854 0.000000 3.041151 3.829891 1.490868 2.547982 2.450671 0.000000 5.241536 4.632826 2.481625 3.852311 1.543667 2.930751 0.000000 4.562423 5.150365 2.481820 3.854632 2.935600 1.543176 2.538656 0.000000 5.276431 5.234345 2.937553 4.428095 2.548302 2.542903 1.546207 1.545949 0.000000 2.823912 3.766447 2.520521 1.550178 3.884264 3.042965 4.946650 4.290267 5.270233 0.000000 3.758754 2.985755 2.509408 1.552120 2.974966 3.886017 4.246625 4.948208 5.241924 2.466424 0.000000 1.397943 1.256702 2.428913 1.556683 3.010879 2.999152 4.472483 4.465713 4.897741 2.602632 2.570629 0.000000 3.985085 5.001982 2.892567 2.574992 4.313632 3.187457 4.987452 4.010639 5.165223 1.416431 3.300354 3.852287 0.000000 4.168613 2.988995 3.762128 2.599221 4.013602 5.068808 5.390901 6.242196 6.450596 3.384538 1.415417 2.956483 4.431940 0.000000 2.953510 4.142967 3.813702 2.577822 5.092279 4.214552 6.279643 5.562483 6.580777 1.416086 3.236317 3.040162 2.435750 3.638715 0.000000 4.981233 4.264268 2.923781 2.557738 3.244743 4.340808 4.090227 5.030231 5.231270 3.158043 1.418331 3.856474 3.420759 2.437911 4.119473 0.000000 4.937091 6.214284 4.292971 3.876755 5.722206 4.401324 6.322726 5.105817 6.387524 2.458686 4.480511 5.022352 1.411669 5.441842 2.817166 4.522554 0.000000 5.578232 4.255134 4.912431 3.892997 4.992089 6.309258 6.215558 7.349372 7.442242 4.543198 2.456143 4.360106 5.396582 1.413398 4.737274 2.814387 6.282064 0.000000 4.149584 5.544816 4.961261 3.877664 6.330209 5.196047 7.386026 6.400312 7.580475 2.457642 4.430790 4.429166 2.816292 4.813622 1.411037 5.069336 2.439518 5.720738 0.000000 6.208416 5.228696 4.302181 3.865429 4.393886 5.738404 5.123798 6.349066 6.409800 4.379032 2.459672 5.013395 4.604535 2.821095 5.118970 1.409988 5.508164 2.439312 5.941629 0.000000 5.011958 6.449076 5.162046 4.394771 6.602720 5.279857 7.412470 6.213005 7.504170 2.848893 4.953245 5.263405 2.449919 5.609995 2.450446 5.248116 1.413390 6.431588 1.414076 6.122636 0.000000 6.465754 5.232917 5.138565 4.396752 5.158000 6.598854 6.109310 7.403818 7.432705 4.959174 2.848543 5.224308 5.477623 2.453186 5.386380 2.448615 6.319444 1.412483 6.236085 1.414675 6.669171 0.000000 1.496894 2.728922 4.346206 3.831097 4.871428 4.088519 6.110943 5.488161 6.027510 4.312083 5.004013 2.453509 5.462193 5.175951 4.257619 6.291551 6.352939 6.544642 5.353053 7.457033 6.313049 7.573159 0.000000 2.424036 4.219721 5.278998 4.855050 6.005158 4.662784 7.084435 5.950015 6.719296 4.940923 6.176136 3.723231 5.899853 6.447143 4.720728 7.399742 6.544324 7.827969 5.506495 8.628515 6.375821 8.823483 1.525092 0.000000 3.679723 2.644465 2.158823 2.961599 1.116470 2.714213 2.186701 3.339605 2.832852 4.383128 3.556039 2.825020 5.024755 4.335750 5.425978 4.127723 6.419831 5.401729 6.738872 5.232098 7.171162 5.792740 4.272808 5.471594 0.000000 4.428030 3.139138 2.123757 2.667331 1.101023 3.401612 2.187418 3.939477 3.506759 4.081846 2.479705 3.225353 4.597517 3.355031 5.205968 2.624495 5.988538 4.128450 6.466704 3.556534 6.806521 4.219906 5.362137 6.627785 1.782133 0.000000 2.895730 4.258843 2.125922 2.671984 3.402312 1.100919 3.941915 2.192563 3.506462 2.570017 4.114314 3.193798 2.571699 5.267599 3.601895 4.613137 3.586334 6.534438 4.387266 6.018067 4.386934 6.860052 4.061354 4.365100 3.700952 4.227954 0.000000 2.660850 3.465676 2.160410 2.977693 2.705552 1.117237 3.316472 2.177281 2.807461 3.659408 4.368478 2.826704 4.091636 5.354169 4.615011 5.054563 5.266375 6.667289 5.684875 6.426328 5.968020 7.133885 3.349891 3.935501 2.487618 3.700205 1.782922 0.000000 5.980259 5.031413 3.435126 4.682622 2.173558 3.920499 1.107066 3.504155 2.195193 5.910726 4.891640 5.124907 6.041943 5.872454 7.200010 4.717359 7.392249 6.574105 8.366325 5.561178 8.458064 6.444132 6.690565 7.750804 2.489593 2.517896 4.974677 4.111006 0.000000 5.799339 5.271134 2.747888 4.039664 2.171589 3.365506 1.107742 2.841339 2.183591 4.937855 4.213425 4.982967 4.736133 5.449501 6.325923 3.700113 5.993106 6.121430 7.315658 4.628888 7.182075 5.781537 6.841657 7.785315 3.094605 2.490747 4.206543 4.025751 1.786453 0.000000 5.150886 5.756634 2.745687 4.039054 3.366370 2.173114 2.842027 1.107980 2.185210 4.232244 4.957735 4.973901 3.614981 6.339029 5.563794 4.772410 4.594770 7.333034 6.247997 6.027817 5.846319 7.209466 6.253493 6.698746 4.042094 4.194952 2.506059 3.090184 3.865498 2.697417 0.000000 4.935642 5.832600 3.436276 4.686883 3.927648 2.174496 3.504719 1.107326 2.195449 4.954157 5.916201 5.116321 4.629192 7.175299 6.105960 6.079592 5.548718 8.343329 6.833242 7.418898 6.595988 8.457978 5.691781 5.893719 4.139883 4.975988 2.519107 2.485197 4.354745 3.864323 1.786214 0.000000 6.351633 6.323746 3.923304 5.429174 3.511109 3.507253 2.195040 2.194996 1.106561 6.176317 6.153622 5.991169 5.887593 7.399077 7.521415 5.957943 7.019160 8.306259 8.439311 7.048282 8.226330 8.160085 7.095976 7.713515 3.853445 4.353745 4.357481 3.829449 2.566197 2.499184 2.502161 2.565914 0.000000 5.159484 5.063502 3.393448 4.770261 2.844729 2.836414 2.179543 2.178886 1.109924 5.727935 5.684328 4.886299 5.830063 6.759277 6.931623 5.895159 7.072215 7.823994 8.007033 7.086040 8.075106 7.975118 5.643775 6.320853 2.676414 3.846701 3.837125 2.644405 2.486804 3.093094 3.094083 2.487145 1.780355 0.000000 4.433303 5.197899 2.512270 2.757714 3.807612 2.815135 4.193416 3.277272 4.360327 2.168928 3.418335 4.151242 1.095278 4.735873 3.425225 3.230395 2.180601 5.642185 3.911472 4.455204 3.443855 5.536039 5.882305 6.395964 4.653134 4.158701 2.455929 3.873829 5.264433 3.818653 2.700598 3.996576 4.976072 5.156512 0.000000 3.686619 2.467245 4.104655 2.822337 4.378974 5.227626 5.870450 6.549401 6.796099 3.595171 2.181908 2.596677 4.852782 1.093518 3.563742 3.435271 5.823590 2.168062 4.798249 3.914338 5.809012 3.436363 4.474205 5.769970 4.445069 3.870395 5.381449 5.309612 6.334012 6.101647 6.793424 7.389226 7.816104 6.948936 5.284213 0.000000 2.642526 3.632921 4.173484 2.781491 5.263132 4.639701 6.608254 6.103489 6.980957 2.179905 3.329832 2.717715 3.432418 3.347796 1.095329 4.468718 3.912436 4.488923 2.169098 5.379895 3.437433 5.394492 3.719971 4.317235 5.412210 5.301754 4.169125 4.816241 7.431059 6.785891 6.260123 6.650502 7.992654 7.193563 4.334294 2.963225 0.000000 5.155054 4.737959 2.594936 2.727223 3.030489 3.862412 3.531217 4.286089 4.550816 3.172681 2.170850 4.182605 3.028633 3.427108 4.367638 1.095355 4.159824 3.909727 5.215038 2.178296 5.138468 3.442638 6.520630 7.510051 4.069296 2.683869 4.144222 4.734420 4.285189 2.951483 3.868237 5.337029 5.168665 5.356534 2.522988 4.337972 4.912167 0.000000 5.893911 7.154932 4.915707 4.746537 6.291872 4.923298 6.660673 5.329130 6.634737 3.447093 5.294162 5.973967 2.173865 6.340464 3.913203 5.099904 1.096078 7.091362 3.435739 6.010981 2.179735 6.954682 7.300057 7.425081 7.070420 6.591821 4.132983 5.872229 7.738967 6.204367 4.637498 5.700952 7.114067 7.414734 2.507583 6.811627 5.008487 4.562349 0.000000 6.145604 4.720860 5.868330 4.769658 5.895907 7.224085 7.169636 8.331553 8.397664 5.388900 3.444063 4.983708 6.337623 2.173630 5.367785 3.910317 7.150715 1.095958 6.301721 3.435190 7.142000 2.178263 6.947573 8.244440 6.174461 5.024865 7.433452 7.484140 7.458101 7.140930 8.371596 9.302249 9.287887 8.701885 6.665559 2.486356 4.944891 5.005642 8.001049 0.000000 4.689813 6.097758 5.932032 4.748771 7.256325 6.150465 8.387080 7.411747 8.585425 3.446314 5.220455 5.070486 3.912262 5.361195 2.173605 5.947056 3.435084 6.189349 1.096005 6.707723 2.179520 6.821087 5.695916 5.731438 7.581713 7.353793 5.334491 6.530673 9.340863 8.358329 7.310238 7.799412 9.472228 8.949620 5.007401 5.197510 2.490571 6.200829 4.345426 6.610362 0.000000 7.140987 6.225105 4.942298 4.729079 4.978551 6.319719 5.420717 6.709292 6.713755 5.138626 3.448387 5.979041 5.101117 3.917083 5.956270 2.172795 5.901373 3.435471 6.651599 1.096020 6.635841 2.181201 8.427795 9.561831 5.911398 4.177097 6.610429 7.099462 5.811623 4.736775 6.246563 7.783454 7.203525 7.494053 4.801597 5.010343 6.331133 2.505332 6.224340 4.345617 7.452531 0.000000 6.002409 7.513315 6.227156 5.490191 7.673847 6.273706 8.425921 7.119937 8.462586 3.944742 5.996626 6.330287 3.444543 6.595308 3.444280 6.215577 2.183235 7.325809 2.182984 6.990449 1.095849 7.514107 7.234771 7.155605 8.254666 7.878379 5.331730 6.963078 9.484091 8.147220 6.690590 7.424473 9.130041 9.054942 4.352095 6.787892 4.341762 6.084541 2.517175 7.986719 2.515289 7.426686 0.000000 7.534629 6.229018 6.202089 5.492215 6.144747 7.669034 7.005100 8.415249 8.381886 6.003433 3.944390 6.290298 6.456767 3.446781 6.361585 3.443199 7.205029 2.181641 7.115135 2.184256 7.515610 1.095849 8.607843 9.871315 6.776332 5.158909 7.936061 8.212915 7.254091 6.617140 8.176282 9.482877 9.053598 8.942320 6.502123 4.339801 6.352158 4.350763 7.780341 2.514154 7.633370 2.518768 8.287720 0.000000 2.123315 2.639780 4.282323 4.082487 4.501693 3.977038 5.638109 5.218844 5.513265 4.854789 5.224111 2.693519 5.931416 5.465743 5.059194 6.441687 6.963511 6.810524 6.237974 7.613822 7.103419 7.781030 1.105179 2.203207 3.710071 5.061674 4.217737 3.049244 6.086316 6.494907 6.109575 5.409181 6.562405 4.970602 6.167359 4.831590 4.591071 6.617674 7.852482 7.242390 6.678624 8.550398 8.069170 8.811772 0.000000 2.120520 2.695248 4.967194 4.200965 5.400172 4.968889 6.763465 6.415099 6.870601 4.714742 5.110361 2.718517 6.001887 4.974045 4.435765 6.487430 6.857888 6.254950 5.538463 7.513932 6.666630 7.421711 1.105341 2.201354 4.788891 5.697694 4.956273 4.303168 7.272100 7.471198 7.134954 6.710833 7.961266 6.499950 6.510265 4.100110 3.658372 6.887635 7.871132 6.491782 5.729237 8.545485 7.569530 8.398394 1.787304 0.000000 3.398015 4.860641 6.227648 5.841325 6.806843 5.594217 7.863326 6.805798 7.458812 6.020426 7.105956 4.586144 7.002340 7.272074 5.757545 8.366477 7.642733 8.626083 6.522723 9.565581 7.432365 9.687996 2.166097 1.105490 6.146259 7.423887 5.381642 4.753919 8.437850 8.642338 7.627576 6.679564 8.432825 6.931682 7.478116 6.509725 5.260617 8.511836 8.518080 8.958921 6.655188 10.521546 8.176071 10.716708 2.555094 2.550267 0.000000 2.672954 4.659068 5.633214 4.990972 6.542263 5.104138 7.679365 6.454190 7.375986 4.773385 6.253664 4.007121 5.723839 6.457345 4.268330 7.480111 6.164916 7.799832 4.845000 8.665548 5.780198 8.812876 2.178320 1.103313 6.146189 7.089771 4.604750 4.571310 8.425849 8.269657 7.067905 6.427790 8.370894 7.105704 6.382017 5.767460 3.851811 7.631033 7.073406 8.179283 4.913327 9.605646 6.465527 9.839427 3.116112 2.551886 1.791920 0.000000 2.679533 4.629846 5.045397 4.897497 5.827256 4.150461 6.713902 5.272017 6.135706 4.918552 6.352511 3.994444 5.657205 6.848021 4.919324 7.446523 6.289583 8.256792 5.637702 8.758216 6.285921 9.122893 2.178311 1.103484 5.351829 6.594030 3.805084 3.421622 7.430377 7.404684 6.037063 5.058380 7.057806 5.743034 6.039016 6.312428 4.751876 7.394679 7.060083 8.791095 5.999033 9.616181 7.050690 10.199845 2.551483 3.114994 1.791872 1.787948 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2466916 0.2247247 0.1909536</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= 283 284 284 284 284 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 18915 NPrTT= 95845 LenC2= 17068 LenP2D= 53626.