<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000127964</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.7558"
                        y3="-0.7293"
                        z3="-0.7419"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.6435"
                        y3="3.4999"
                        z3="-0.9909"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-6.5837"
                        y3="1.0525"
                        z3="0.2706"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.9048"
                        y3="0.2762"
                        z3="-0.3192"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.4008"
                        y3="0.0185"
                        z3="-0.1465"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.1425"
                        y3="-1.0104"
                        z3="-0.6074"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.1605"
                        y3="1.3207"
                        z3="0.1000"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0473"
                        y3="-1.5359"
                        z3="0.6164"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1264"
                        y3="-0.2385"
                        z3="1.3511"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1143"
                        y3="-1.7304"
                        z3="-0.3965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0707"
                        y3="0.7654"
                        z3="0.7224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9249"
                        y3="-2.5659"
                        z3="0.9551"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0489"
                        y3="-2.9431"
                        z3="-1.0749"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8644"
                        y3="-3.7844"
                        z3="0.2788"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.5837"
                        y3="1.6460"
                        z3="-0.2262"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.3979"
                        y3="0.7775"
                        z3="1.1121"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.9264"
                        y3="-3.9730"
                        z3="-0.7360"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.3165"
                        y3="2.2836"
                        z3="0.5306"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.4534"
                        y3="2.5702"
                        z3="-0.8054"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2676"
                        y3="1.7018"
                        z3="0.5332"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.7953"
                        y3="2.5982"
                        z3="-0.4255"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4941"
                        y3="0.7476"
                        z3="0.5825"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7314"
                        y3="0.9885"
                        z3="-1.1355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.5565"
                        y3="-0.6700"
                        z3="0.6937"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.7937"
                        y3="-0.4743"
                        z3="-1.0448"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.3156"
                        y3="-1.7245"
                        z3="0.2085"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.5034"
                        y3="-1.4570"
                        z3="-1.5412"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.7576"
                        y3="1.8115"
                        z3="0.9946"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.0069"
                        y3="1.9946"
                        z3="-0.7514"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.4324"
                        y3="-0.4197"
                        z3="2.3913"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.1285"
                        y3="0.2092"
                        z3="1.4549"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.6608"
                        y3="-2.4346"
                        z3="1.7440"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.6703"
                        y3="-3.1009"
                        z3="-1.8735"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.7200"
                        y3="0.4080"
                        z3="1.0489"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.5479"
                        y3="-4.5863"
                        z3="0.5422"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.5401"
                        y3="1.6408"
                        z3="-0.5246"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.7752"
                        y3="0.0844"
                        z3="1.8581"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.8808"
                        y3="-4.9210"
                        z3="-1.2639"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.9758"
                        y3="2.7678"
                        z3="1.4517"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.2179"
                        y3="2.9875"
                        z3="-0.3022"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.3810"
                        y3="2.0565"
                        z3="0.6443"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.0726"
                        y3="3.2643"
                        z3="-1.5498"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.3118"
                        y3="1.7188"
                        z3="0.8332"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.1488"
                        y3="4.0392"
                        z3="-1.6316"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
               </bondArray>
               <formula concise="C 18 H 23 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</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/C18H23NO2/c1-19-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(20)11-9-15/h2-3,6-11,19-20H,4-5,12-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,17,5,4,12,13,15,16,19,20,7,6,9,11,8,21,10,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44OONCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;;s8;s1s8;s9;s8;s10;s12;s11;s11;s13s14;s3;s15;s16;s2s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s3;s14;s15;s16;s17;s18;s18;s18;s19;s20;s2;/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-21954.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=000127964.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 opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000127964</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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="44">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">6 10 21 44 7 18 34 5 6 22 23 7 24 25 26 27 28 29 9 10 12 11 30 31 13 15 16 14 32 17 33 17 35 19 36 20 37 38 39 40 41 21 42 21 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4213 1.3706 1.3609 0.9727 1.4583 1.4561 1.0197 1.5278 1.523 1.0972 1.0972 1.5276 1.0974 1.0973 1.098 1.0962 1.0971 1.0966 1.4931 1.3908 1.3949 1.5149 1.0993 1.0986 1.3911 1.3829 1.3833 1.3949 1.0868 1.3948 1.0862 1.3947 1.0861 1.395 1.0854 1.3949 1.0859 1.086 1.095 1.0949 1.0944 1.3949 1.0867 1.3949 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">6 21 7 7 18 5 5 5 6 6 22 4 4 4 7 7 24 1 1 1 4 4 26 3 3 3 5 5 28 9 9 10 8 8 8 11 11 30 1 1 8 9 9 15 8 8 14 10 10 17 12 12 17 11 11 19 11 11 20 13 13 14 3 3 3 39 39 40 15 15 21 16 16 21 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 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 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 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">10 44 18 34 34 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 12 12 11 30 31 30 31 31 8 13 13 15 16 16 14 32 32 17 33 33 17 35 35 19 36 36 20 37 37 14 38 38 39 40 41 40 41 41 21 42 42 21 43 43 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">116.8125 108.9069 110.8888 109.6336 109.3198 111.654 110.2475 110.3867 109.3354 109.1809 105.863 111.1867 109.3479 109.4997 109.9208 109.685 107.1102 109.8267 110.6564 108.7341 109.2625 109.9121 108.4287 110.3315 110.2006 109.91 109.2874 109.2021 107.8628 121.0263 119.2625 119.7112 113.8695 109.7021 110.6383 109.1732 109.5943 103.3324 120.4812 118.9467 120.5721 119.1536 119.1412 121.7053 120.0001 120.8671 119.1328 119.7103 121.0848 119.2026 120.0038 120.0054 119.9907 119.1516 121.6079 119.2385 119.1485 121.4198 119.4317 120.0025 120.0005 119.9968 111.5611 111.2491 109.4283 109.1195 107.8799 107.4597 119.998 119.2823 120.7197 119.9962 119.666 120.3377 119.9806 120.0189 120.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">10 10 10 6 6 44 44 18 18 18 34 34 34 7 7 7 34 34 34 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 10 10 10 12 12 12 9 9 12 12 9 9 10 10 8 8 30 30 31 31 1 1 8 8 9 9 16 16 9 9 15 15 8 8 32 32 10 10 33 33 12 12 35 35 11 11 36 36 11 11 37 37 15 15 42 42 16 16 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">6 6 6 10 10 21 21 7 7 7 7 7 7 18 18 18 18 18 18 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 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">4 26 27 8 13 19 20 5 28 29 5 28 29 39 40 41 39 40 41 7 24 25 7 24 25 7 24 25 1 26 27 1 26 27 1 26 27 3 28 29 3 28 29 3 28 29 11 30 31 11 30 31 1 13 1 13 14 32 14 32 15 16 15 16 15 16 17 33 17 33 19 36 19 36 20 37 20 37 17 35 17 35 14 38 14 38 13 38 13 38 21 42 21 42 21 43 21 43 2 20 2 20 2 19 2 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">150.9699 30.2592 -88.7272 -119.9896 60.0036 0.0084 179.9803 178.9666 58.191 -60.5522 58.1614 -62.6141 178.6427 -61.2736 60.8351 179.4235 59.717 -178.1742 -59.5858 -178.2819 60.1579 -56.9157 59.9725 -61.5877 -178.6613 -56.6362 -178.1964 64.7301 -179.1753 -57.6263 61.2388 -56.9046 64.6444 -176.4904 58.4846 -179.9664 -61.1012 -179.6344 -58.3144 59.4608 -58.4091 62.9109 -179.314 59.1078 -179.5722 -61.7971 -90.0018 147.3192 33.9528 90.0091 -32.6699 -146.0362 -0.0079 179.999 179.9811 -0.012 179.9936 0.0376 0.0044 -179.9516 90.0 -90.0004 -147.0317 32.968 -34.5166 145.4831 -179.9734 0.5786 0.0198 -179.4282 -179.9822 0.5345 0.0181 -179.4652 179.9955 -0.0529 -0.0049 179.9468 -0.0049 179.978 179.9519 -0.0652 -0.0201 -179.8775 179.4383 -0.419 0.0127 179.8701 -179.9701 -0.1127 -0.026 -179.8963 179.4697 -0.4006 -0.0005 179.991 -179.9532 0.0384 179.9929 0.021 -0.1386 179.8894 -179.9795 -0.0076 0.029 -179.999</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">238</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14878 NPrTT= 75201 LenC2= 12347 LenP2D= 38276.</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= 256 RedAO= T EigKep= 5.72D-04 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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 238</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="126">0.00008 0.00197 0.00357 0.00396 0.00544 0.00756 0.00892 0.00921 0.01578 0.01670 0.01949 0.02138 0.02155 0.02156 0.02156 0.02158 0.02159 0.02164 0.02169 0.02174 0.02188 0.02192 0.02203 0.02212 0.02235 0.02246 0.02279 0.02301 0.02781 0.03583 0.03689 0.04394 0.04862 0.04908 0.05357 0.05452 0.05574 0.05782 0.06526 0.07003 0.07595 0.08252 0.08331 0.09188 0.10143 0.11193 0.11853 0.12160 0.12229 0.12799 0.13383 0.13977 0.15810 0.15878 0.15944 0.15970 0.15998 0.16001 0.16002 0.16009 0.16023 0.16068 0.16229 0.16468 0.21653 0.21853 0.21959 0.21972 0.22064 0.22153 0.22566 0.22618 0.22809 0.23569 0.24031 0.24145 0.24575 0.24912 0.25301 0.26460 0.29641 0.29897 0.30220 0.31229 0.33106 0.33705 0.33791 0.33838 0.33960 0.33976 0.33986 0.33999 0.34056 0.34126 0.34186 0.34255 0.34295 0.34523 0.34663 0.35173 0.35208 0.35233 0.35271 0.35277 0.35331 0.35608 0.35994 0.37204 0.37401 0.38505 0.42404 0.42769 0.43182 0.43519 0.44424 0.46250 0.46428 0.46651 0.46876 0.47296 0.48432 0.48509 0.51058 0.52785 0.53239 0.54815</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.90205954D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00788336 0.00004417 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00002706 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.78536 2.66699 2.66443 1.86929 2.79055 2.78690 1.94471 2.91999 2.89177 2.09194 2.09223 2.91239 2.10013 2.09257 2.09845 2.09803 2.11972 2.09523 2.88756 2.69405 2.67044 2.89273 2.09001 2.08775 2.67677 2.68060 2.68005 2.67251 2.07294 2.67054 2.06712 2.66670 2.06938 2.66614 2.07044 2.66688 2.07309 2.07079 2.11350 2.09017 2.08707 2.67655 2.07612 2.66751 2.06755 2.06104 1.92911 2.00118 1.94225 1.95473 1.95209 1.92420 1.92029 1.89803 1.90138 1.86558 1.96279 1.90944 1.93143 1.90535 1.89031 1.86158 1.86877 1.91119 1.91526 1.93744 1.93677 1.89432 1.93620 1.97124 1.88226 1.90642 1.90816 1.85701 2.11418 2.11215 2.05685 1.98538 1.89885 1.89463 1.89889 1.90891 1.87403 2.01792 2.15287 2.11240 2.10912 2.11298 2.06108 2.12634 2.06644 2.09040 2.08898 2.11058 2.08362 2.08309 2.09860 2.10149 2.11400 2.07907 2.09011 2.12165 2.08454 2.07699 2.09867 2.08449 2.10003 1.99753 1.91017 1.91498 1.87380 1.88733 1.87595 2.08858 2.09588 2.09872 2.08275 2.12272 2.07771 2.14275 2.04213 2.09830 3.08322 0.98118 -1.09642 -3.05088 0.09249 -0.01321 3.13038 -3.09320 1.04292 -1.00402 0.94897 -1.19809 3.03815 -0.98734 1.11646 -3.11228 1.24739 -2.93200 -0.87756 -3.13146 1.03140 -1.01480 1.03758 -1.08275 -3.12894 -1.01577 -3.13610 1.10089 -3.12505 -1.03981 1.06834 -0.99582 1.08942 -3.08561 1.03155 3.11679 -1.05825 -3.12834 -0.94432 1.08121 -1.00568 1.17834 -3.07932 