<?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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274560</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.62242"
                        y3="-2.44173"
                        z3="-1.16944"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.71567"
                        y3="2.32238"
                        z3="-1.30304"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.10537"
                        y3="-0.72851"
                        z3="-0.74491"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.13326"
                        y3="0.69627"
                        z3="-0.78491"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.28232"
                        y3="-0.0775"
                        z3="-1.44334"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.5763"
                        y3="-0.07976"
                        z3="-0.62115"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38161"
                        y3="-1.26332"
                        z3="-1.10993"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.42907"
                        y3="1.15947"
                        z3="-1.17793"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.03701"
                        y3="-1.41671"
                        z3="-0.22122"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.98081"
                        y3="1.45688"
                        z3="-0.30198"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.33223"
                        y3="-0.03246"
                        z3="0.89191"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.15681"
                        y3="-0.67771"
                        z3="0.23978"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.12813"
                        y3="0.78924"
                        z3="0.19853"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.65895"
                        y3="-0.03679"
                        z3="1.66475"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.03615"
                        y3="-2.82104"
                        z3="-0.19121"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.92507"
                        y3="2.85957"
                        z3="-0.35089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.26449"
                        y3="-1.38905"
                        z3="0.72389"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.20668"
                        y3="1.56937"
                        z3="0.64064"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.15571"
                        y3="-3.49629"
                        z3="0.29742"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.01689"
                        y3="3.60441"
                        z3="0.09775"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.42762"
                        y3="0.00972"
                        z3="3.17289"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.26822"
                        y3="-2.78518"
                        z3="0.75443"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.15585"
                        y3="2.96409"
                        z3="0.5927"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.54114"
                        y3="-0.11325"
                        z3="-2.53548"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.16052"
                        y3="-0.98816"
                        z3="-0.88162"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.19536"
                        y3="0.78901"
                        z3="-0.93155"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.71511"
                        y3="-0.89643"
                        z3="1.20922"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.74983"
                        y3="0.87151"
                        z3="1.15955"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.24485"
                        y3="-0.94077"
                        z3="1.40505"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.2793"
                        y3="0.82786"
                        z3="1.35579"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.17049"
                        y3="-3.38978"
                        z3="-0.54785"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.03823"
                        y3="3.37314"
                        z3="-0.73791"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.13879"
                        y3="-0.84245"
                        z3="1.08314"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.10128"
                        y3="1.07837"
                        z3="1.02901"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.15616"
                        y3="-4.58652"
                        z3="0.31922"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.97473"
                        y3="4.69333"
                        z3="0.05827"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.88223"
                        y3="0.91257"
                        z3="3.47177"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.8477"
                        y3="-0.8531"
                        z3="3.52093"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.37795"
                        y3="0.00634"
                        z3="3.71905"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.13862"
                        y3="-3.31744"
                        z3="1.13391"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.0044"
                        y3="3.55041"