</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= 290 RedAO= T EigKep= 8.06D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 282 282 283 283 284 MxSgAt= 49 MxSgA2= 49.</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">-1018.53899259553</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.59983401529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060841419758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.86072670311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260892687819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.69059446354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.170132239576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.89074535041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.200150886871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01205990497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121314554562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01463379953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002573894561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01525965606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000625856526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01533939901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079742952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01534783329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008434282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01521583530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000131997990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01521596295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01521631897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01521653853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01521659540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01521659807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01521659838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01521659839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.01521659843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1019.01521660</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">1.015666835766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.761413118692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.532519112258e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825478.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274428 IEndB=      274428 NGot=   983040000 MDV=    92535463</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    92535463 LenY=    92450922</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=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.23394072e-01 -6.79445914e-02 -8.82631076e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 7 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006217269 0.000520218 0.010660616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007688368 0.023361930 -0.034347082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295710 0.004258859 0.009339300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001033723 -0.015044534 -0.007573287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003163882 0.033442905 0.009489570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018512102 0.028395536 0.018240770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001773823 0.001512737 0.007330663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003166816 0.001923744 0.007956409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000451358 0.004092772 0.003315883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023525500 0.051991729 -0.027265991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062433364 0.012624145 0.000025106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018217267 -0.047726272 0.020656409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000825870 -0.011580223 0.031789737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017951124 -0.017236016 -0.020518753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004840403 -0.036077027 -0.008031475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025811729 0.002301988 0.021992911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000383219 -0.002528400 0.013188098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004953311 -0.007285908 -0.010411365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002625995 -0.010595722 -0.007219028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008451320 0.001992732 0.009195508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007430148 -0.010862691 0.006597247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014194960 -0.001253725 -0.002172981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019838408 0.004655662 -0.021925238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455160 -0.003866593 0.008502734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004508422 -0.003022178 -0.011817552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003086188 -0.011205191 -0.000625911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006532194 -0.010281694 -0.002446290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003439638 -0.002264186 -0.011942408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004383442 0.003655296 -0.004766783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003146098 -0.000528941 0.006665429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003024473 -0.000465672 0.006786224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007397971 -0.001956339 0.000297202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001712079 0.006590780 0.003472207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003980957 0.001766476 -0.007208160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002392006 0.008830025 -0.002472544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006129893 0.002022622 -0.003031752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000392060 0.004624222 -0.004563053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008465388 0.003852099 0.001729213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000358246 -0.000755547 0.006867715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002742504 -0.002782031 -0.005576954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002409381 -0.005508632 -0.003479068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004553992 0.001666630 0.004917220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003046275 -0.005492570 0.002992451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006833862 -0.000855311 -0.000955595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003038462 0.006279782 -0.004884269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006095922 0.000372938 -0.006378570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002860857 0.001165646 -0.005967207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000482551 -0.006382079 0.000072894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003984916 0.003656009 0.003499798</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062433364</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013023485</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06221710458</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06225147681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034372226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06225121718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000259623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06225161602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000398834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06225164808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06225166422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06225166465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06225166471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06225166474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1019.06225166</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.013788518198e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.654588738567e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.480325074811e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825478.