1.01485 -3.08432 -1.05878 -1.69593 2.46764 0.43347 1.44058 -0.67903 -2.71320 0.00603 -3.13729 -3.13064 0.00922 -3.13945 -0.00078 -0.00277 3.13589 1.10586 -2.03813 -3.05773 0.08146 -1.01563 2.12357 3.13003 -0.00734 -0.00969 3.13613 3.13950 0.00140 0.00023 -3.13787 -3.14031 -0.00069 -0.00105 3.13857 -0.00319 3.14112 3.14137 0.00250 0.00350 -3.13821 3.14094 -0.00077 0.00283 -3.13864 -3.14148 0.00023 0.00139 -3.13994 3.13947 -0.00186 0.00023 -3.14157 -3.13939 0.00198 3.14143 -0.00222 -0.00042 3.13911 3.14107 0.00142 -0.00032 -3.13996</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">0.000011 0.000002 0.035346 0.007883</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 NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.459089e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">6 10 21 44 7 18 34 5 6 22 23 7 24 25 26 27 28 29 9 10 12 11 30 31 13 15 16 14 32 17 33 17 35 19 36 20 37 38 39 40 41 21 42 21 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4739 1.4113 1.41 0.9892 1.4767 1.4748 1.0291 1.5452 1.5303 1.107 1.1072 1.5412 1.1113 1.1073 1.1105 1.1102 1.1217 1.1087 1.528 1.4256 1.4131 1.5308 1.106 1.1048 1.4165 1.4185 1.4182 1.4142 1.097 1.4132 1.0939 1.4112 1.0951 1.4109 1.0956 1.4113 1.097 1.0958 1.1184 1.1061 1.1044 1.4164 1.0986 1.4116 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">6 21 7 7 18 5 5 5 6 6 22 4 4 4 7 7 24 1 1 1 4 4 26 3 3 3 5 5 28 9 9 10 8 8 8 11 11 30 1 1 8 9 9 15 8 8 14 10 10 17 12 12 17 11 11 19 11 11 20 13 13 14 3 3 3 39 39 40 15 15 21 16 16 21 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 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 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 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">10 44 18 34 34 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 12 12 11 30 31 30 31 31 8 13 13 15 16 16 14 32 32 17 33 33 17 35 35 19 36 36 20 37 37 14 38 38 39 40 41 40 41 41 21 42 42 21 43 43 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">118.089 110.53 114.6593 111.2827 111.9978 111.8466 110.2487 110.0243 108.7494 108.9411 106.89 112.4595 109.4028 110.6629 109.1685 108.3071 106.6607 107.0726 109.5034 109.7365 111.007 110.9685 108.5368 110.9363 112.9436 107.8457 109.23 109.3293 106.3989 121.1333 121.0171 117.8489 113.7542 108.7958 108.5546 108.7984 109.3727 107.374 115.6182 123.3501 121.0316 120.8435 121.065 118.0914 121.8303 118.3983 119.7712 119.6896 120.9272 119.3828 119.3522 120.2411 120.4065 121.1234 119.1218 119.7544 121.5613 119.4356 119.003 120.245 119.4323 120.3227 114.4502 109.4445 109.7204 107.3606 108.1358 107.4843 119.6671 120.085 120.2479 119.3329 121.6228 119.0443 122.7707 117.0055 120.2237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">10 10 10 6 6 44 44 18 18 18 34 34 34 7 7 7 34 34 34 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 10 10 10 12 12 12 9 9 12 12 9 9 10 10 8 8 30 30 31 31 1 1 8 8 9 9 16 16 9 9 15 15 8 8 32 32 10 10 33 33 12 12 35 35 11 11 36 36 11 11 37 37 15 15 42 42 16 16 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">6 6 6 10 10 21 21 7 7 7 7 7 7 18 18 18 18 18 18 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 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">4 26 27 8 13 19 20 5 28 29 5 28 29 39 40 41 39 40 41 7 24 25 7 24 25 7 24 25 1 26 27 1 26 27 1 26 27 3 28 29 3 28 29 3 28 29 11 30 31 11 30 31 1 13 1 13 14 32 14 32 15 16 15 16 15 16 17 33 17 33 19 36 19 36 20 37 20 37 17 35 17 35 14 38 14 38 13 38 13 38 21 42 21 42 21 43 21 43 2 20 2 20 2 19 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">176.6555 56.2172 -62.8205 -174.8025 5.2994 -0.7571 179.3574 -177.2275 59.7551 -57.5261 54.372 -68.6454 174.0735 -56.5703 63.9683 -178.3207 71.4699 -167.9914 -50.2804 -179.4194 59.0947 -58.1437 59.449 -62.0369 -179.2753 -58.1993 -179.6852 63.0764 -179.0521 -59.5766 61.2114 -57.0562 62.4193 -176.7927 59.1032 178.5788 -60.6333 -179.2404 -54.1056 61.9488 -57.621 67.5138 -176.4318 58.1469 -176.7183 -60.6639 -97.1696 141.3852 24.8363 82.5394 -38.9058 -155.4547 0.3457 -179.7536 -179.3722 0.5284 -179.877 -0.0448 -0.1586 179.6735 63.361 -116.7763 -175.1952 4.6675 -58.1911 121.6716 179.3377 -0.4205 -0.5551 179.6867 179.8798 0.08 0.0132 -179.7867 -179.9266 -0.0396 -0.0603 179.8268 -0.1826 179.9732 179.9875 0.1433 0.2006 -179.8062 179.9626 -0.0442 0.1623 -179.8308 -179.9938 0.0131 0.0796 -179.9053 179.8782 -0.1067 0.0135 -179.999 -179.874 0.1136 179.9908 -0.1273 -0.0243 179.8576 179.9698 0.0813 -0.0181</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.7558"
                                 y3="-0.7293"
                                 z3="-0.7419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.6435"
                                 y3="3.4999"
                                 z3="-0.9909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-6.5837"
                                 y3="1.0525"
                                 z3="0.2706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.9048"
                                 y3="0.2762"
                                 z3="-0.3192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.4008"
                                 y3="0.0185"
                                 z3="-0.1465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.1425"
                                 y3="-1.0104"
                                 z3="-0.6074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.1605"
                                 y3="1.3207"
                                 z3="0.1000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0473"
                                 y3="-1.5359"
                                 z3="0.6164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1264"
                                 y3="-0.2385"
                                 z3="1.3511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1143"
                                 y3="-1.7304"
                                 z3="-0.3965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0707"
                                 y3="0.7654"
                                 z3="0.7224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9249"
                                 y3="-2.5659"
                                 z3="0.9551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0489"
                                 y3="-2.9431"
                                 z3="-1.0749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.8644"
                                 y3="-3.7844"
                                 z3="0.2788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.5837"
                                 y3="1.6460"
                                 z3="-0.2262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.3979"
                                 y3="0.7775"
                                 z3="1.1121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.9264"
                                 y3="-3.9730"
                                 z3="-0.7360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.3165"
                                 y3="2.2836"
                                 z3="0.5306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.4534"
                                 y3="2.5702"
                                 z3="-0.8054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.2676"
                                 y3="1.7018"
                                 z3="0.5332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.7953"
                                 y3="2.5982"
                                 z3="-0.4255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.4941"
                                 y3="0.7476"
                                 z3="0.5825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.7314"
                                 y3="0.9885"
                                 z3="-1.1355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.5565"
                                 y3="-0.6700"
                                 z3="0.6937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.7937"
                                 y3="-0.4743"
                                 z3="-1.0448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.3156"
                                 y3="-1.7245"
                                 z3="0.2085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.5034"
                                 y3="-1.4570"
                                 z3="-1.5412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.7576"
                                 y3="1.8115"
                                 z3="0.9946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.0069"
                                 y3="1.9946"
                                 z3="-0.7514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.4324"
                                 y3="-0.4197"
                                 z3="2.3913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.1285"
                                 y3="0.2092"
                                 z3="1.4549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.6608"
                                 y3="-2.4346"
                                 z3="1.7440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.6703"
                                 y3="-3.1009"
                                 z3="-1.8735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.7200"
                                 y3="0.4080"
                                 z3="1.0489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.5479"
                                 y3="-4.5863"
                                 z3="0.5422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.5401"
                                 y3="1.6408"
                                 z3="-0.5246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.7752"
                                 y3="0.0844"
                                 z3="1.8581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.8808"
                                 y3="-4.9210"
                                 z3="-1.2639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.9758"
                                 y3="2.7678"
                                 z3="1.4517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.2179"
                                 y3="2.9875"
                                 z3="-0.3022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.3810"
                                 y3="2.0565"
                                 z3="0.6443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.0726"
                                 y3="3.2643"
                                 z3="-1.5498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.3118"
                                 y3="1.7188"
                                 z3="0.8332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.1488"
                                 y3="4.0392"
                                 z3="-1.6316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23NO2/c1-19-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(20)11-9-15/h2-3,6-11,19-20H,4-5,12-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,17,5,4,12,13,15,16,19,20,7,6,9,11,8,21,10,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44OONCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;;s8;s1s8;s9;s8;s10;s12;s11;s11;s13s14;s3;s15;s16;s2s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s3;s14;s15;s16;s17;s18;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 6.862986 0.000000 6.177733 11.559895 0.000000 2.409960 8.235305 3.805892 0.000000 3.768253 9.727925 2.451159 1.527825 0.000000 1.421283 8.157185 4.975007 1.522991 2.524081 0.000000 4.930789 10.102346 1.458264 2.520891 1.527623 3.878500 0.000000 2.397238 6.393383 8.065454 4.447263 5.716640 3.456683 6.853000 0.000000 2.857308 5.641861 7.891755 4.393790 5.732259 3.888092 6.597080 1.493080 0.000000 1.370612 6.944278 7.283732 3.625932 4.848431 2.378240 6.113856 1.390786 2.510820 0.000000 3.516732 4.127007 8.670939 5.106843 6.572150 4.761606 7.279148 2.520826 1.514854 3.362805 0.000000 3.665932 6.926156 9.271334 5.746945 6.921497 4.626525 8.126484 1.394919 2.492230 2.408974 3.342599 0.000000 2.378937 7.913890 7.859171 4.433883 5.425203 2.959074 6.833610 2.416094 3.789636 1.391095 4.590309 2.789723 0.000000 4.152218 7.899149 9.734786 6.292165 7.341366 4.953350 8.685807 2.416067 3.777284 2.781689 4.576027 1.394914 2.415850 0.000000 3.373612 3.658427 8.203991 4.693787 6.202366 4.591987 6.759916 3.334994 2.499668 3.686220 1.382920 4.387709 4.912814 5.461050 0.000000 4.791762 3.658632 10.020783 6.482588 7.935986 6.070362 8.635139 3.335095 2.499818 4.398575 1.383283 3.656870 5.462750 4.884357 2.415918 0.000000 3.653960 8.350212 9.092332 5.736507 6.682712 4.267515 8.110025 2.789813 4.282812 2.409154 5.088103 2.415937 1.394831 1.394716 5.680238 5.664895 0.000000 7.330730 12.117588 1.456092 4.920865 3.753725 6.238249 2.400193 9.195058 8.849676 8.496382 9.511112 10.445158 9.173066 11.007859 8.955046 10.835352 10.425676 0.000000 4.603227 2.386481 9.226612 5.848857 7.343390 5.829425 7.768685 4.567131 3.781563 4.912611 2.395399 5.455107 6.020858 6.473280 1.394990 2.789742 6.719376 9.864988 0.000000 5.724568 2.386911 10.873880 7.362217 8.856447 7.053111 9.445738 4.567270 3.781648 5.467563 2.395623 4.886666 6.477539 5.994871 2.789825 1.394931 6.706552 11.598701 2.416048 0.000000 5.646669 1.360949 10.516529 7.091849 8.597020 6.950723 9.061706 5.072262 4.280911 5.682199 2.766058 5.663248 6.720360 6.705371 2.416108 2.416007 7.176884 11.157294 1.394921 1.394886 0.000000 2.637604 7.809999 