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274428 IEndB=      274428 NGot=   983040000 MDV=    92535463</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    92535463 LenY=    92450922</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=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="290">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="290">-18.801481 -18.755215 -14.001920 -10.019049 -9.965011 -9.956082 -9.914000 -9.913339 -9.912908 -9.908843 -9.901153 -9.900961 -9.900692 -9.899711 -9.899382 -9.899229 -9.899004 -9.897055 -9.896927 -9.895923 -9.895863 -9.890003 -9.889271 -9.887778 -1.003094 -0.923858 -0.850610 -0.777821 -0.767085 -0.731411 -0.703123 -0.691944 -0.678698 -0.669619 -0.666813 -0.663544 -0.629197 -0.584332 -0.560720 -0.558214 -0.546251 -0.534506 -0.530796 -0.524183 -0.502242 -0.487524 -0.467470 -0.459825 -0.450438 -0.432064 -0.427153 -0.411798 -0.401748 -0.399211 -0.394530 -0.391444 -0.388572 -0.388161 -0.374145 -0.371004 -0.368493 -0.362899 -0.362644 -0.352248 -0.349959 -0.347406 -0.344733 -0.332633 -0.322431 -0.315175 -0.311210 -0.308813 -0.301265 -0.298668 -0.293627 -0.292560 -0.290184 -0.281159 -0.272404 -0.268193 -0.251888 -0.232867 -0.225419 -0.221770 -0.215036 -0.201689 -0.173019 -0.050257 -0.046635 -0.036187 -0.022602 -0.018476 0.052426 0.071662 0.084948 0.087421 0.092381 0.098962 0.100185 0.103846 0.108623 0.119669 0.121122 0.129234 0.131319 0.132856 0.137481 0.138146 0.141349 0.142337 0.145922 0.151530 0.157465 0.163603 0.167417 0.168748 0.171828 0.174348 0.178966 0.183655 0.186552 0.191625 0.193680 0.203024 0.204938 0.205833 0.214211 0.215397 0.217707 0.227018 0.231468 0.235307 0.239185 0.240723 0.245388 0.251732 0.261052 0.267348 0.268253 0.274780 0.282258 0.283662 0.285430 0.289855 0.295375 0.299806 0.303727 0.307292 0.311027 0.317132 0.328086 0.335787 0.348304 0.351445 0.357539 0.359964 0.363045 0.366467 0.369144 0.371591 0.378303 0.385007 0.388879 0.396548 0.398286 0.405716 0.407773 0.412464 0.414902 0.426348 0.427253 0.429504 0.438464 0.439890 0.444744 0.451231 0.459105 0.469379 0.475399 0.476958 0.486085 0.498078 0.503676 0.507021 0.513235 0.527601 0.542961 0.549583 0.560584 0.574603 0.580677 0.593126 0.597482 0.606272 0.614508 0.621242 0.625711 0.637596 0.647829 0.664764 0.671009 0.692293 0.701534 0.711299 0.729179 0.742160 0.753627 0.779178 0.787375 0.813645 0.840094 0.845692 0.855614 0.863690 0.872998 0.885883 0.895158 0.901582 0.922723 0.924536 0.934696 0.948533 0.951611 0.965274 0.974832 0.981569 0.991540 1.012675 1.021387 1.027558 1.039768 1.048668 1.061619 1.063268 1.066924 1.078255 1.088692 1.102228 1.108808 1.123191 1.124350 1.148039 1.151137 1.162541 1.182599 1.187099 1.200175 1.205801 1.231578 1.247247 1.259547 1.269334 1.278457 1.289517 1.310902 1.372780 1.393153 1.400227 1.412138 1.429701 1.506020 1.528397 1.557137 1.654026 1.760819 1.882507 22.315442 22.403724 22.486927 22.497165 22.522328 22.557850 22.565532 22.572819 22.591891 22.612541 22.619640 22.625991 22.647442 22.679191 22.683623 22.700124 22.707726 22.735303 22.746203 22.782348 22.817051 31.599531 41.532669 41.628167</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="290">29.114879 29.116191 22.047955 15.955289 15.957310 15.959575 15.953755 15.954079 15.957415 15.957402 15.955404 15.955276 15.956310 15.955522 15.955678 15.954033 15.955785 15.953863 15.954136 15.953906 15.956546 15.957610 15.958401 15.957538 2.467192 2.804821 1.689680 1.490675 1.494879 1.447115 1.526525 1.556938 1.454232 1.594462 1.621901 1.624495 1.638354 1.570947 1.453453 1.462578 1.428527 1.494932 1.517746 1.582072 1.493723 1.310906 1.090358 1.058989 1.291993 1.096700 1.296516 1.474828 1.436138 1.286272 1.612096 1.238151 1.366255 1.396081 1.293185 1.161596 1.226409 1.205830 1.222893 1.273922 1.403559 1.395057 1.394764 1.243525 1.131353 1.349185 1.051933 1.372501 1.320366 1.530483 1.567742 1.405288 1.525535 1.158789 1.347203 1.363382 2.245918 1.896349 1.429938 1.205887 1.268266 1.347589 1.831426 2.149282 1.467963 1.448260 1.464450 1.491818 2.140837 1.213322 1.154945 1.594102 1.229381 1.177369 1.323690 1.476910 1.319873 1.353801 1.313091 1.366154 1.202924 1.359729 1.196707 1.146668 1.151479 1.027541 1.355662 1.205036 1.366340 1.262972 1.617854 1.384788 1.352992 1.450474 1.318651 1.682000 1.196613 1.662706 1.383053 1.472524 1.275426 1.171192 1.281400 1.561065 1.348234 1.632716 1.330444 1.179374 1.276592 1.280754 1.474218 1.372870 1.291413 1.217189 1.568339 1.284542 1.606798 1.369872 1.373824 1.369746 1.616738 1.580859 1.811094 1.556031 1.550871 1.357088 1.685398 1.577376 1.563498 2.080366 1.658487 1.592074 1.805207 1.713014 1.629888 1.477976 1.534380 2.461325 1.644289 1.962953 1.920710 1.789993 1.989381 1.717615 1.748510 2.184243 2.288546 2.107036 1.862196 1.949010 2.238983 2.082344 2.625354 2.095423 2.103579 1.941779 1.907355 2.394687 2.319132 2.524061 2.150968 2.062330 2.151153 2.054064 1.936884 1.895346 1.869406 1.904020 2.214157 2.323373 2.062774 2.163972 2.387074 3.171985 2.797711 2.066773 2.015893 1.867669 2.020221 2.164864 3.001960 2.085968 2.470368 2.508486 2.338483 2.458259 2.646218 2.645206 2.757283 2.819931 2.834661 2.723621 2.855751 2.880541 2.866705 2.934712 2.894146 2.965413 2.980881 2.901232 2.994622 2.886529 2.756147 2.934759 2.989857 2.951369 2.805178 2.886625 2.815076 2.782278 2.784402 2.998535 2.719647 2.748792 2.732605 2.664109 2.747473 2.622586 2.629461 2.699602 2.651865 2.716628 2.761479 2.752578 2.866220 2.781899 2.725263 2.716868 2.740492 2.879282 3.081775 3.200491 2.908281 3.066836 2.924303 2.894188 2.974396 2.949164 3.041232 4.448583 5.115263 5.571737 57.408133 57.405070 57.409649 57.404765 57.406878 57.411744 57.406119 57.406888 57.407735 57.405663 57.382758 57.397803 57.391601 57.388281 57.370887 57.396925 57.399612 57.403823 57.398044 57.384123 57.392874 80.069889 105.848093 105.834808</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.013788518198D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11214.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 04:03:03 2018</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.246178 -0.190717 -0.168400 0.058885 -0.389080 -0.362449 -0.439310 -0.444181 -0.405821 0.440393 0.438532 0.087390 -0.415191 -0.364121 -0.329441 -0.412560 -0.265098 -0.276102 -0.290368 -0.260262 -0.256980 -0.252648 -0.239536 -0.683730 0.225052 0.251810 0.254895 0.206640 0.198636 0.207635 0.208144 0.194875 0.215225 0.192990 0.278438 0.233287 0.225133 0.275251 0.230163 0.228079 0.227924 0.229611 0.230614 0.230542 0.226332 0.220287 0.215687 0.231105 0.228617</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.05026 -0.04664 -0.03619 -0.02260 -0.01848 0.05243 0.07166 0.08495 0.08742 0.09238 0.09896 0.10019 0.10385 0.10862 0.11967 0.12112 0.12923 0.13132 0.13286 0.13748 0.13815 0.14135 0.14234 0.14592 0.15153 0.15747 0.16360 0.16742 0.16875 0.17183 0.17435 0.17897 0.18366 0.18655 0.19162 0.19368 0.20302 0.20494 0.20583 0.21421 0.21540 0.21771 0.22702 0.23147 0.23531 0.23918 0.24072 0.24539 0.25173 0.26105 0.26735 0.26825 0.27478 0.28226 0.28366 0.28543 0.28986 0.29538 0.29981 0.30373 0.30729 0.31103 0.31713 0.32809 0.33579 0.34830 0.35145 0.35754 0.35996 0.36304 0.36647 0.36914 0.37159 0.37830 0.38501 0.38888 0.39655 0.39829 0.40572 0.40777 0.41246 0.41490 0.42635 0.42725 0.42950 0.43846 0.43989 0.44474 0.45123 0.45910 0.46938 0.47540 0.47696 0.48609 0.49808 0.50368 0.50702 0.51324 0.52760 0.54296 0.54958 0.56058 0.57460 0.58068 0.59313 0.59748 0.60627 0.61451 0.62124 0.62571 0.63760 0.64783 0.66476 0.67101 0.69229 0.70153 0.71130 0.72918 0.74216 0.75363 0.77918 0.78738 0.81365 0.84009 0.84569 0.85561 0.86369 0.87300 0.88588 0.89516 0.90158 0.92272 0.92454 0.93470 0.94853 0.95161 0.96527 0.97483 0.98157 0.99154 1.01268 1.02139 1.02756 1.03977 1.04867 1.06162 1.06327 1.06692 1.07825 1.08869 1.10223 1.10881 1.12319 1.12435 1.14804 1.15114 1.16254 1.18260 1.18710 1.20018 1.20580 1.23158 1.24725 1.25955 1.26933 1.27846 1.28952 1.31090 1.37278 1.39315 1.40023 1.41214 1.42970 1.50602 1.52840 1.55714 1.65403 1.76082 1.88251 22.31544 22.40372 22.48693 22.49717 22.52233 22.55785 22.56553 22.57282 22.59189 22.61254 22.61964 22.62599 22.64744 22.67919 22.68362 22.70012 22.70773 22.73530 22.74620 22.78235 22.81705 31.59953 41.53267 41.62817</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="290">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="290">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="290">-18.80148 -18.75522 -14.00192 -10.01905 -9.96501 -9.95608 -9.91400 -9.91334 -9.91291 -9.90884 -9.90115 -9.90096 -9.90069 -9.89971 -9.89938 -9.89923 -9.89900 -9.89706 -9.89693 -9.89592 -9.89586 -9.89000 -9.88927 -9.88778 -1.00309 -0.92386 -0.85061 -0.77782 -0.76708 -0.73141 -0.70312 -0.69194 -0.67870 -0.66962 -0.66681 -0.66354 -0.62920 -0.58433 -0.56072 -0.55821 -0.54625 -0.53451 -0.53080 -0.52418 -0.50224 -0.48752 -0.46747 -0.45983 -0.45044 -0.43206 -0.42715 -0.41180 -0.40175 -0.39921 -0.39453 -0.39144 -0.38857 -0.38816 -0.37414 -0.37100 -0.36849 -0.36290 -0.36264 -0.35225 -0.34996 -0.34741 -0.34473 -0.33263 -0.32243 -0.31517 -0.31121 -0.30881 -0.30126 -0.29867 -0.29363 -0.29256 -0.29018 -0.28116 -0.27240 -0.26819 -0.25189 -0.23287 -0.22542 -0.22177 -0.21504 -0.20169 -0.17302 -0.05026 -0.04664 -0.03619 -0.02260 -0.01848 0.05243 0.07166 0.08495 0.08742 0.09238 0.09896 0.10019 0.10385 0.10862 0.11967 0.12112 0.12923 0.13132 0.13286 0.13748 0.13815 0.14135 0.14234 0.14592 0.15153 0.15747 0.16360 0.16742 0.16875 0.17183 0.17435 0.17897 0.18366 0.18655 0.19162 0.19368 0.20302 0.20494 0.20583 0.21421 0.21540 0.21771 0.22702 0.23147 0.23531 0.23918 0.24072 0.24539 0.25173 0.26105 0.26735 0.26825 0.27478 0.28226 0.28366 0.28543 0.28986 0.29538 0.29981 0.30373 0.30729 0.31103 0.31713 0.32809 0.33579 0.34830 0.35145 0.35754 0.35996 0.36304 0.36647 0.36914 0.37159 0.37830 0.38501 0.38888 0.39655 0.39829 0.40572 0.40777 0.41246 0.41490 0.42635 0.42725 0.42950 0.43846 0.43989 0.44474 0.45123 0.45910 0.46938 0.47540 0.47696 0.48609 0.49808 0.50368 0.50702 0.51324 0.52760 0.54296 0.54958 0.56058 0.57460 0.58068 0.59313 0.59748 0.60627 0.61451 0.62124 0.62571 0.63760 0.64783 0.66476 0.67101 0.69229 0.70153 0.71130 0.72918 0.74216 0.75363 0.77918 0.78738 0.81365 0.84009 0.84569 0.85561 0.86369 0.87300 0.88588 0.89516 0.90158 0.92272 0.92454 0.93470 0.94853 0.95161 0.96527 0.97483 0.98157 0.99154 1.01268 1.02139 1.02756 1.03977 1.04867 1.06162 1.06327 1.06692 1.07825 1.08869 1.10223 1.10881 1.12319 1.12435 1.14804 1.15114 1.16254 1.18260 1.18710 1.20018 1.20580 1.23158 1.24725 1.25955 1.26933 1.27846 1.28952 1.31090 1.37278 1.39315 1.40023 1.41214 1.42970 1.50602 1.52840 1.55714 1.65403 1.76082 1.88251 22.31544 22.40372 22.48693 22.49717 22.52233 22.55785 22.56553 22.57282 22.59189 22.61254 22.61964 22.62599 22.64744 22.67919 22.68362 22.70012 22.70773 22.73530 22.74620 22.78235 22.81705 31.59953 41.53267 41.62817</array>