4.112794 1.097249 2.167610 2.151755 2.769646 4.213910 3.830295 3.728629 4.566978 5.535854 4.778608 6.295060 4.253184 5.915829 5.976816 5.061376 5.452146 6.828874 6.633049 0.000000 2.647405 7.792124 4.101393 1.097171 2.169313 2.149720 2.745422 4.870351 4.750929 4.004566 5.153807 6.219767 4.815726 6.775116 4.458612 6.531810 6.177021 5.047407 5.430736 7.230447 6.759663 1.750962 0.000000 4.063223 10.240407 2.693615 2.156241 1.097365 2.763355 2.163373 5.670832 5.737048 4.912164 6.780927 6.758055 5.431817 7.148397 6.626623 8.095850 6.558662 4.045733 7.866695 9.138705 9.038048 2.505085 3.070437 0.000000 4.057266 10.240015 2.695458 2.158168 1.097345 2.739997 2.160355 6.164727 6.390894 5.107499 7.195821 7.315325 5.435683 7.552415 6.770303 8.562799 6.712362 4.056158 7.864271 9.451595 9.143014 3.070717 2.530038 1.765487 0.000000 2.080062 8.784190 5.092373 2.151377 2.740827 1.097996 4.168749 3.392794 3.919323 2.504091 5.069844 4.387164 2.953466 4.660529 5.172405 6.302426 4.056895 6.416979 6.497369 7.428559 7.512043 2.506595 3.056075 2.523692 3.045446 0.000000 2.054880 8.715037 5.121431 2.158330 2.778923 1.096213 4.179633 4.155591 4.798499 2.870094 5.566447 5.202981 2.990011 5.273222 5.297379 6.845315 4.329218 6.438197 6.428811 7.754198 7.573840 3.061119 2.489387 3.135182 2.541178 1.779965 0.000000 5.048317 9.755695 2.105920 2.741548 2.155056 4.167526 1.097052 6.711556 6.241077 6.181879 6.913328 7.988679 7.070466 8.699273 6.459863 8.221627 8.292362 2.643131 7.470887 9.037652 8.705612 2.534786 3.052891 2.507753 3.063550 4.368594 4.711135 0.000000 5.048918 9.770031 2.101984 2.749276 2.153656 4.153980 1.096639 7.140633 6.857449 6.342576 7.333174 8.471137 7.074365 9.037307 6.620677 8.694517 8.415256 2.657310 7.482667 9.367619 8.828888 3.106197 2.517473 3.064517 2.495397 4.690012 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5.487446 3.377484 6.347249 6.546198 7.285005 2.147053 3.876378 7.372554 9.666697 1.086699 3.405631 2.162275 5.633403 5.331916 8.028510 7.834426 6.872848 6.574992 7.432108 7.236636 5.432677 4.705463 6.608522 6.938592 9.603203 8.138445 2.456694 4.962297 8.276549 9.546154 9.377980 10.749447 0.000000 6.729777 2.635580 11.927422 8.421498 9.908856 8.067865 10.505481 5.368988 4.649389 6.357920 3.380233 5.463022 7.285072 6.517449 3.876385 2.151010 7.354639 12.644545 3.402990 1.086574 2.158111 7.870080 8.312772 10.154269 10.509886 8.391889 8.763608 10.071120 10.443304 4.695807 5.434335 5.010797 8.145014 12.104914 6.890436 4.961736 2.466338 8.253395 12.347796 12.644845 13.698266 4.308094 0.000000 6.898207 0.972661 11.301562 8.101595 9.563849 8.131906 9.851485 6.764211 6.027447 7.147793 4.536252 7.433982 8.116133 8.371190 3.779192 4.327866 8.682241 11.798743 2.390596 3.188089 1.912098 7.737247 7.542548 10.166899 10.034158 8.854077 8.629493 9.549007 9.422419 6.591232 6.352810 7.451101 8.617614 11.768666 9.038116 4.472190 5.287535 9.544643 11.613782 11.492399 12.888239 2.217604 3.579394 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3452068 0.1365445 0.1046182</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.94440 -9.91249 -9.90349 -9.90331 -9.89785 -9.89629 -9.89558 -9.89444 -9.89421 -9.89410 -9.89312 -9.89307 -9.89214 -9.89059 -9.89030 -9.88854 -0.98508 -0.97934 -0.83157 -0.78873 -0.77731 -0.73028 -0.71546 -0.68179 -0.67737 -0.67187 -0.64855 -0.61220 -0.59908 -0.56570 -0.56207 -0.54834 -0.53416 -0.52974 -0.51891 -0.49421 -0.47797 -0.44904 -0.43921 -0.43373 -0.43120 -0.41720 -0.41217 -0.40800 -0.39758 -0.39010 -0.38765 -0.37581 -0.37437 -0.37234 -0.36587 -0.35677 -0.34527 -0.33760 -0.33238 -0.32528 -0.32089 -0.31658 -0.30977 -0.30362 -0.29890 -0.29663 -0.29082 -0.28638 -0.28230 -0.27645 -0.23456 -0.22269 -0.21846 -0.19876 -0.18374 -0.16630</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.03558 -0.02837 -0.02266 -0.00541 0.04433 0.06359 0.07310 0.07732 0.08758 0.09403 0.10306 0.10744 0.11752 0.12178 0.12218 0.12734 0.13392 0.13946 0.14428 0.14601 0.15142 0.15387 0.16013 0.16409 0.16864 0.17459 0.17879 0.18435 0.18972 0.19461 0.19848 0.20461 0.20633 0.21403 0.21707 0.22340 0.22964 0.23440 0.23552 0.24067 0.24722 0.25520 0.26220 0.26403 0.27303 0.27474 0.28810 0.28893 0.29369 0.29745 0.30095 0.30986 0.31397 0.32147 0.33035 0.33690 0.33834 0.34403 0.34546 0.35499 0.36027 0.36631 0.37294 0.37679 0.37895 0.38098 0.38315 0.39156 0.39735 0.40321 0.40650 0.40925 0.41591 0.41868 0.42628 0.43425 0.44191 0.44585 0.45311 0.45741 0.47311 0.48476 0.49659 0.50035 0.50696 0.50993 0.51841 0.52359 0.52841 0.53699 0.55052 0.55858 0.56783 0.57684 0.61239 0.62335 0.65329 0.65934 0.66676 0.66867 0.68086 0.68579 0.69738 0.71384 0.72228 0.73372 0.74270 0.74926 0.77930 0.80285 0.81491 0.82291 0.85566 0.87379 0.89000 0.89487 0.90638 0.92082 0.92569 0.93581 0.94335 0.95405 0.97176 0.98054 0.98877 0.99040 0.99782 1.01741 1.02183 1.03818 1.04785 1.06102 1.07260 1.07350 1.08060 1.09724 1.12010 1.13199 1.15214 1.16688 1.17896 1.18255 1.18593 1.20618 1.20901 1.22807 1.24159 1.26678 1.28572 1.32384 1.36123 1.40298 1.45071 1.47369 1.50791 1.54210 1.73521 1.82519 22.27423 22.37447 22.49516 22.53582 22.56162 22.56240 22.58546 22.58933 22.59862 22.64351 22.65465 22.68079 22.68359 22.70421 22.71604 22.73200 22.80406 22.83422 31.51299 41.53214 41.59940</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="256">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="256">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="256">1.13215 0.85955 0.92822 0.90122 0.98373 1.18341 1.32454 0.14388 0.37590 0.45389 1.13223 0.85950 0.94639 0.88045 1.18649 1.13122 1.16968 0.40334 0.33802 0.36765 1.15937 0.83096 0.84072 0.74477 0.93983 0.96760 1.14285 0.13241 0.16182 0.33868 1.17424 0.81417 0.72593 0.60377 0.87468 0.87990 0.93027 0.07998 0.11288 0.20079 1.17425 0.81421 0.72534 0.60250 0.86835 0.88438 0.92825 0.08557 0.11254 0.17644 1.17436 0.81411 0.74649 0.60201 0.71249 0.93173 0.96897 0.01281 0.13263 0.19861 1.17430 0.81421 0.73394 0.60729 0.80413 0.90234 0.94202 0.02228 0.12991 0.26711 1.17432 0.81385 0.75817 0.35210 0.86861 0.90508 0.84802 0.01828 -0.08301 -0.02777 1.17415 0.81408 0.71611 0.77089 0.92880 0.88772 0.90652 0.22274 0.12652 0.19559 1.17434 0.81381 0.77101 0.28784 0.84761 0.84342 0.89073 0.08050 0.03669 0.03579 1.17432 0.81395 0.75580 0.34542 0.91139 0.85575 0.85393 -0.22100 0.00436 -0.01534 1.17435 0.81400 0.75374 0.52654 0.86015 0.90781 0.86710 0.18763 0.04914 0.23263 1.17430 0.81401 0.75082 0.52156 0.87644 0.91027 0.86587 0.17506 0.06763 0.20931 1.17436 0.81412 0.75340 0.51440 0.86202 0.91694 0.85272 0.16464 0.10938 0.09767 1.17434 0.81398 0.75433 0.52931 0.94620 0.85194 0.84075 0.20509 0.10559 0.14775 1.17434 0.81401 0.75235 0.52981 0.92183 0.86336 0.85407 0.05206 0.19291 0.23281 1.17437 0.81411 0.75387 0.52139 0.85218 0.91992 0.85506 0.07474 0.14391 0.12808 1.17423 0.81437 0.73525 0.67132 0.91581 0.84666 0.94169 0.19322 0.12829 0.22792 1.17428 0.81409 0.74448 0.52650 0.90691 0.88425 0.86800 0.04040 0.23560 0.24581 1.17430 0.81410 0.74842 0.51963 0.94179 0.86131 0.84787 0.18682 0.12477 0.15390 1.17438 0.81402 0.77813 0.26757 0.88524 0.82275 0.86126 -0.01792 0.05083 0.05308 0.51669 0.28031 0.51631 0.27285 0.51872 0.29685 0.51553 0.26437 0.51960 0.28125 0.52290 0.27546 0.52258 0.29246 0.52028 0.26269 0.51683 0.27065 0.51474 0.26565 0.52093 0.24218 0.51848 0.24372 0.51371 0.24277 0.52084 0.24976 0.51794 0.21747 0.52113 0.24457 0.52074 0.24891 0.52037 0.28787 0.51704 0.25519 0.51769 0.25261 0.51968 0.26398 0.51614 0.23578 0.49405 0.15414</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5619 0.0642 0.8737</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7075</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.1892 -115.4706 -120.2040</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.4338 -4.9017 -5.7652</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.2346 7.4840 2.7506 -7.4338 -4.9017 -5.7652</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.8424 -7.8521 -9.4655 19.3391 -23.0676 76.2827 26.2232 4.4125 -50.3857 -30.0948</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10028.5467 -3273.9432 -586.4446 -313.2530 -305.1054 59.3813 -90.1409 0.9556 -29.4360 -2158.2563 -1599.2320 -622.1691 -55.6253 -63.3738 80.1450</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.873838"
                                 y3="-0.813113"
                                 z3="0.348978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.515168"
                                 y3="3.684584"
                                 z3="-1.265558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-6.744552"
                                 y3="1.259107"
                                 z3="-0.234561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.049818"
                                 y3="0.234075"
                                 z3="0.264721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.520072"
                                 y3="0.148719"
                                 z3="-0.202925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.242667"
                                 y3="-0.992028"
                                 z3="-0.167571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.342802"
                                 y3="1.383812"
                                 z3="0.212842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.32767"
                                 y3="-1.677554"
                                 z3="0.76152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.633773"
                                 y3="-0.434813"
                                 z3="1.596253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.05587"
                                 y3="-1.854587"
                                 z3="0.142163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.38204"
                                 y3="0.656256"
                                 z3="0.826241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.299489"
                                 y3="-2.686152"
                                 z3="0.573752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.227314"
                                 y3="-3.009908"
                                 z3="-0.62691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.035585"
                                 y3="-3.841911"
                                 z3="-0.197369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.785815"
                                 y3="1.298145"
                                 z3="-0.289411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.687957"
                                 y3="1.056671"
                                 z3="1.207812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.767143"
                                 y3="-3.99976"
                                 z3="-0.795283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.59234"
                                 y3="2.428077"
                                 z3="0.064937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.469091"
                                 y3="2.306192"
                                 z3="-1.001806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.386718"
                                 y3="2.062364"
                                 z3="0.506424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.773414"
                                 y3="2.686286"
                                 z3="-0.601345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.002884"
                                 y3="0.320301"
                                 z3="1.367364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.572358"
                                 y3="1.143007"
                                 z3="-0.149622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.990639"
                                 y3="-0.763492"
                                 z3="0.223119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.574597"
                                 y3="0.049174"
                                 z3="-1.304431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.678328"
                                 y3="-1.923457"
                                 z3="0.251643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.217237"
                                 y3="-1.081073"
                                 z3="-1.273933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.249067"
                                 y3="1.534406"
                                 z3="1.320434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.913281"
                                 y3="2.288214"
                                 z3="-0.263491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.240848"
                                 y3="-0.733787"
                                 z3="2.471054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.681864"
                                 y3="-0.025588"
                                 z3="1.979616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.283073"
                                 y3="-2.556533"
                                 z3="1.041802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.205463"
                                 y3="-3.14638"
                                 z3="-1.097184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.16633"
                                 y3="0.381541"
                                 z3="0.098636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.808159"
                                 y3="-4.607228"
                                 z3="-0.326195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.776022"