                        <matrix cols="290"
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                        z3="-0.38053889"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.70798732"
                        y3="0.12122599"
                        z3="-2.88682241"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.13311567"
                        y3="-0.3681584"
                        z3="-2.6514151"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.06712695"
                        y3="2.89827399"
                        z3="-0.99717997"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.47416603"
                        y3="2.29864617"
                        z3="-0.33320765"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.1589286"
                        y3="0.678052"
                        z3="1.09853575"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.20558505"
                        y3="1.96443043"
                        z3="-0.13510309"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.89110179"
                        y3="4.57312983"
                        z3="0.57594701"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.9962836"
                        y3="3.3499073"
                        z3="1.87366757"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.31186206"
                        y3="2.30830777"
                        z3="2.80296477"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.83580668"
                        y3="2.89687773"
                        z3="2.08065089"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.05154447"
                        y3="4.73353539"
                        z3="2.24500745"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.59195898"
                        y3="4.43674763"
                        z3="0.57481778"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.32027901"
                        y3="-0.18287551"
                        z3="2.48047538"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.59721563"
                        y3="-0.98537008"
                        z3="-2.37772617"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.66550652"
                        y3="-2.47763898"
                        z3="-1.18026032"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.94557805"
                        y3="0.563486"
                        z3="1.65931349"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.9726994"
                        y3="-2.20549856"
                        z3="3.8113839"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.02839877"
                        y3="-1.50596828"
                        z3="-2.39477875"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.29676154"
                        y3="-4.49711267"
                        z3="0.13358331"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.40068322"
                        y3="0.06471872"
                        z3="1.63991302"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.46550123"
                        y3="-4.37854216"
                        z3="2.64040338"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.45719956"
                        y3="-0.97947255"
                        z3="-0.39420359"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.65201188"
                        y3="1.21192612"
                        z3="-3.05611813"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.22143036"
                        y3="-0.38100752"
                        z3="-3.74286144"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.75388483"
                        y3="-0.15738019"
                        z3="-3.54154273"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.15043948"
                        y3="-1.45518352"
                        z3="-2.46333298"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.58554189"
                        y3="0.1397893"
                        z3="-1.78252097"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25NO2/c1-2-24-20(23)21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)22-16-10-5-11-17-22/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,9,17,19,18,20,7,8,13,15,14,16,5,6,10,11,12,4,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s1s2s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226492</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H25NO2)]</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="-1.93178"
                        y3="-0.20623"
                        z3="-1.6495"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.08067"
                        y3="0.80766"
                        z3="-2.61654"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.23324"
                        y3="1.32876"
                        z3="0.47576"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.06213"
                        y3="0.03758"
                        z3="-0.24168"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.43565"
                        y3="2.54659"
                        z3="-0.06442"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.66644"
                        y3="1.60849"
                        z3="0.7764"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.40499"
                        y3="3.67037"
                        z3="0.99346"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.76809"
                        y3="2.69306"
                        z3="1.86945"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.04461"
                        y3="3.98629"
                        z3="1.42889"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.46659"
                        y3="-1.17953"
                        z3="0.55966"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.59533"
                        y3="-0.17804"
                        z3="-0.35068"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.59394"
                        y3="0.19925"
                        z3="-1.64407"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.54829"
                        y3="-1.12619"
                        z3="1.97273"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.19579"
                        y3="-0.76725"
                        z3="-1.48896"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.73408"
                        y3="-2.40946"
                        z3="-0.08921"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.40777"
                        y3="0.11069"
                        z3="0.77548"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.91153"
                        y3="-2.26822"
                        z3="2.71881"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.57963"
                        y3="-1.05449"
                        z3="-1.50265"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.0924"
                        y3="-3.5543"
                        z3="0.65374"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.78959"
                        y3="-0.16937"
                        z3="0.7607"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.18694"
                        y3="-3.48967"
                        z3="2.06317"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.38427"
                        y3="-0.75695"
                        z3="-0.38054"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.70799"
                        y3="0.12123"
                        z3="-2.88682"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.13312"
                        y3="-0.36816"
                        z3="-2.65142"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.06713"
                        y3="2.89827"
                        z3="-0.99718"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.47417"
                        y3="2.29865"
                        z3="-0.33321"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.15893"
                        y3="0.67805"
                        z3="1.09854"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.20559"
                        y3="1.96443"
                        z3="-0.1351"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.8911"
                        y3="4.57313"
                        z3="0.57595"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.99628"
                        y3="3.34991"
                        z3="1.87367"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.31186"
                        y3="2.30831"
                        z3="2.80297"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.83581"