                                 y3="1.004407"
                                 z3="-0.596717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.168891"
                                 y3="0.576848"
                                 z3="2.069177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.544579"
                                 y3="-4.890336"
                                 z3="-1.393744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.629119"
                                 y3="2.708158"
                                 z3="1.14709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.216739"
                                 y3="3.307435"
                                 z3="-0.490985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.625244"
                                 y3="2.236441"
                                 z3="-0.275865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.990465"
                                 y3="2.793162"
                                 z3="-1.86249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.394202"
                                 y3="2.372034"
                                 z3="0.799902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.001652"
                                 y3="4.048283"
                                 z3="-2.028782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23NO2/c1-19-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(20)11-9-15/h2-3,6-11,19-20H,4-5,12-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,17,5,4,12,13,15,16,19,20,7,6,9,11,8,21,10,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44OONCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;;s8;s1s8;s9;s8;s10;s12;s11;s11;s13s14;s3;s15;s16;s2s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s3;s14;s15;s16;s17;s18;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 7.202596 0.000000 6.252991 11.564047 0.000000 2.416318 8.454394 3.866656 0.000000 3.811134 9.760486 2.486417 1.545195 0.000000 1.473949 8.291237 5.033792 1.530260 2.547377 0.000000 4.981632 10.230288 1.476693 2.565612 1.541168 3.924305 0.000000 2.400851 6.559094 8.647365 4.802450 6.201735 3.752394 7.359905 0.000000 2.826113 5.784621 8.741714 4.914917 6.437962 4.295154 7.341241 1.528033 0.000000 1.411310 7.249098 7.488842 3.744706 5.007152 2.474513 6.295862 1.425629 2.572919 0.000000 3.603826 4.254013 9.207791 5.477100 6.996852 5.009233 7.783237 2.561748 1.530769 3.490467 0.000000 3.691720 6.991321 9.900157 6.102319 7.426044 4.904161 8.665995 1.413138 2.560705 2.431376 3.352947 0.000000 2.489228 8.228926 7.800821 4.391464 5.346444 2.888681 6.795452 2.474041 3.877784 1.416486 4.728755 2.816227 0.000000 4.235192 7.996092 10.154436 6.533644 7.674751 5.140638 9.050804 2.470840 3.871285 2.825599 4.626155 1.414232 2.448968 0.000000 3.455243 3.754640 8.530632 4.982234 6.410372 4.635559 7.146802 3.188908 2.565538 3.621972 1.418515 4.108957 4.767170 5.146943 0.000000 5.004364 3.702400 10.533691 6.853006 8.377726 6.423484 9.091292 3.639521 2.568090 4.775257 1.418220 4.042103 5.935707 5.357329 2.432720 0.000000 3.762562 8.562593 9.186711 5.798117 6.746512 4.301097 8.205522 2.851398 4.379423 2.446729 5.188036 2.438833 1.413189 1.411156 5.418615 6.173414 0.000000 7.464868 12.245030 1.474766 5.048570 3.834846 6.353753 2.484509 9.844186 9.780706 8.765973 10.159094 11.147309 9.181173 11.492540 9.452624 11.420683 10.580077 0.000000 4.767584 2.481121 9.304637 6.029603 7.358077 5.811615 7.959386 4.503598 3.867917 4.944126 2.464066 5.237809 5.972609 6.215643 1.410863 2.815910 6.534854 10.118556 0.000000 5.997216 2.405830 11.184786 7.661796 9.137621 7.330233 9.757570 4.838371 3.873284 5.850763 2.469444 5.187433 6.949940 6.394029 2.825257 1.411251 7.179492 11.992767 2.451836 0.000000 5.894561 1.409957 10.620686 7.302048 8.682160 7.064799 9.244714 5.184801 4.375930 5.915442 2.845162 5.693539 6.960826 6.767613 2.444338 2.436390 7.333381 11.388194 1.416368 1.411585 0.000000 2.618125 8.647068 4.177033 1.107005 2.190230 2.157814 2.817658 4.807511 4.703315 3.948067 5.422461 6.146847 4.771918 6.720012 5.160690 6.733130 6.128056 5.215567 6.284842 7.640825 7.442575 0.000000 2.638177 7.611698 4.174673 1.107162 2.187474 2.160415 2.804412 4.898567 4.819661 3.997285 5.072997 6.238639 4.793093 6.788580 4.363173 6.406373 6.165809 5.186295 5.243608 7.050131 6.546341 1.778608 0.000000 4.119024 10.600090 2.715987 2.182580 1.111340 2.784999 2.176014 6.406748 6.773209 5.163749 7.532320 7.547551 5.334623 7.682533 7.101645 8.921919 6.683011 4.120676 8.159104 9.797987 9.454594 2.536745 3.101896 0.000000 4.144023 9.789869 2.705044 2.195764 1.107339 2.795434 2.161831 6.487411 6.869648 5.211350 7.300898 7.632996 5.358721 7.749880 6.560872 8.694608 6.722149 4.079352 7.402652 9.361479 8.782823 3.111637 2.557150 1.779586 0.000000 2.120972 9.246535 5.186452 2.189319 2.809372 1.110451 4.247229 4.045796 4.755865 2.737256 5.708976 5.046198 2.821294 5.109115 5.531730 7.094012 4.156725 6.566446 6.779159 8.115821 7.975105 2.526780 3.094422 2.587106 3.147774 0.000000 2.123761 8.248444 5.201280 2.188666 2.821790 1.110231 4.249154 4.131007 4.846225 2.787592 5.346250 5.137220 2.845845 5.183407 4.759663 6.752801 4.201710 6.557319 5.788721 7.527489 7.108676 3.091527 2.517284 3.167615 2.614486 1.802664 0.000000 5.059368 10.327192 2.174920 2.764433 2.184533 4.199461 1.121707 7.340473 7.164313 6.404370 7.697348 8.680515 7.047052 9.180124 7.220595 8.950492 8.443817 2.804612 8.096815 9.684508 9.296517 2.553741 3.078804 2.559535 3.090428 4.439351 4.771107 0.000000 5.129371 9.583821 2.100822 2.823294 2.176171 4.231001 1.108749 7.465080 7.330582 6.482269 7.554635 8.801666 7.082405 9.266582 6.771912 8.812645 8.490503 2.702736 7.419221 9.334546 8.702372 3.190923 2.608522 3.091227 2.492301 4.795681 4.431900 1.786001 0.000000 3.769718 6.217460 9.593195 5.813417 7.323867 5.208737 8.191184 2.155713 1.105985 3.384384 2.158139 2.723036 4.568362 4.101591 3.457740 2.625955 4.848438 10.605582 4.621074 4.035218 4.846162 5.461315 5.792862 7.572880 7.830557 5.526246 5.832672 7.909960 8.233577 0.000000 2.387338 6.244257 7.855232 4.115062 5.643935 3.754637 6.434633 2.151700 1.104790 2.667084 2.164667 3.416396 4.065310 4.597406 2.849466 3.286877 4.847823 8.840187 4.185720 4.500642 4.855234 3.751247 4.060693 5.983901 6.198463 4.228320 4.483795 6.167985 6.456845 1.781429 0.000000 4.560639 6.767090 10.804697 6.963968 8.352054 5.868906 9.519412 2.162120 2.743958 3.422998 3.343701 1.096955 3.913178 2.178065 4.344243 3.639606 3.433321 12.003133 5.337134 4.779003 5.516114 6.920651 7.027955 8.505267 8.604505 6.046771 6.147603 9.466300 9.610181 2.539960 3.748529 0.000000 2.765048 8.911568 7.129792 4.084593 4.758572 2.565385 6.273466 3.468284 4.761140 2.189902 5.570438 3.910054 1.093873 3.434796 5.417937 6.850124 2.170387 8.556710 6.575864 7.808653 7.684729 4.617639 4.600556 4.663573 4.648180 2.341838 2.306603 6.641187 6.631573 5.516339 4.771587 5.007009 0.000000 6.409784 12.215912 1.029097 4.122500 2.673542 5.118595 2.083949 8.765120 8.963877 7.560578 9.579992 9.961837 7.757467 10.129186 9.007311 10.931679 9.106860 2.090676 9.887194 11.681796 11.201778 4.352896 4.663266 2.461753 2.965830 5.047632 5.340104 2.549076 2.973680 9.765620 8.080717 10.895498 7.029093 0.000000 5.329940 8.517654 11.210556 7.622551 8.737116 6.213346 10.130216 3.458029 4.741734 3.920648 5.404993 2.181555 3.443248 1.095069 5.993327 5.933547 2.180551 12.562598 6.954624 6.904242 7.362253 7.804928 7.876950 8.711906 8.783172 6.134987 6.211810 10.264012 10.352376 4.811444 5.552416 2.510440 4.340238 11.160588 0.000000 2.630542 4.648861 7.533595 3.996566 5.379209 3.644503 6.183797 3.056474 2.759747 3.039474 2.173778 4.160669 4.137912 5.023223 1.095628 3.426137 5.008113 8.514347 2.173758 3.920882 3.437019 4.313438 3.380939 6.087034 5.481100 4.607020 3.710451 6.344925 5.841863 3.818147 2.776192 4.652992 4.626638 7.997027 5.974379 0.000000 5.506378 4.571476 11.174790 7.448712 8.991320 6.969397 9.724684 3.855494 2.770188 5.151912 2.178080 4.046990 6.281745 5.404966 3.429615 1.097031 6.381408 12.073549 3.912913 2.167118 3.426050 7.210598 7.119554 9.439356 9.386600 7.512614 7.396467 9.496077 9.531839 2.365717 3.539818 3.414418 7.264431 11.506886 5.870609 4.336053 0.000000 4.655398 9.450464 9.606809 6.475321 7.242985 4.946620 8.752560 3.947197 5.475227 3.437095 6.250542 3.436448 2.172525 2.180277 6.407614 7.212199 1.095817 11.040669 7.459717 8.167785 8.273964 6.881784 6.903939 7.091103 7.114261 4.679402 4.706641 9.066996 9.088305 5.923757 5.921501 4.344867 2.488369 9.459282 2.518651 5.952883 7.417383 0.000000 7.659645 12.420064 2.188874 5.279173 4.247286 6.665852 2.802492 9.980341 9.791894 8.993752 10.224312 11.313909 9.519983 11.752339 9.627703 11.437102 10.920907 1.118415 10.332143 12.050222 11.535826 5.210800 5.449954 4.457314 4.733947 6.838422 7.036199 2.659397 3.088992 10.536419 8.788567 12.116270 8.976399 2.593564 12.830519 8.751573 12.024383 11.445623 0.000000 7.610313 11.763496 2.117631 5.232578 4.163229 6.582657 2.776210 9.971249 9.833237 8.940817 10.044919 11.296696 9.422280 11.696361 9.226260 11.263403 10.827284 1.106073 9.750833 11.712610 11.008246 5.489355 5.135325 4.694455 4.273041 6.964977 6.698286 3.208833 2.529128 10.702856 8.921931 12.123598 8.840512 2.985138 12.773709 8.318615 11.985121 11.325038 1.792339 0.000000 8.353114 13.256962 2.119881 5.948705 4.606120 7.153463 3.426403 10.745047 10.765122 9.605884 11.174611 12.012642 9.908211 12.272156 10.453265 12.458253 11.286140 1.104429 11.118279 13.036619 12.411085 6.163014 6.152152 4.739086 4.716972 7.276595 7.284545 3.799947 3.712345 11.594818 9.840032 12.904142 9.203395 2.389422 13.325204 9.487079 13.112718 11.667316 1.799884 1.782468 0.000000 5.108820 2.743188 9.016873 6.039736 7.220411 5.926199 7.750489 5.226091 4.744467 5.418751 3.456729 6.004469 6.334100 6.840969 2.179803 3.914542 6.984214 9.781534 1.098635 3.447876 2.186508 6.440539 5.145511 8.107736 7.137293 6.965177 5.749858 8.007890 7.104469 5.593002 4.941616 6.222940 6.788064 9.669997 7.602276 2.505335 5.011546 7.832398 10.079743 9.322989 10.748051 0.000000 7.045340 2.600311 12.233481 8.726899 10.209879 8.400874 10.798355 5.739104 4.759558 6.840667 3.466657 5.934108 7.912176 7.133580 3.919221 2.192680 8.034554 13.007443 3.436097 1.094098 2.165456 8.662717 8.116537 10.863201 10.449921 9.160654 8.611547 10.688861 10.362530 4.731016 5.417236 5.367136 8.809507 12.736593 7.527670 5.014831 2.516970 9.004052 13.032284 12.711302 14.061314 4.341786 0.000000 7.284045 0.989184 11.246316 8.338559 9.547782 8.237740 9.972116 6.908051 6.232647 7.424693 4.720185 7.417759 8.346703 8.335145 3.936827 4.418562 8.760968 11.892408 2.537381 3.243366 1.986128 8.631059 7.428962 10.444402 9.490501 9.245764 8.096584 10.154439 9.256896 6.798319 6.609438 7.319046 8.930011 11.945490 8.901747 4.660545 5.373276 9.604871 12.130826 11.347510 12.876102 2.376521 3.570779 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3290830 0.1274896 0.0976861</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= 242 242 242 242 243 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14878 NPrTT= 75201 LenC2= 12111 LenP2D= 37401.</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= 256 RedAO= T EigKep= 6.34D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44.</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">-903.263555357974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.397579447399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134024089425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.639476808285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241897360886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.647946271928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008469463643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.659868385164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011922113236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.660852226161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000983840997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.660876397401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024171240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.660885183060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008785659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.661049698923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164515863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.661049780551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.661050026659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.661050181443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.661050191355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.661050191619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.661050191647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.661050191691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-903.661050192</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.005604427341e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.229763901881e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.863054786984e+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=549795342.