                        y3="2.89688"
                        z3="2.08065"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.05154"
                        y3="4.73353"
                        z3="2.24501"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.59196"
                        y3="4.43675"
                        z3="0.57482"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.32028"
                        y3="-0.18288"
                        z3="2.48048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.59722"
                        y3="-0.98537"
                        z3="-2.37773"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.66551"
                        y3="-2.47764"
                        z3="-1.18026"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.94558"
                        y3="0.56349"
                        z3="1.65931"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.9727"
                        y3="-2.2055"
                        z3="3.81138"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.0284"
                        y3="-1.50597"
                        z3="-2.39478"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.29676"
                        y3="-4.49711"
                        z3="0.13358"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.40068"
                        y3="0.06472"
                        z3="1.63991"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.4655"
                        y3="-4.37854"
                        z3="2.6404"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.4572"
                        y3="-0.97947"
                        z3="-0.3942"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.65201"
                        y3="1.21193"
                        z3="-3.05612"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.22143"
                        y3="-0.38101"
                        z3="-3.74286"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.75389"
                        y3="-0.15738"
                        z3="-3.54154"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.15044"
                        y3="-1.45518"
                        z3="-2.46333"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.58554"
                        y3="0.13979"
                        z3="-1.78252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C21H25NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</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/C21H25NO2/c1-2-24-20(23)21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)22-16-10-5-11-17-22/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,9,17,19,18,20,7,8,13,15,14,16,5,6,10,11,12,4,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s1s2s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25226.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=000226492-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">000226492</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000454 0.000077 0.135776 0.024726</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.016722e-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">2141.4129378567</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="-1.931776"
                                 y3="-0.206226"
                                 z3="-1.649501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.080674"
                                 y3="0.807658"
                                 z3="-2.616542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.233241"
                                 y3="1.328764"
                                 z3="0.475764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.06213"
                                 y3="0.037577"
                                 z3="-0.241684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.435646"
                                 y3="2.546594"
                                 z3="-0.064417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.66644"
                                 y3="1.608486"
                                 z3="0.776404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.404992"
                                 y3="3.670369"
                                 z3="0.993457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.768087"
                                 y3="2.693061"
                                 z3="1.869453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.044612"
                                 y3="3.986291"
                                 z3="1.428885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.466594"
                                 y3="-1.179529"
                                 z3="0.559662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.595332"
                                 y3="-0.178035"
                                 z3="-0.350677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.59394"
                                 y3="0.199249"
                                 z3="-1.644073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.548293"
                                 y3="-1.126187"
                                 z3="1.972728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.195792"
                                 y3="-0.767252"
                                 z3="-1.488956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.734076"
                                 y3="-2.409456"
                                 z3="-0.089208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.407774"
                                 y3="0.11069"
                                 z3="0.775484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.91153"
                                 y3="-2.268215"
                                 z3="2.718813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.579626"
                                 y3="-1.054493"
                                 z3="-1.502648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.092399"
                                 y3="-3.554297"
                                 z3="0.65374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.789589"
                                 y3="-0.169374"
                                 z3="0.760695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.186942"
                                 y3="-3.48967"
                                 z3="2.063171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.384268"
                                 y3="-0.756951"
                                 z3="-0.380539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.707987"
                                 y3="0.121226"
                                 z3="-2.886822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.133116"
                                 y3="-0.368158"
                                 z3="-2.651415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.067127"
                                 y3="2.898274"
                                 z3="-0.99718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.474166"
                                 y3="2.298646"
                                 z3="-0.333208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.158929"
                                 y3="0.678052"
                                 z3="1.098536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.205585"
                                 y3="1.96443"
                                 z3="-0.135103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.891102"
                                 y3="4.57313"
                                 z3="0.575947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.996284"
                                 y3="3.349907"
                                 z3="1.873668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.311862"
                                 y3="2.308308"
                                 z3="2.802965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.835807"
                                 y3="2.896878"
                                 z3="2.080651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.051544"
                                 y3="4.733535"
                                 z3="2.245007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.591959"
                                 y3="4.436748"
                                 z3="0.574818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.320279"
                                 y3="-0.182876"
                                 z3="2.480475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.597216"
                                 y3="-0.98537"
                                 z3="-2.377726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.665507"
                                 y3="-2.477639"
                                 z3="-1.18026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.945578"
                                 y3="0.563486"
                                 z3="1.659313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.972699"
                                 y3="-2.205499"
                                 z3="3.811384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.028399"
                                 y3="-1.505968"
                                 z3="-2.394779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.296762"
                                 y3="-4.497113"
                                 z3="0.133583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.400683"
                                 y3="0.064719"