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218318 IEndB=      218318 NGot=   939524096 MDV=   398215923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215923 LenY=   398149946</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=  32896 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">-1.00791138e+00 2.52455067e-02 3.43725954e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013620608 0.036048874 0.000128816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031307944 0.014309760 -0.003207630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004429121 -0.000261025 -0.011005139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004413103 -0.000209762 -0.000736404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004672505 0.003869326 -0.003516036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024141576 -0.001329291 -0.000889759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002647995 -0.013469688 -0.002828113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006400044 0.012233964 0.014242053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007347234 0.010926492 0.015853184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001283071 -0.014950201 -0.007589723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026517247 -0.025025270 0.016991413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005611714 -0.007659936 -0.000661417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002157658 -0.013719907 -0.008526328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009789468 -0.009816197 0.004046805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003398208 0.014815939 -0.012842508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016022065 0.005282574 -0.000617699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001520332 -0.009363460 -0.006217497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012231826 -0.001481190 0.000464046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011654928 0.001305916 -0.004773567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017557373 -0.002323877 0.006949915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011517361 -0.010436971 0.005156552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003199354 0.001611673 0.006416800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000359880 0.003737970 -0.006132042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002312389 -0.005188816 0.006275170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004828133 -0.001791162 -0.004276670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000620549 -0.006529841 0.005167396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006843706 -0.004786032 -0.006650591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010286332 0.008784922 0.009587569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001048715 0.004532792 -0.004875522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005177355 -0.003568729 0.003616370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005108684 0.002044108 -0.005053570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002854739 0.003262398 0.005097976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005054467 0.001358436 -0.004347684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002148774 -0.009749956 0.004115304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004006698 -0.005107730 0.001577873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005794455 -0.003543175 -0.000345185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970009 -0.004183088 0.004515707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000398352 -0.005664096 -0.003524175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002873870 0.012338776 0.010197150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815460 0.003245626 -0.004638270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007486366 0.000236399 0.000582411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001557356 0.006357591 -0.006141063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006018515 0.002849650 -0.000557800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002770663 0.011006214 -0.011028117</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036048874</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008985124</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688502937529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688761001933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000258064403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688761287360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688649794828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111492532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688648643298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001151530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688650558678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001915379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688650554730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688650618502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688650618973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688650619087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688650619095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-903.688650619</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.990275404070e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.157338955047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.827808230866e+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=549795342.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218318 IEndB=      218318 NGot=   939524096 MDV=   398215923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215923 LenY=   398149946</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=  32896 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">
                  <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="256">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="256">-18.788883 -18.785132 -13.979497 -9.959242 -9.958893 -9.955351 -9.920053 -9.910738 -9.908991 -9.903323 -9.903070 -9.902587 -9.902189 -9.902150 -9.900355 -9.899208 -9.898709 -9.896600 -9.896439 -9.895683 -9.894870 -0.963471 -0.961598 -0.818036 -0.776856 -0.766396 -0.727522 -0.707881 -0.675365 -0.670706 -0.667019 -0.646953 -0.607937 -0.599081 -0.563604 -0.554757 -0.542083 -0.531033 -0.526660 -0.513654 -0.484740 -0.473899 -0.445255 -0.432735 -0.429191 -0.425343 -0.419594 -0.404515 -0.400836 -0.394279 -0.386566 -0.382126 -0.371199 -0.369970 -0.367818 -0.356064 -0.346356 -0.345269 -0.337456 -0.332034 -0.326663 -0.317880 -0.317526 -0.310323 -0.304830 -0.303244 -0.295172 -0.290935 -0.285052 -0.281049 -0.272329 -0.267360 -0.220361 -0.217595 -0.191086 -0.182658 -0.165534 -0.036625 -0.030369 -0.023655 -0.012709 0.037932 0.048550 0.061980 0.074455 0.087961 0.091779 0.100847 0.104376 0.110477 0.111084 0.117132 0.121720 0.132368 0.135142 0.138829 0.142028 0.146631 0.150830 0.151604 0.159367 0.162222 0.165138 0.166577 0.176133 0.178658 0.184056 0.188779 0.194394 0.199154 0.199843 0.204826 0.207732 0.215263 0.224485 0.232003 0.233083 0.237970 0.244982 0.254093 0.258846 0.262657 0.267912 0.271525 0.284684 0.286977 0.292621 0.298527 0.301776 0.313847 0.321320 0.325268 0.328751 0.335434 0.338491 0.342664 0.347973 0.352841 0.359541 0.364044 0.366108 0.369664 0.371590 0.377763 0.381675 0.388775 0.393154 0.400223 0.406104 0.409325 0.413916 0.415179 0.424034 0.427154 0.435111 0.444544 0.447601 0.456422 0.466910 0.469527 0.479004 0.482212 0.496314 0.505776 0.508922 0.518761 0.521152 0.534948 0.552833 0.569756 0.579999 0.595621 0.602965 0.621075 0.632723 0.636685 0.655226 0.666108 0.671403 0.693365 0.705225 0.715396 0.723287 0.744857 0.749934 0.768315 0.781475 0.801750 0.842751 0.847906 0.859544 0.875403 0.904171 0.908938 0.914410 0.923602 0.925748 0.942833 0.956858 0.970373 0.977357 0.982871 0.990174 0.998918 1.005042 1.022807 1.044917 1.054588 1.058163 1.065926 1.069830 1.071143 1.077686 1.122277 1.127868 1.135011 1.145225 1.150381 1.166191 1.183796 1.193656 1.196884 1.219397 1.253067 1.260530 1.271092 1.317349 1.385616 1.416291 1.455642 1.479611 1.497183 1.534217 1.725461 1.825273 22.269224 22.367819 22.485533 22.533801 22.546244 22.558146 22.577031 22.582925 22.587826 22.638043 22.642577 22.667075 22.669959 22.687880 22.707007 22.711486 22.780962 22.800909 31.500533 41.525442 41.578504</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.990275404070D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6087.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jul  3 11:46:22 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.286481 -0.414967 -0.259023 -0.396612 -0.371812 -0.294225 -0.397545 0.372349 -0.743115 0.218266 0.521429 -0.373091 -0.365275 -0.259646 -0.369273 -0.387556 -0.237643 -0.648763 -0.440320 -0.372908 0.310652 0.203002 0.210833 0.184428 0.220098 0.199142 0.201633 0.184959 0.217034 0.212522 0.219606 0.236882 0.237802 0.243524 0.229399 0.264597 0.234300 0.230350 0.191760 0.227772 0.229698 0.216338 0.248073 0.351810</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.292082 -0.438204 -0.294927 -0.396356 -0.371271 -0.301356 -0.363165 0.339071 -0.708804 0.215818 0.517267 -0.366315 -0.362848 -0.250536 -0.349356 -0.432458 -0.243078 -0.626097 -0.383628 -0.343924 0.276902 0.211881 0.209021 0.179259 0.216922 0.205862 0.204564 0.178769 0.208737 0.211091 0.244496 0.232703 0.246535 0.249321 0.224530 0.253263 0.226554 0.223431 0.190244 0.226261 0.222083 0.213038 0.246716 0.350066</array>
                     </list>
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               <property>
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                            dictRef="x:d"
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4771 -0.5487 -0.2576</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5295</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.1885 -121.4544 -122.5149</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4885 -3.9025 -3.7656</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.1359 0.5982 -0.4623 -4.4885 -3.9025 -3.7656</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-62.8225 -18.2434 -26.4875 -0.4401 -51.6220 69.3929 47.1825 15.9532 -58.4063 -24.9149</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9827.3723 -3609.1460 -574.4406 -141.6181 -215.8911 33.9538 23.5071 -74.3255 7.8978 -2352.5293 -1835.8566 -653.9211 33.7264 -90.0524 138.7581</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-903.6886506</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.816E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.845E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.1010268,0.4447263,-0.3436995,-3.3371176,-2.9014326,-2.7995968</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H23N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3679801 -0.2158842 -0.1013549</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.87383758"
                        y3="-0.81311329"
                        z3="0.34897764">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016324 0.000007186 0.000002783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007867 0.000002178 -0.000003699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001267 -0.000001961 -0.000000580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004023 0.000003923 -0.000001081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001084 -0.000000121 0.000001365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012878 -0.000004632 -0.000000390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004111 0.000000616 0.000003232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005807 0.000005263 -0.000001112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000645 -0.000004235 0.000004009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014568 -0.000010390 -0.000005643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017459 0.000003268 -0.000019412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000290 -0.000004717 0.000000609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003613 0.000000024 -0.000000961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002985 0.000003682 -0.000000961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002441 -0.000006794 0.000014259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010891 0.000003771 0.000004568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004901 0.000000536 -0.000003478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001109 0.000006151 0.000002532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010043 0.000006846 -0.000002544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001415 -0.000006850 0.000010446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000012483 -0.000005401 0.000001498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002808 -0.000001376 0.000000287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002472 -0.000000207 -0.000000683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001954 0.000000294 -0.000000546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000017 0.000001977 -0.000001513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003583 0.000001337 -0.000001734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000537 0.000002043 0.000000145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003616 -0.000000280 -0.000001238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001777 -0.000000426 -0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000583 -0.000001011 -0.000000478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000807 -0.000001546 0.000002990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000918 -0.000001810 -0.000001910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002017 0.000001590 -0.000003469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000642 -0.000000632 -0.000005284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001286 -0.000001346 -0.000001856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002607 0.000000384 -0.000000929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002219 -0.000001156 0.000001552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002159 0.000000344 -0.000002019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001899 -0.000001091 -0.000000887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001585 0.000000517 -0.000000602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001065 -0.000000522 0.000001601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000534 0.000000205 0.000003812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000088 0.000000532 0.000002072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001057 0.000003838 0.000005269</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.51516777"