                                 z3="1.639913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.465501"
                                 y3="-4.378542"
                                 z3="2.640403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.4572"
                                 y3="-0.979473"
                                 z3="-0.394204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.652012"
                                 y3="1.211926"
                                 z3="-3.056118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.22143"
                                 y3="-0.381008"
                                 z3="-3.742861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.753885"
                                 y3="-0.15738"
                                 z3="-3.541543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.150439"
                                 y3="-1.455184"
                                 z3="-2.463333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.585542"
                                 y3="0.139789"
                                 z3="-1.782521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO2/c1-2-24-20(23)21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)22-16-10-5-11-17-22/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,9,17,19,18,20,7,8,13,15,14,16,5,6,10,11,12,4,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s1s2s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.321574 0.000000 3.123774 3.139615 0.000000 2.452968 2.500674 1.506366 0.000000 3.961716 3.131106 1.490743 2.542854 0.000000 3.041151 3.829891 1.490868 2.547982 2.450672 0.000000 5.241536 4.632826 2.481625 3.852312 1.543667 2.930751 0.000000 4.562422 5.150365 2.481819 3.854632 2.935600 1.543176 2.538656 0.000000 5.276431 5.234345 2.937552 4.428094 2.548302 2.542903 1.546207 1.545950 0.000000 2.823912 3.766446 2.520521 1.550178 3.884264 3.042965 4.946650 4.290267 5.270232 0.000000 3.758754 2.985755 2.509408 1.552120 2.974965 3.886017 4.246624 4.948207 5.241923 2.466424 0.000000 1.397943 1.256702 2.428913 1.556683 3.010878 2.999152 4.472483 4.465712 4.897741 2.602632 2.570628 0.000000 3.985084 5.001982 2.892567 2.574992 4.313631 3.187457 4.987452 4.010638 5.165223 1.416431 3.300353 3.852287 0.000000 4.168614 2.988995 3.762128 2.599221 4.013602 5.068809 5.390902 6.242196 6.450596 3.384539 1.415418 2.956483 4.431940 0.000000 2.953510 4.142967 3.813701 2.577821 5.092278 4.214552 6.279643 5.562482 6.580776 1.416086 3.236317 3.040162 2.435749 3.638716 0.000000 4.981233 4.264268 2.923781 2.557738 3.244742 4.340808 4.090228 5.030231 5.231270 3.158043 1.418331 3.856473 3.420759 2.437910 4.119472 0.000000 4.937091 6.214284 4.292971 3.876755 5.722206 4.401324 6.322726 5.105816 6.387525 2.458686 4.480511 5.022352 1.411670 5.441843 2.817165 4.522554 0.000000 5.578232 4.255134 4.912431 3.892997 4.992088 6.309259 6.215558 7.349371 7.442242 4.543199 2.456143 4.360106 5.396582 1.413397 4.737274 2.814387 6.282065 0.000000 4.149585 5.544816 4.961261 3.877664 6.330209 5.196046 7.386026 6.400312 7.580475 2.457642 4.430790 4.429166 2.816292 4.813623 1.411038 5.069335 2.439518 5.720738 0.000000 6.208415 5.228696 4.302181 3.865429 4.393885 5.738404 5.123798 6.349066 6.409799 4.379032 2.459672 5.013394 4.604534 2.821095 5.118969 1.409988 5.508165 2.439312 5.941629 0.000000 5.011957 6.449075 5.162045 4.394771 6.602720 5.279856 7.412469 6.213004 7.504170 2.848893 4.953245 5.263405 2.449919 5.609996 2.450446 5.248115 1.413390 6.431588 1.414076 6.122636 0.000000 6.465754 5.232917 5.138565 4.396752 5.157999 6.598854 6.109310 7.403818 7.432705 4.959175 2.848543 5.224308 5.477623 2.453186 5.386380 2.448616 6.319444 1.412483 6.236085 1.414675 6.669172 0.000000 1.496894 2.728922 4.346205 3.831096 4.871428 4.088519 6.110943 5.488160 6.027509 4.312083 5.004013 2.453509 5.462192 5.175951 4.257619 6.291550 6.352939 6.544641 5.353053 7.457032 6.313048 7.573159 0.000000 2.424036 4.219721 5.278998 4.855050 6.005158 4.662784 7.084435 5.950014 6.719295 4.940923 6.176136 3.723232 5.899853 6.447144 4.720728 7.399741 6.544324 7.827970 5.506495 8.628515 6.375821 8.823484 1.525092 0.000000 3.679723 2.644464 2.158824 2.961599 1.116470 2.714214 2.186701 3.339605 2.832852 4.383128 3.556039 2.825020 5.024755 4.335750 5.425978 4.127723 6.419831 5.401729 6.738872 5.232098 7.171162 5.792740 4.272808 5.471594 0.000000 4.428030 3.139138 2.123757 2.667331 1.101023 3.401612 2.187418 3.939478 3.506759 4.081846 2.479705 3.225352 4.597517 3.355030 5.205967 2.624495 5.988539 4.128449 6.466704 3.556533 6.806521 4.219906 5.362136 6.627785 1.782133 0.000000 2.895730 4.258843 2.125922 2.671984 3.402312 1.100919 3.941915 2.192563 3.506462 2.570018 4.114314 3.193798 2.571700 5.267600 3.601895 4.613138 3.586334 6.534438 4.387267 6.018067 4.386934 6.860053 4.061354 4.365100 3.700952 4.227954 0.000000 2.660850 3.465676 2.160410 2.977693 2.705552 1.117237 3.316472 2.177281 2.807461 3.659408 4.368478 2.826704 4.091636 5.354169 4.615011 5.054562 5.266374 6.667289 5.684875 6.426327 5.968019 7.133885 3.349890 3.935501 2.487618 3.700205 1.782922 0.000000 5.980259 5.031413 3.435127 4.682623 2.173558 3.920500 1.107066 3.504155 2.195193 5.910727 4.891640 5.124907 6.041943 5.872454 7.200010 4.717359 7.392250 6.574105 8.366325 5.561178 8.458064 6.444132 6.690565 7.750804 2.489593 2.517897 4.974678 4.111007 0.000000 5.799339 5.271134 2.747888 4.039664 2.171589 3.365507 1.107743 2.841340 2.183592 4.937855 4.213424 4.982967 4.736132 5.449501 6.325922 3.700113 5.993106 6.121430 7.315658 4.628888 7.182075 5.781537 6.841657 7.785315 3.094606 2.490747 4.206543 4.025751 1.786454 0.000000 5.150886 5.756634 2.745686 4.039054 3.366370 2.173114 2.842027 1.107980 2.185211 4.232244 4.957735 4.973901 3.614981 6.339029 5.563794 4.772410 4.594770 7.333034 6.247997 6.027817 5.846319 7.209467 6.253493 6.698747 4.042094 4.194952 2.506060 3.090184 3.865498 2.697417 0.000000 4.935642 5.832600 3.436276 4.686884 3.927648 2.174496 3.504719 1.107326 2.195450 4.954157 5.916201 5.116321 4.629192 7.175300 6.105960 6.079593 5.548719 8.343329 6.833243 7.418899 6.595988 8.457979 5.691781 5.893719 4.139883 4.975989 2.519107 2.485197 4.354745 3.864324 1.786214 0.000000 6.351633 6.323746 3.923303 5.429173 3.511109 3.507253 2.195039 2.194996 1.106561 6.176316 6.153621 5.991168 5.887592 7.399076 7.521414 5.957942 7.019159 8.306258 8.439310 7.048281 8.226330 8.160085 7.095975 7.713514 3.853445 4.353744 4.357481 3.829449 2.566197 2.499184 2.502161 2.565914 0.000000 5.159484 5.063502 3.393448 4.770261 2.844729 2.836415 2.179543 2.178886 1.109924 5.727935 5.684328 4.886299 5.830063 6.759278 6.931623 5.895160 7.072215 7.823994 8.007034 7.086040 8.075106 7.975118 5.643775 6.320853 2.676414 3.846702 3.837125 2.644406 2.486804 3.093095 3.094083 2.487145 1.780355 0.000000 4.433302 5.197899 2.512269 2.757714 3.807611 2.815135 4.193416 3.277272 4.360327 2.168928 3.418334 4.151242 1.095278 4.735873 3.425224 3.230394 2.180601 5.642184 3.911472 4.455204 3.443855 5.536039 5.882304 6.395964 4.653134 4.158701 2.455929 3.873829 5.264434 3.818653 2.700599 3.996577 4.976072 5.156513 0.000000 3.686619 2.467245 4.104655 2.822337 4.378974 5.227626 5.870450 6.549401 6.796099 3.595171 2.181908 2.596677 4.852782 1.093518 3.563742 3.435271 5.823591 2.168061 4.798250 3.914337 5.809012 3.436363 4.474205 5.769971 4.445069 3.870395 5.381449 5.309611 6.334012 6.101647 6.793424 7.389226 7.816103 6.948936 5.284212 0.000000 2.642526 3.632921 4.173485 2.781491 5.263132 4.639700 6.608254 6.103488 6.980956 2.179905 3.329832 2.717715 3.432418 3.347798 1.095329 4.468718 3.912436 4.488923 2.169098 5.379895 3.437433 5.394492 3.719970 4.317235 5.412210 5.301754 4.169125 4.816240 7.431059 6.785891 6.260123 6.650502 7.992653 7.193564 4.334294 2.963226 0.000000 5.155054 4.737959 2.594936 2.727223 3.030488 3.862412 3.531217 4.286089 4.550816 3.172681 2.170849 4.182604 3.028633 3.427108 4.367637 1.095355 4.159824 3.909727 5.215038 2.178296 5.138468 3.442638 6.520629 7.510050 4.069296 2.683868 4.144222 4.734419 4.285189 2.951483 3.868237 5.337030 5.168664 5.356534 2.522989 4.337971 4.912167 0.000000 5.893911 7.154932 4.915707 4.746538 6.291872 4.923298 6.660673 5.329130 6.634737 3.447093 5.294161 5.973967 2.173865 6.340465 3.913203 5.099904 1.096078 7.091362 3.435739 6.010981 2.179735 6.954682 7.300057 7.425081 7.070421 6.591822 4.132983 5.872229 7.738967 6.204367 4.637499 5.700952 7.114067 7.414734 2.507583 6.811627 5.008486 4.562349 0.000000 6.145604 4.720861 5.868330 4.769658 5.895907 7.224086 7.169636 8.331553 8.397664 5.388900 3.444064 4.983708 6.337623 2.173629 5.367785 3.910317 7.150716 1.095958 6.301721 3.435190 7.142001 2.178264 6.947572 8.244441 6.174461 5.024865 7.433453 7.484140 7.458101 7.140930 8.371597 9.302250 9.287886 8.701885 6.665559 2.486356 4.944892 5.005641 8.001049 0.000000 4.689813 6.097758 5.932032 4.748771 7.256325 6.150465 8.387080 7.411747 8.585425 3.446315 5.220455 5.070487 3.912263 5.361197 2.173606 5.947056 3.435084 6.189349 1.096006 6.707724 2.179521 6.821088 5.695916 5.731438 7.581713 7.353793 5.334491 6.530673 9.340864 8.358330 7.310238 7.799413 9.472228 8.949620 5.007401 5.197511 2.490571 6.200829 4.345427 6.610363 0.000000 7.140987 6.225105 4.942297 4.729079 4.978550 6.319719 5.420716 6.709292 6.713754 5.138626 3.448387 5.979040 5.101116 3.917083 5.956270 2.172795 5.901374 3.435471 6.651599 1.096020 6.635841 2.181201 8.427794 9.561831 5.911397 4.177097 6.610429 7.099462 5.811622 4.736775 6.246563 7.783454 7.203524 7.494053 4.801597 5.010343 6.331133 2.505331 6.224340 4.345618 7.452531 0.000000 6.002409 7.513314 6.227156 5.490190 7.673846 6.273705 8.425921 7.119936 8.462586 3.944741 5.996625 6.330286 3.444543 6.595308 3.444279 6.215576 2.183234 7.325809 2.182983 6.990448 