                        y3="3.68458411"
                        z3="-1.26555846"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-6.74455155"
                        y3="1.25910712"
                        z3="-0.23456139"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.04981776"
                        y3="0.23407464"
                        z3="0.26472083"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.52007229"
                        y3="0.14871938"
                        z3="-0.20292489"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.24266713"
                        y3="-0.99202842"
                        z3="-0.1675706"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.34280193"
                        y3="1.38381183"
                        z3="0.2128417"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.32766992"
                        y3="-1.67755372"
                        z3="0.76151968"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.63377257"
                        y3="-0.43481303"
                        z3="1.59625329"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0558704"
                        y3="-1.8545868"
                        z3="0.14216316"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.38204018"
                        y3="0.65625552"
                        z3="0.82624053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.29948861"
                        y3="-2.6861516"
                        z3="0.57375173"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.22731378"
                        y3="-3.00990771"
                        z3="-0.62690996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.03558524"
                        y3="-3.84191061"
                        z3="-0.19736923"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.78581517"
                        y3="1.29814455"
                        z3="-0.28941069"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.68795659"
                        y3="1.05667124"
                        z3="1.20781226"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.76714337"
                        y3="-3.99976014"
                        z3="-0.79528344"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.59233964"
                        y3="2.42807659"
                        z3="0.06493736"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.46909103"
                        y3="2.30619208"
                        z3="-1.00180628"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.38671754"
                        y3="2.06236395"
                        z3="0.50642402"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.77341422"
                        y3="2.6862856"
                        z3="-0.60134507"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.00288372"
                        y3="0.32030057"
                        z3="1.36736436"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.57235765"
                        y3="1.14300719"
                        z3="-0.14962239"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.99063938"
                        y3="-0.76349156"
                        z3="0.22311909"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.57459715"
                        y3="0.04917431"
                        z3="-1.30443136"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.67832809"
                        y3="-1.92345723"
                        z3="0.25164325"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.21723719"
                        y3="-1.08107319"
                        z3="-1.27393264"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.249067"
                        y3="1.53440628"
                        z3="1.32043444"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.91328063"
                        y3="2.2882142"
                        z3="-0.26349086"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.2408485"
                        y3="-0.73378672"
                        z3="2.47105422"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.68186396"
                        y3="-0.02558785"
                        z3="1.97961571"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.28307321"
                        y3="-2.55653277"
                        z3="1.04180185"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.2054632"
                        y3="-3.14637971"
                        z3="-1.09718399"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.16633015"
                        y3="0.38154104"
                        z3="0.09863614"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.80815867"
                        y3="-4.60722801"
                        z3="-0.32619517"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.77602216"
                        y3="1.00440655"
                        z3="-0.5967166"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.16889147"
                        y3="0.57684813"
                        z3="2.06917675"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.54457892"
                        y3="-4.89033646"
                        z3="-1.3937437"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.62911939"
                        y3="2.70815768"
                        z3="1.14708999"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.21673928"
                        y3="3.30743536"
                        z3="-0.49098493"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.62524439"
                        y3="2.23644139"
                        z3="-0.27586548"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.99046532"
                        y3="2.79316239"
                        z3="-1.86249045"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.39420207"
                        y3="2.37203421"
                        z3="0.79990185"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.00165197"
                        y3="4.04828292"
                        z3="-2.02878225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H23NO2/c1-19-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(20)11-9-15/h2-3,6-11,19-20H,4-5,12-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,17,5,4,12,13,15,16,19,20,7,6,9,11,8,21,10,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44OONCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;;s8;s1s8;s9;s8;s10;s12;s11;s11;s13s14;s3;s15;s16;s2s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s3;s14;s15;s16;s17;s18;s18;s18;s19;s20;s2;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000127964</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H23NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.87384"
                        y3="-0.81311"
                        z3="0.34898"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.51517"
                        y3="3.68458"
                        z3="-1.26556"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-6.74455"
                        y3="1.25911"
                        z3="-0.23456"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.04982"
                        y3="0.23408"
                        z3="0.26472"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.52007"
                        y3="0.14872"
                        z3="-0.20293"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.24267"
                        y3="-0.99203"
                        z3="-0.16757"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.3428"
                        y3="1.38381"
                        z3="0.21284"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.32767"
                        y3="-1.67755"
                        z3="0.76152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.63377"
                        y3="-0.43481"
                        z3="1.59625"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.05587"
                        y3="-1.85459"
                        z3="0.14216"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.38204"
                        y3="0.65626"
                        z3="0.82624"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.29949"
                        y3="-2.68615"
                        z3="0.57375"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.22731"
                        y3="-3.00991"
                        z3="-0.62691"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.03559"
                        y3="-3.84191"
                        z3="-0.19737"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.78582"
                        y3="1.29815"
                        z3="-0.28941"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.68796"
                        y3="1.05667"
                        z3="1.20781"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.76714"
                        y3="-3.99976"
                        z3="-0.79528"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.59234"
                        y3="2.42808"
                        z3="0.06494"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.46909"
                        y3="2.30619"
                        z3="-1.00181"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.38672"
                        y3="2.06236"
                        z3="0.50642"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.77341"
                        y3="2.68629"
                        z3="-0.60135"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.00288"
                        y3="0.3203"
                        z3="1.36736"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.57236"
                        y3="1.14301"
                        z3="-0.14962"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.99064"
                        y3="-0.76349"
                        z3="0.22312"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5746"
                        y3="0.04917"
                        z3="-1.30443"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.67833"
                        y3="-1.92346"
                        z3="0.25164"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.21724"
                        y3="-1.08107"
                        z3="-1.27393"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.24907"
                        y3="1.53441"
                        z3="1.32043"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.91328"
                        y3="2.28821"
                        z3="-0.26349"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.24085"
                        y3="-0.73379"
                        z3="2.47105"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.68186"
                        y3="-0.02559"
                        z3="1.97962"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.28307"
                        y3="-2.55653"
                        z3="1.0418"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.20546"
                        y3="-3.14638"
                        z3="-1.09718"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.16633"
                        y3="0.38154"
                        z3="0.09864"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.80816"
                        y3="-4.60723"
                        z3="-0.3262"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.77602"
                        y3="1.00441"
                        z3="-0.59672"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.16889"
                        y3="0.57685"
                        z3="2.06918"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.54458"
                        y3="-4.89034"
                        z3="-1.39374"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.62912"
                        y3="2.70816"
                        z3="1.14709"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.21674"
                        y3="3.30743"
                        z3="-0.49099"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.62524"
                        y3="2.23644"
                        z3="-0.27587"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.99047"
                        y3="2.79316"
                        z3="-1.86249"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.3942"
                        y3="2.37203"
                        z3="0.7999"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.00165"
                        y3="4.04828"
                        z3="-2.02878"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
               </bondArray>