1.095849 7.514107 7.234770 7.155605 8.254666 7.878378 5.331729 6.963078 9.484091 8.147220 6.690590 7.424473 9.130041 9.054942 4.352094 6.787891 4.341761 6.084541 2.517174 7.986719 2.515289 7.426686 0.000000 7.534630 6.229019 6.202090 5.492216 6.144747 7.669035 7.005101 8.415249 8.381887 6.003434 3.944391 6.290298 6.456767 3.446781 6.361586 3.443200 7.205030 2.181642 7.115135 2.184257 7.515611 1.095849 8.607843 9.871315 6.776333 5.158909 7.936062 8.212915 7.254092 6.617140 8.176282 9.482878 9.053598 8.942321 6.502123 4.339801 6.352159 4.350764 7.780341 2.514154 7.633371 2.518769 8.287720 0.000000 2.123315 2.639780 4.282324 4.082487 4.501694 3.977039 5.638109 5.218844 5.513265 4.854789 5.224111 2.693519 5.931416 5.465743 5.059194 6.441687 6.963511 6.810524 6.237974 7.613821 7.103419 7.781031 1.105179 2.203207 3.710071 5.061674 4.217737 3.049244 6.086316 6.494907 6.109575 5.409181 6.562405 4.970602 6.167359 4.831590 4.591071 6.617673 7.852482 7.242390 6.678624 8.550398 8.069169 8.811773 0.000000 2.120520 2.695247 4.967194 4.200964 5.400172 4.968889 6.763465 6.415098 6.870601 4.714742 5.110360 2.718517 6.001886 4.974045 4.435764 6.487429 6.857887 6.254949 5.538463 7.513931 6.666630 7.421711 1.105341 2.201355 4.788891 5.697693 4.956273 4.303167 7.272100 7.471199 7.134954 6.710834 7.961265 6.499951 6.510264 4.100110 3.658371 6.887634 7.871132 6.491781 5.729236 8.545485 7.569529 8.398394 1.787304 0.000000 3.398015 4.860641 6.227648 5.841325 6.806843 5.594217 7.863326 6.805798 7.458812 6.020426 7.105956 4.586144 7.002341 7.272075 5.757545 8.366477 7.642733 8.626083 6.522724 9.565581 7.432366 9.687996 2.166098 1.105491 6.146259 7.423887 5.381643 4.753919 8.437851 8.642339 7.627576 6.679564 8.432825 6.931682 7.478116 6.509725 5.260617 8.511836 8.518080 8.958921 6.655188 10.521546 8.176071 10.716708 2.555094 2.550268 0.000000 2.672954 4.659068 5.633214 4.990972 6.542263 5.104138 7.679365 6.454190 7.375986 4.773384 6.253664 4.007121 5.723839 6.457345 4.268330 7.480111 6.164916 7.799832 4.845000 8.665547 5.780198 8.812876 2.178320 1.103313 6.146189 7.089771 4.604750 4.571310 8.425849 8.269657 7.067905 6.427791 8.370894 7.105705 6.382016 5.767460 3.851810 7.631033 7.073406 8.179283 4.913326 9.605645 6.465527 9.839427 3.116112 2.551886 1.791921 0.000000 2.679533 4.629846 5.045398 4.897497 5.827257 4.150461 6.713902 5.272017 6.135706 4.918552 6.352511 3.994445 5.657205 6.848021 4.919324 7.446523 6.289583 8.256792 5.637702 8.758216 6.285921 9.122894 2.178311 1.103484 5.351829 6.594030 3.805084 3.421622 7.430378 7.404685 6.037064 5.058380 7.057806 5.743034 6.039016 6.312428 4.751876 7.394678 7.060084 8.791095 5.999032 9.616181 7.050690 10.199845 2.551483 3.114994 1.791873 1.787948 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H25NO2</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="-1.872666"
                                 y3="-0.9998"
                                 z3="-1.193521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.57631"
                                 y3="0.339957"
                                 z3="-2.577075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.409589"
                                 y3="1.233541"
                                 z3="0.42807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.145945"
                                 y3="-0.013234"
                                 z3="-0.20917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.223967"
                                 y3="2.499309"
                                 z3="-0.337235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.7985"
                                 y3="1.143774"
                                 z3="0.962444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.428757"
                                 y3="3.709174"
                                 z3="0.599352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.053202"
                                 y3="2.301684"
                                 z3="1.950251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.823619"
                                 y3="3.668456"
                                 z3="1.265279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.131564"
                                 y3="-1.202113"
                                 z3="0.785521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.638858"
                                 y3="0.192559"
                                 z3="-0.580569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.731961"
                                 y3="-0.24199"
                                 z3="-1.474165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.251594"
                                 y3="-0.972645"
                                 z3="2.178078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.209053"
                                 y3="-0.362589"
                                 z3="-1.751079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.148679"
                                 y3="-2.53736"
                                 z3="0.314224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.488121"
                                 y3="0.853245"
                                 z3="0.343503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.36245"
                                 y3="-2.052086"
                                 z3="3.081033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.596926"
                                 y3="-0.252767"
                                 z3="-1.994886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.264533"
                                 y3="-3.618555"
                                 z3="1.213459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.871783"
                                 y3="0.969167"
                                 z3="0.098335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.368542"
                                 y3="-3.382456"
                                 z3="2.6038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.435596"
                                 y3="0.413549"
                                 z3="-1.074145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.888392"
                                 y3="-1.080928"
                                 z3="-2.290066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.050038"
                                 y3="-1.908367"
                                 z3="-1.749854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.943318"
                                 y3="2.560628"
                                 z3="-1.188868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.788289"
                                 y3="2.514099"
                                 z3="-0.770098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.936486"
                                 y3="0.168955"
                                 z3="1.455099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.5502"
                                 y3="1.202066"
                                 z3="0.137964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.3029"
                                 y3="4.642331"
                                 z3="0.017139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.356787"
                                 y3="3.694619"
                                 z3="1.380251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.367739"
                                 y3="2.196116"
                                 z3="2.814321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.088489"
                                 y3="2.228643"
                                 z3="2.336279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.930132"
                                 y3="4.492754"
                                 z3="1.995802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.602595"
                                 y3="3.822442"
                                 z3="0.489768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.261536"
                                 y3="0.059237"
                                 z3="2.545167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.576059"
                                 y3="-0.862904"
                                 z3="-2.489174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.069229"
                                 y3="-2.738656"
                                 z3="-0.759514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.050596"
                                 y3="1.280945"
                                 z3="1.252045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.450734"
                                 y3="-1.85371"
                                 z3="4.155388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.020154"
                                 y3="-0.684127"
                                 z3="-2.909178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.274863"
                                 y3="-4.645162"
                                 z3="0.829792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.510369"
                                 y3="1.486775"
                                 z3="0.823283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.458222"
                                 y3="-4.221953"
                                 z3="3.302432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.511144"
                                 y3="0.498438"
                                 z3="-1.266176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.186599"
                                 y3="-0.0534"
                                 z3="-2.566974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.408969"