               <formula concise="C 18 H 23 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</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/C18H23NO2/c1-19-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(20)11-9-15/h2-3,6-11,19-20H,4-5,12-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,17,5,4,12,13,15,16,19,20,7,6,9,11,8,21,10,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44OONCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;;s8;s1s8;s9;s8;s10;s12;s11;s11;s13s14;s3;s15;s16;s2s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s3;s14;s15;s16;s17;s18;s18;s18;s19;s20;s2;/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-22900.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=000127964-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">000127964</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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="44">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000075 0.000020 0.049506 0.015966</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.219163e-06</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">1526.8144901370</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.873838"
                                 y3="-0.813113"
                                 z3="0.348978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.515168"
                                 y3="3.684584"
                                 z3="-1.265558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-6.744552"
                                 y3="1.259107"
                                 z3="-0.234561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.049818"
                                 y3="0.234075"
                                 z3="0.264721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.520072"
                                 y3="0.148719"
                                 z3="-0.202925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.242667"
                                 y3="-0.992028"
                                 z3="-0.167571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.342802"
                                 y3="1.383812"
                                 z3="0.212842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.32767"
                                 y3="-1.677554"
                                 z3="0.76152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.633773"
                                 y3="-0.434813"
                                 z3="1.596253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.05587"
                                 y3="-1.854587"
                                 z3="0.142163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.38204"
                                 y3="0.656256"
                                 z3="0.826241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.299489"
                                 y3="-2.686152"
                                 z3="0.573752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 z3="-2.028782">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23NO2/c1-19-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(20)11-9-15/h2-3,6-11,19-20H,4-5,12-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,17,5,4,12,13,15,16,19,20,7,6,9,11,8,21,10,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44OONCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;;s8;s1s8;s9;s8;s10;s12;s11;s11;s13s14;s3;s15;s16;s2s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s3;s14;s15;s16;s17;s18;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.431900 1.786000 0.000000 3.769717 6.217460 9.593195 5.813416 7.323866 5.208737 8.191184 2.155713 1.105985 3.384384 2.158139 2.723036 4.568362 4.101591 3.457741 2.625956 4.848437 10.605582 4.621074 4.035219 4.846163 5.461315 5.792862 7.572879 7.830556 5.526246 5.832672 7.909959 8.233577 0.000000 2.387338 6.244257 7.855232 4.115063 5.643935 3.754637 6.434633 2.151700 1.104791 2.667084 2.164667 3.416396 4.065310 4.597406 2.849467 3.286877 4.847822 8.840188 4.185720 4.500642 4.855234 3.751248 4.060693 5.983901 6.198462 4.228320 4.483795 6.167985 6.456846 1.781429 0.000000 4.560639 6.767090 10.804697 6.963968 8.352054 5.868906 9.519412 2.162120 2.743957 3.422998 3.343702 1.096955 3.913178 2.178065 4.344244 3.639606 3.433320 12.003133 5.337134 4.779003 5.516114 6.920652 7.027956 8.505266 8.604504 6.046771 6.147603 9.466300 9.610181 2.539960 3.748529 0.000000 2.765049 8.911568 7.129793 4.084594 4.758572 2.565386 6.273466 3.468284 4.761141 2.189902 5.570438 3.910054 1.093873 3.434796 5.417937 6.850124 2.170386 8.556710 6.575864 7.808653 7.684729 4.617640 4.600556 4.663573 4.648180 2.341838 2.306604 6.641187 6.631574 5.516338 4.771587 5.007009 0.000000 6.409784 12.215912 1.029096 4.122499 2.673542 5.118595 2.083949 8.765120 8.963878 7.560578 9.579992 9.961837 7.757466 10.129186 9.007311 10.931680 9.106859 2.090677 9.887193 11.681797 11.201778 4.352896 4.663265 2.461753 2.965830 5.047632 5.340104 2.549075 2.973679 9.765619 8.080717 10.895497 7.029093 0.000000 5.329941 8.517654 11.210556 7.622551 8.737116 6.213347 10.130217 3.458029 4.741733 3.920649 5.404993 2.181555 3.443248 1.095069 5.993327 5.933546 2.180552 12.562598 6.954624 6.904242 7.362253 7.804928 7.876950 8.711906 8.783172 6.134987 6.211810 10.264012 10.352376 4.811444 5.552416 2.510440 4.340238 11.160588 0.000000 2.630543 4.648861 7.533596 3.996566 5.379209 3.644503 6.183797 3.056475 2.759748 3.039475 2.173778 4.160670 4.137912 5.023224 1.095628 3.426138 5.008113 8.514347 2.173758 3.920882 3.437019 4.313438 3.380940 6.087034 5.481100 4.607020 3.710451 6.344924 5.841863 3.818148 2.776193 4.652993 4.626638 7.997027 5.974379 0.000000 5.506377 4.571476 11.174790 7.448712 8.991319 6.969397 9.724684 3.855494 2.770187 5.151912 2.178080 4.046990 6.281745 5.404966 3.429615 1.097031 6.381407 12.073549 3.912913 2.167119 3.426050 7.210597 7.119554 9.439355 9.386600 7.512614 7.396467 9.496076 9.531839 2.365717 3.539817 3.414418 7.264430 11.506885 5.870608 4.336053 0.000000 4.655398 9.450464 9.606809 6.475321 7.242984 4.946620 8.752560 3.947197 5.475227 3.437095 6.250542 3.436448 2.172524 2.180277 6.407614 7.212199 1.095817 11.040669 7.459717 8.167785 8.273964 6.881784 6.903938 7.091102 7.114260 4.679402 4.706641 9.066995 9.088305 5.923757 5.921501 4.344867 2.488368 9.459281 2.518652 5.952883 7.417382 0.000000 7.659644 12.420064 2.188873 5.279172 4.247286 6.665851 2.802491 9.980341 9.791894 8.993752 10.224312 11.313910 9.519983 11.752339 9.627702 11.437102 10.920906 1.118415 10.332143 12.050222 11.535825 5.210800 5.449953 4.457315 4.733947 6.838422 7.036199 2.659396 3.088991 10.536418 8.788567 12.116270 8.976399 2.593564 12.830519 8.751573 12.024382 11.445623 0.000000 7.610312 11.763496 2.117631 5.232577 4.163229 6.582657 2.776209 9.971249 9.833237 8.940816 10.044919 11.296696 9.422280 11.696361 9.226259 11.263403 10.827283 1.106072 9.750832 11.712610 11.008245 5.489354 5.135324 4.694455 4.273040 6.964977 6.698286 3.208832 2.529127 10.702855 8.921930 12.123597 8.840512 2.985138 12.773708 8.318614 11.985120 11.325038 1.792339 0.000000 8.353113 13.256962 2.119880 5.948704 4.606120 7.153463 3.426403 10.745046 10.765122 9.605883 11.174611 12.012642 9.908211 12.272155 10.453264 12.458253 11.286139 1.104428 11.118279 13.036619 12.411084 6.163013 6.152151 4.739086 4.716972 7.276594 7.284545 3.799947 3.712345 11.594817 9.840032 12.904141 9.203395 2.389421 13.325203 9.487078 13.112718 11.667316 1.799884 1.782468 0.000000 5.108820 2.743189 9.016873 6.039736 7.220410 5.926198 7.750489 5.226091 4.744466 5.418751 3.456729 6.004469 6.334100 6.840969 2.179802 3.914541 6.984213 9.781534 1.098635 3.447876 2.186508 6.440538 5.145511 8.107735 7.137292 6.965176 5.749857 8.007890 7.104469 5.593001 4.941616 6.222940 6.788064 9.669996 7.602276 2.505334 5.011546 7.832398 10.079742 9.322988 10.748051 0.000000 7.045340 2.600310 12.233481 8.726899 10.209879 8.400874 10.798355 5.739104 4.759558 6.840668 3.466657 5.934108 7.912176 7.133580 3.919221 2.192679 8.034553 13.007444 3.436097 1.094097 2.165456 8.662718 8.116538 10.863200 10.449921 9.160653 8.611547 10.688861 10.362530 4.731016 5.417236 5.367136 8.809507 12.736593 7.527670 5.014831 2.516970 9.004052 13.032283 12.711302 14.061313 4.341786 0.000000 7.284045 0.989185 11.246316 8.338559 9.547782 8.237740 9.972116 6.908051 6.232646 7.424693 4.720185 7.417760 8.346703 8.335146 3.936827 4.418562 8.760968 11.892408 2.537381 3.243365 1.986128 8.631059 7.428962 10.444402 9.490501 9.245764 8.096584 10.154439 9.256896 6.798320 6.609438 7.319046 8.930011 11.945490 8.901747 4.660545 5.373276 9.604870 12.130826 11.347510 12.876102 2.376522 3.570779 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H23NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.62798"
                                 y3="0.926766"
                                 z3="0.260961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.581358"
                                 y3="-3.85126"
                                 z3="-1.121306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="6.574836"
                                 y3="-0.950313"
                                 z3="-0.198787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.84215"
                                 y3="-0.040437"
                                 z3="0.237348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.310035"
                                 y3="0.075309"
                                 z3="-0.231204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.99119"
                                 y3="1.129423"
                                 z3="-0.261642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.176969"
                                 y3="-1.103817"
                                 z3="0.251798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.606155"
                                 y3="1.728196"
                                 z3="0.622124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.868657"
                                 y3="0.521168"
                                 z3="1.521601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.339416"
                                 y3="1.919813"
                                 z3="-0.003236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.572206"
                                 y3="-0.636999"
                                 z3="0.809616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.614472"
                                 y3="2.687864"
                                 z3="0.378622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.096793"
                                 y3="3.042252"
                                 z3="-0.832511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.391123"
                                 y3="3.809902"
                                 z3="-0.452762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.947727"
                                 y3="-1.314608"
                                 z3="-0.268835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.863666"
                                 y3="-1.065518"
                                 z3="1.209428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.127105"
                                 y3="3.983395"
                                 z3="-1.055689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.464793"
                                 y3="-2.068725"
                                 z3="0.164622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.589689"
                                 y3="-2.384395"
                                 z3="-0.927601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.521235"
                                 y3="-2.132953"
                                 z3="0.561496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.880397"
                                 y3="-2.791567"
                                 z3="-0.510011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.794022"
                                 y3="-0.069316"
                                 z3="1.342929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.400918"
                                 y3="-0.987612"
                                 z3="-0.128684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.744208"
                                 y3="1.02612"
                                 z3="0.146323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.365243"
                                 y3="0.117825"
                                 z3="-1.336347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.389787"
                                 y3="2.097727"
                                 z3="0.107964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.966915"
                                 y3="1.158181"
                                 z3="-1.371235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.084475"
                                 y3="-1.19843"
                                 z3="1.365674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.783722"
                                 y3="-2.047973"
                                 z3="-0.17628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.490097"
                                 y3="0.843314"
                                 z3="2.377894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.903585"
                                 y3="0.16929"
                                 z3="1.928271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.594372"
                                 y3="2.546366"
                                 z3="0.850939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.877427"
                                 y3="3.190264"
                                 z3="-1.307428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.961935"
                                 y3="-0.040879"
                                 z3="0.087782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.191422"
                                 y3="4.537492"
                                 z3="-0.62397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.948465"
                                 y3="-0.99976"
                                 z3="-0.589377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.365806"
                                 y3="-0.558861"
                                 z3="2.042874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.935787"
                                 y3="4.848485"
                                 z3="-1.70054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.507696"
                                 y3="-2.288974"
                                 z3="1.260297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.124808"
                                 y3="-2.990107"
                                 z3="-0.344163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.491127"
                                 y3="-1.856677"
                                 z3="-0.183852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.089589"
                                 y3="-2.898234"
                                 z3="-1.759988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.517534"
                                 y3="-2.46435"
                                 z3="0.869088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.051427"
                                 y3="-4.235565"
                                 z3="-1.862905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23NO2/c1-19-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(20)11-9-15/h2-3,6-11,19-20H,4-5,12-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,17,5,4,12,13,15,16,19,20,7,6,9,11,8,21,10,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44OONCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;;s8;s1s8;s9;s8;s10;s12;s11;s11;s13s14;s3;s15;s16;s2s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s3;s14;s15;s16;s17;s18;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3290830 0.1274896 0.0976861</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= 14878 NPrTT= 75201 LenC2= 12111 LenP2D= 37401.</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= 256 RedAO= T EigKep= 6.34D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44.</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">-903.324896012631</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.438279851236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113383838605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.658865571545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220585720308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.674092618017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015227046472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.687694607827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013601989810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688876704030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001182096203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688899490439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022786409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688908653250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009162811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688658416100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000250237150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688658328872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688658888903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000560030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688659137638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688659156978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688659157527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688659157639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.688659157696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-903.688659158</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.990275203657e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.157338861215e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.827808191554e+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=549795770.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218746 IEndB=      218746 NGot=   939524096 MDV=   398215495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215495 LenY=   398149518</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=  32896 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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523396 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=549589978.</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= 32896 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.74D+02 7.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.27D+02 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.15D-01 4.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 9.28D-05 8.65D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.46D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.02D-12 2.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.06D-15 2.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 610 with 135 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 208.97 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">248.816 3.510 223.299 -16.934 0.597 154.796</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">410.608 14.823 374.744 -50.431 4.475 295.212</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">PT3665.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jul  3 12:02:12 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.78888 -18.78513 -13.97950 -9.95924 -9.95889 -9.95535 -9.92006 -9.91074 -9.90898 -9.90332 -9.90307 -9.90258 -9.90219 -9.90215 -9.90036 -9.89920 -9.89871 -9.89660 -9.89644 -9.89569 -9.89487 -0.96347 -0.96160 -0.81804 -0.77686 -0.76640 -0.72752 -0.70788 -0.67536 -0.67071 -0.66702 -0.64695 -0.60794 -0.59908 -0.56360 -0.55476 -0.54208 -0.53103 -0.52666 -0.51365 -0.48474 -0.47390 -0.44526 -0.43274 -0.42919 -0.42534 -0.41959 -0.40452 -0.40084 -0.39428 -0.38656 -0.38213 -0.37120 -0.36997 -0.36782 -0.35606 -0.34636 -0.34527 -0.33746 -0.33203 -0.32666 -0.31788 -0.31753 -0.31032 -0.30483 -0.30324 -0.29517 -0.29094 -0.28505 -0.28105 -0.27233 -0.26736 -0.22036 -0.21759 -0.19108 -0.18266 -0.16554</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.03663 -0.03037 -0.02365 -0.01271 0.03793 0.04855 0.06198 0.07445 0.08796 0.09177 0.10084 0.10438 0.11047 0.11108 0.11713 0.12172 0.13237 0.13514 0.13882 0.14203 0.14663 0.15083 0.15160 0.15937 0.16222 0.16513 0.16657 0.17613 0.17866 0.18406 0.18877 0.19439 0.19916 0.19984 0.20482 0.20773 0.21526 0.22448 0.23200 0.23308 0.23798 0.24498 0.25409 0.25884 0.26265 0.26792 0.27151 0.28468 0.28696 0.29262 0.29853 0.30179 0.31385 0.32133 0.32526 0.32874 0.33542 0.33848 0.34266 0.34797 0.35283 0.35954 0.36404 0.36611 0.36966 0.37159 0.37776 0.38167 0.38878 0.39316 0.40022 0.40610 0.40933 0.41392 0.41519 0.42401 0.42716 0.43509 0.44455 0.44760 0.45642 0.46690 0.46953 0.47901 0.48223 0.49631 0.50577 0.50890 0.51877 0.52114 0.53495 0.55284 0.56976 0.57996 0.59562 0.60296 0.62108 0.63272 0.63669 0.65526 0.66612 0.67141 0.69337 0.70522 0.71540 0.72331 0.74485 0.74993 0.76834 0.78148 0.80175 0.84275 0.84790 0.85954 0.87540 0.90417 0.90895 0.91441 0.92360 0.92574 0.94283 0.95686 0.97038 0.97736 0.98287 0.99019 0.99892 1.00505 1.02281 1.04493 1.05458 1.05816 1.06593 1.06983 1.07113 1.07770 1.12227 1.12787 1.13501 1.14523 1.15036 1.16619 1.18380 1.19367 1.19688 1.21940 1.25307 1.26052 1.27109 1.31734 1.38561 1.41628 1.45564 1.47961 1.49718 1.53422 1.72547 1.82528 22.26922 22.36782 22.48553 22.53380 22.54624 22.55815 22.57703 22.58292 22.58783 22.63804 22.64257 22.66708 22.66996 22.68788 22.70701 22.71148 22.78096 22.80091 31.50053 41.52544 41.57851</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.292033 -0.438206 -0.294925 -0.396379 -0.371239 -0.301392 -0.363193 0.339199 -0.708854 0.215726 0.517213 -0.366417 -0.362728 -0.250575 -0.349339 -0.432507 -0.243112 -0.626141 -0.383611 -0.343914 0.276907 0.211891 0.209023 0.179252 0.216916 0.205878 0.204579 0.178782 0.208747 0.211093 0.244492 0.232705 0.246535 0.249328 0.224544 0.253277 0.226581 0.223447 0.190255 0.226275 0.222089 0.213040 0.246722 0.350069</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N 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="21">-0.292033 -0.088136 -0.045597 0.024535 0.024929 0.109066 0.024336 0.339199 -0.253269 0.215726 0.517213 -0.133712 -0.116193 -0.026031 -0.096062 -0.205926 -0.019665 0.012477 -0.170572 -0.097192 0.276907</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">1.35925092e+00 2.61600232e-01 -1.09919378e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.48815549e+02 3.50953436e+00 2.23298955e+02 -1.69341363e+01 5.97455111e-01 1.54795807e+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">-3.4536 -2.2905 -0.0004 0.0004 0.0006 6.3377 8.1462 17.3037 27.5805</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">7.1583 16.8289 27.5142 44.9761 46.8259 54.3333 69.2405 114.6524 116.7205 125.1686 133.7509 150.2396 169.6005 181.3499 225.0938 241.0432 274.3620 283.9445 325.2827 343.2518 346.0755 399.2635 406.0444 410.9367 432.8563 442.2906 481.5684 501.8751 519.7503 538.0633 588.1769 601.4208 637.3503 665.0908 701.6250 716.8681 753.1035 757.2415 760.7280 777.1454 805.2979 812.6765 816.7501 830.7055 837.8740 859.8489 915.4352 928.9498 936.4526 946.6037 952.3035 957.3934 973.5916 974.5825 1005.7484 1035.0707 1046.0484 1059.2338 1077.5680 1085.3497 1098.4118 1107.3872 1125.8176 1143.6905 1151.0593 1165.5804 1171.5573 1174.9632 1179.4350 1188.2762 1200.6148 1202.8142 1226.0399 1243.1912 1249.3006 1263.7527 1280.8860 1284.9143 1292.6943 1302.5518 1322.4679 1330.7744 1373.8515 1377.5164 1389.3291 1392.7186 1425.3808 1436.0997 1438.0214 1450.8772 1465.1295 1467.0035 1469.8382 1472.3677 1481.1161 1488.8273 1493.2176 1498.5394 1502.4339 1594.1349 1599.4955 1605.8473 1627.0402 2838.5867 2870.9382 2945.5664 2960.2547 2990.7950 2995.4348 3001.4189 3002.1031 3012.7071 3027.7991 3058.3141 3061.9752 3075.0827 3107.3034 3120.6523 3121.8922 3132.8028 3147.9516 3154.2563 3167.6482 3167.8936 3443.1080 3582.4677</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.8090 5.2557 4.2508 2.2664 3.7577 3.4134 3.1629 3.0681 2.4496 2.6501 3.6733 2.2401 4.6393 4.7333 3.1624 1.4022 4.6942 3.4011 5.1105 1.1667 2.4308 3.0619 3.3138 2.9357 3.8504 3.4377 3.8865 3.2904 3.5867 4.0575 4.8765 5.1731 6.6818 1.3079 4.0413 3.2603 1.2821 1.4243 2.7536 3.0542 2.1061 1.1740 1.5980 4.4222 1.7537 1.8200 1.6871 1.2735 1.3873 1.4857 2.0838 1.3682 1.6084 3.4985 2.8477 3.1938 2.1788 2.8299 1.5831 1.8450 1.7831 1.6592 1.8812 1.3838 1.5375 2.7795 1.1721 1.1928 1.1981 1.6461 2.6187 1.5910 2.9109 2.8620 1.2490 1.3475 1.0696 1.1418 1.4916 1.3979 1.2936 1.3430 1.4931 1.8921 3.9363 4.3047 2.8285 1.1509 2.3109 1.1945 1.1417 1.0738 1.0977 1.1476 1.4191 1.2082 1.2429 1.0760 2.5640 7.0763 6.3789 6.4103 6.4138 1.0714 1.0565 1.0551 1.0643 1.0707 1.0725 1.0609 1.1043 1.0751 1.0990 1.1016 1.1047 1.0994 1.0891 1.0889 1.0876 1.0890 1.0948 1.0935 1.0984 1.0958 1.0744 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0001 0.0009 0.0019 0.0027 0.0049 0.0059 0.0089 0.0238 0.0197 0.0245 0.0387 0.0298 0.0786 0.0917 0.0944 0.0480 0.2082 0.1616 0.3186 0.0810 0.1715 0.2876 0.3219 0.2921 0.4251 0.3962 0.5310 0.4883 0.5709 0.6921 0.9940 1.1024 1.5992 0.3409 1.1722 0.9872 0.4284 0.4812 0.9389 1.0868 0.8047 0.4568 0.6281 1.7980 0.7254 0.7928 0.8330 0.6475 0.7168 0.7844 1.1134 0.7389 0.8982 1.9578 1.6972 2.0160 1.4047 1.8707 1.0830 1.2805 1.2675 1.1988 1.4048 1.0664 1.2002 2.2249 0.9478 0.9702 0.9819 1.3694 2.2240 1.3562 2.5780 2.6061 1.1485 1.2679 1.0340 1.1107 1.4686 1.3974 1.3330 1.4013 1.6604 2.1154 4.4767 4.9195 3.3859 1.3985 2.8155 1.4814 1.4439 1.3616 1.3972 1.4658 1.8341 1.5779 1.6328 1.4237 3.4100 10.5951 9.6153 9.7395 10.0037 5.0862 5.1306 5.3938 5.4949 5.6428 5.6699 5.6310 5.8638 5.7491 5.9362 6.0705 6.1023 6.1253 6.1958 6.2477 6.2455 6.2971 6.3922 6.4104 6.4936 6.4791 7.5045 8.0601</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.8293 0.0169 0.4246 1.3407 0.4108 0.1947 1.5090 1.0070 6.1639 0.5623 0.4347 1.8234 2.2579 1.0131 0.6367 1.8121 1.0468 2.4183 1.4547 134.6114 11.5566 10.3291 6.7372 0.2327 1.0194 4.7885 11.4932 11.1778 6.1546 7.3725 18.7282 6.7121 0.4896 123.2339 2.0560 2.4282 80.8332 4.3918 29.3173 9.1906 42.4640 1.1011 4.7522 15.0430 14.2892 4.5131 4.8770 0.8570 1.1873 1.0617 16.5854 0.1604 12.6902 50.3369 4.4651 2.7606 18.6757 10.2885 25.3817 46.0022 0.3021 74.2187 12.5136 228.9684 15.6417 25.4816 16.8534 1.1917 8.2106 28.0424 41.9090 1.7264 124.3639 22.1952 0.3205 13.0942 0.2143 1.3774 0.9011 3.4846 5.7341 0.6362 20.8628 2.0858 14.0139 19.2011 19.5715 2.2065 26.6835 20.8969 19.5126 9.7605 6.0938 21.0401 44.6340 36.5914 10.0159 5.4572 107.4062 8.7009 6.5580 31.4768 25.0829 93.4474 169.2996 34.9567 27.7731 8.7886 61.1247 22.1613 28.4587 49.9538 9.5698 5.9896 84.2436 41.0230 21.3230 9.2325 11.9238 11.9777 6.6789 34.3757 23.7211 4.8581 1.5361 34.0613</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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         </module>
      </module>
   </module>
</module>