                                 y3="-1.544858"
                                 z3="-3.171373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.83213"
                                 y3="-2.007615"
                                 z3="-2.524833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.713669"
                                 y3="-2.918984"
                                 z3="-1.462086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.497062"
                                 y3="-1.42769"
                                 z3="-0.862839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO2/c1-2-24-20(23)21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)22-16-10-5-11-17-22/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,9,17,19,18,20,7,8,13,15,14,16,5,6,10,11,12,4,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s1s2s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2466916 0.2247247 0.1909536</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= 18915 NPrTT= 95845 LenC2= 17068 LenP2D= 53626.</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= 290 RedAO= T EigKep= 8.06D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 281 282 284 284 284 MxSgAt= 49 MxSgA2= 49.</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">-1018.61809984984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.62107202532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002972175482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.88912212805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268050102725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89344796113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.995674166921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.97015491250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.076706951371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.05877983262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088624920127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06192284587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003143013241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06221469792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291852058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06225597995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041282028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06226232763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006347680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06227157522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009247585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06227197915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000403938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06227206531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06227243961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06227251365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06227251616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06227251649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06227251646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.06227251651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1019.06227252</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">1.013788524207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.654588872779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.480325138199e+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=902825962.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274912 IEndB=      274912 NGot=   939524096 MDV=    49019075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019075 LenY=    48934534</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=  42195 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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523312 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=902565338.</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= 42195 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.18D+02 6.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.49D+02 3.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 5.17D-01 6.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.34D-04 8.41D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 2.79D-08 1.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.36D-12 1.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.45D-15 3.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 679 with 150 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 232.59 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">234.120 9.996 234.004 -8.247 6.662 229.650</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">376.508 27.008 405.379 -9.790 36.710 471.411</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">PT7413.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 04:34:22 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.80145 -18.75520 -14.00193 -10.01903 -9.96500 -9.95608 -9.91401 -9.91334 -9.91290 -9.90885 -9.90116 -9.90097 -9.90070 -9.89971 -9.89938 -9.89924 -9.89901 -9.89706 -9.89694 -9.89592 -9.89587 -9.89000 -9.88927 -9.88778 -1.00308 -0.92385 -0.85061 -0.77782 -0.76709 -0.73141 -0.70312 -0.69195 -0.67869 -0.66963 -0.66682 -0.66355 -0.62920 -0.58433 -0.56072 -0.55821 -0.54625 -0.53451 -0.53080 -0.52418 -0.50224 -0.48752 -0.46747 -0.45983 -0.45044 -0.43206 -0.42716 -0.41179 -0.40175 -0.39921 -0.39453 -0.39145 -0.38857 -0.38816 -0.37414 -0.37101 -0.36849 -0.36290 -0.36265 -0.35225 -0.34996 -0.34740 -0.34473 -0.33262 -0.32244 -0.31517 -0.31121 -0.30882 -0.30126 -0.29867 -0.29363 -0.29256 -0.29019 -0.28116 -0.27240 -0.26819 -0.25188 -0.23286 -0.22542 -0.22178 -0.21504 -0.20169 -0.17302</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.05024 -0.04663 -0.03620 -0.02261 -0.01848 0.05244 0.07167 0.08495 0.08741 0.09238 0.09896 0.10019 0.10385 0.10862 0.11967 0.12113 0.12923 0.13132 0.13286 0.13748 0.13815 0.14135 0.14233 0.14593 0.15153 0.15746 0.16361 0.16742 0.16874 0.17182 0.17435 0.17896 0.18365 0.18656 0.19163 0.19368 0.20304 0.20493 0.20584 0.21421 0.21539 0.21771 0.22702 0.23147 0.23532 0.23917 0.24073 0.24539 0.25171 0.26103 0.26734 0.26826 0.27479 0.28227 0.28364 0.28543 0.28987 0.29538 0.29982 0.30372 0.30728 0.31102 0.31709 0.32807 0.33576 0.34831 0.35146 0.35753 0.35997 0.36304 0.36647 0.36914 0.37158 0.37830 0.38500 0.38886 0.39654 0.39826 0.40569 0.40775 0.41245 0.41491 0.42634 0.42725 0.42949 0.43846 0.43987 0.44472 0.45123 0.45911 0.46937 0.47539 0.47695 0.48609 0.49808 0.50369 0.50701 0.51325 0.52763 0.54297 0.54958 0.56060 0.57458 0.58068 0.59313 0.59749 0.60629 0.61450 0.62128 0.62572 0.63759 0.64783 0.66475 0.67103 0.69229 0.70154 0.71127 0.72918 0.74219 0.75363 0.77919 0.78739 0.81366 0.84007 0.84570 0.85561 0.86370 0.87298 0.88588 0.89517 0.90155 0.92271 0.92453 0.93469 0.94853 0.95161 0.96527 0.97482 0.98158 0.99156 1.01266 1.02138 1.02756 1.03978 1.04869 1.06161 1.06329 1.06695 1.07825 1.08871 1.10222 1.10881 1.12320 1.12436 1.14804 1.15114 1.16254 1.18259 1.18709 1.20017 1.20579 1.23158 1.24724 1.25954 1.26932 1.27845 1.28950 1.31088 1.37276 1.39313 1.40022 1.41213 1.42970 1.50603 1.52839 1.55714 1.65402 1.76081 1.88252 22.31544 22.40372 22.48693 22.49717 22.52233 22.55785 22.56553 22.57282 22.59189 22.61254 22.61964 22.62599 22.64744 22.67919 22.68362 22.70012 22.70772 22.73530 22.74621 22.78234 22.81704 31.59952 41.53269 41.62819</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.274261 -0.237345 -0.186488 0.070856 -0.381218 -0.377357 -0.403841 -0.404657 -0.403297 0.396339 0.374032 0.146671 -0.373220 -0.373828 -0.348741 -0.342029 -0.259739 -0.249974 -0.251944 -0.254327 -0.248018 -0.246494 -0.231861 -0.673238 0.206673 0.250025 0.255739 0.191417 0.195850 0.202811 0.200792 0.193658 0.213482 0.191220 0.259040 0.242082 0.217640 0.245634 0.223305 0.222157 0.221411 0.223054 0.226518 0.226151 0.226025 0.227402 0.210375 0.232224 0.229291</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 N C C 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">-0.274261 -0.237345 -0.186488 0.070856 0.075480 0.069800 -0.005179 -0.010207 0.001405 0.396339 0.374032 0.146671 -0.114179 -0.131746 -0.131101 -0.096394 -0.036434 -0.027817 -0.030533 -0.031273 -0.021500 -0.020343 0.221565 -0.001349</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">-7.14325983e-01 -1.48964503e-01 3.05846646e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34120484e+02 9.99563097e+00 2.34004425e+02 -8.24689631e+00 6.66160170e+00 2.29650278e+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">-13.8399 -3.7468 -0.0011 -0.0008 -0.0005 5.0516 21.0062 36.9180 54.2801</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        y3="1.211926"
                        z3="-3.056118"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.22143"
                        y3="-0.381008"
                        z3="-3.742861"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.753885"
                        y3="-0.15738"
                        z3="-3.541543"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.150439"
                        y3="-1.455184"
                        z3="-2.463333"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.585542"
                        y3="0.139789"
                        z3="-1.782521"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25NO2/c1-2-24-20(23)21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)22-16-10-5-11-17-22/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,9,17,19,18,20,7,8,13,15,14,16,5,6,10,11,12,4,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s1s2s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