                        z3="0.94067"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C19H18N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2154999999998</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/C19H18N2O2/c1-2-3-8-15-18(22)20-16-11-6-4-9-13(16)14-10-5-7-12-17(14)21(20)19(15)23/h4-7,9-12,15H,2-3,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,11,22,23,19,20,6,17,18,15,16,12,13,5,9,10,7,8,3,4,1,2/E:(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s3;s4;s6;s9;s10s12;s11;s9;s10;s12;s13;s15;s16;s14;s17s19;s18s20;s5;s6;s6;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/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-20113.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=000274560.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274560</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 3 4 4 5 5 5 5 6 6 6 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">7 8 4 7 9 8 10 6 7 8 24 11 25 26 12 15 13 16 14 27 28 13 17 18 21 29 30 19 31 20 32 22 33 23 34 22 35 23 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2042 1.2042 1.4256 1.4311 1.4328 1.4311 1.4328 1.5331 1.526 1.526 1.123 1.5333 1.111 1.111 1.4187 1.4047 1.4187 1.4047 1.5354 1.1081 1.1081 1.4678 1.4026 1.4026 1.5265 1.1081 1.1081 1.3958 1.0955 1.3958 1.0955 1.3965 1.0919 1.3965 1.0919 1.3972 1.0904 1.3972 1.0904 1.0963 1.0963 1.0961 1.0885 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">4 4 7 3 3 8 6 6 6 7 7 8 5 5 5 11 11 25 1 1 3 2 2 4 3 3 12 4 4 13 6 6 6 14 14 27 9 9 13 10 10 12 11 11 11 21 21 29 9 9 19 10 10 20 12 12 22 13 13 23 15 15 22 16 16 23 14 14 14 37 37 38 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 9 9 8 10 10 7 8 24 8 24 24 11 25 26 25 26 26 3 5 5 4 5 5 12 15 15 13 16 16 14 27 28 27 28 28 13 17 17 12 18 18 21 29 30 29 30 30 19 31 31 20 32 32 22 33 33 23 34 34 22 35 35 23 36 36 37 38 39 38 39 39 19 40 40 20 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">110.4192 120.3901 128.6648 110.419 120.3896 128.666 112.3256 112.325 109.0865 105.1816 108.8925 108.8952 113.2533 108.6213 108.6212 109.8931 109.8926 106.3114 123.8231 129.1677 106.9599 123.819 129.1729 106.959 119.8623 119.1778 120.9533 119.8629 119.1778 120.9527 111.0418 110.3136 110.3133 109.5649 109.5636 105.9125 119.7391 118.1209 122.14 119.7391 118.1213 122.1396 111.4848 109.9508 109.9496 109.6657 109.6655 105.9745 119.384 120.837 119.7789 119.3842 120.8369 119.7787 121.1105 119.4737 119.4159 121.1105 119.4737 119.4158 120.4617 119.4072 120.131 120.4619 119.4071 120.131 111.7049 111.7051 111.1491 107.3643 107.3386 107.3382 119.9695 119.9082 120.1223 119.9692 119.9084 120.1224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">7 7 9 9 4 4 9 9 4 4 7 7 3 3 10 10 3 3 8 8 7 7 7 8 8 8 24 24 24 6 6 8 8 24 24 6 6 7 7 24 24 5 5 5 25 25 25 26 26 26 3 3 15 15 3 3 12 12 4 4 16 16 4 4 13 13 6 6 6 27 27 27 28 28 28 9 9 17 17 9 9 13 13 10 10 12 12 11 11 11 29 29 29 30 30 30 9 9 31 31 10 10 32 32 12 12 33 33 13 13 34 34 15 15 35 35 16 16 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">8 10 8 10 1 5 1 5 12 15 12 15 2 5 2 5 13 16 13 16 11 25 26 11 25 26 11 25 26 1 3 1 3 1 3 2 4 2 4 2 4 14 27 28 14 27 28 14 27 28 13 17 13 17 19 31 19 31 12 18 12 18 20 32 20 32 21 29 30 21 29 30 21 29 30 10 18 10 18 22 33 22 33 23 34 23 34 37 38 39 37 38 39 37 38 39 22 35 22 35 23 36 23 36 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">0.0014 172.3838 -172.3777 0.0048 179.1955 1.5413 -9.2292 173.1166 -1.0638 179.8612 -171.9048 9.0201 -179.2011 -1.5434 9.22 -173.1223 1.058 -179.8679 171.903 -9.0229 59.1712 -63.2134 -178.4451 -59.1666 178.4488 63.2171 -179.9993 57.6162 -57.6155 57.6601 -124.8536 -179.8656 -2.3793 -63.281 114.2053 -57.6556 124.8547 179.8698 2.3801 63.287 -114.2027 -179.9985 -58.3301 58.3348 -58.3243 63.3442 -179.9909 58.3278 179.9963 -63.3389 1.0532 -178.9261 -179.8885 0.1322 178.9405 -0.9233 -0.1242 -179.988 -1.0547 178.924 179.8879 -0.1333 -178.9387 0.9253 0.125 179.989 179.9841 58.1386 -58.1715 57.879 -63.9665 179.7234 -57.9121 -179.7575 63.9324 0.0026 -179.9753 179.981 0.0031 -0.0775 179.9293 179.9437 -0.0494 0.0782 -179.9284 -179.9435 0.0499 60.1424 -60.1344 -179.9958 -177.8473 61.876 -57.9855 -61.8663 177.857 57.9956 0.0595 -179.8905 179.9248 -0.0252 -0.0595 179.8902 -179.925 0.0247 0.0157 179.9791 -179.9912 -0.0277 -0.0156 -179.9789 179.991 0.0277 -0.0057 -179.9691 179.944 -0.0194 0.0053 179.9685 -179.9441 0.0191</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15225 NPrTT= 78352 LenC2= 13469 LenP2D= 42750.</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= 266 RedAO= T EigKep= 4.32D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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 8 out of a maximum of 246</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="117">0.00297 0.00325 0.00327 0.00415 0.00425 0.00661 0.00765 0.01096 0.01166 0.01374 0.01533 0.01703 0.01751 0.01771 0.01803 0.02078 0.02082 0.02084 0.02087 0.02092 0.02094 0.02121 0.02127 0.02130 0.02134 0.02136 0.02153 0.03039 0.03422 0.03509 0.03552 0.04664 0.04779 0.04816 0.04827 0.04933 0.05505 0.05559 0.06859 0.08216 0.08356 0.08462 0.12116 0.12220 0.12328 0.14436 0.15723 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16122 0.20492 0.21883 0.21914 0.21992 0.22000 0.22240 0.22573 0.23167 0.24490 0.24680 0.24855 0.24998 0.24999 0.25000 0.25070 0.25587 0.27798 0.28931 0.29074 0.29424 0.29461 0.30108 0.31295 0.32479 0.32493 0.32788 0.32798 0.32801 0.32801 0.33653 0.34093 0.34115 0.34191 0.34229 0.34428 0.34595 0.34750 0.34761 0.34798 0.34984 0.35027 0.36756 0.37186 0.38596 0.39294 0.40091 0.40572 0.41239 0.41540 0.41602 0.44067 0.44804 0.45418 0.45659 0.45749 0.46190 0.46220 0.48378 0.79453 1.02729</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.48941198D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00126276 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="242">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="242">2.38381 2.38390 2.74558 2.66227 2.69548 2.66193 2.69540 2.93778 2.87986 2.87993 2.09357 2.91726 2.09116 2.09123 2.69962 2.68069 2.69951 2.68071 2.92064 2.09586 2.09600 2.80231 2.67934 2.67936 2.91701 2.09583 2.09576 2.66326 2.06074 2.66316 2.06069 2.66165 2.06635 2.66168 2.06632 2.66849 2.06914 2.66851 2.06915 2.09064 2.09066 2.08884 2.06863 2.06866 1.92078 2.10743 2.25498 1.92089 2.10773 2.25453 1.98000 1.97927 1.88417 1.83367 1.89185 1.89168 1.99196 1.87597 1.87527 1.91738 1.91753 1.88208 2.19257 2.21596 1.87464 2.19280 2.21569 1.87469 2.08109 2.08788 2.11421 2.08112 2.08778 2.11428 1.95685 1.91594 1.91623 1.90264 1.90261 1.86733 2.09462 2.05197 2.13660 2.09437 2.05193 2.13689 1.96786 1.90518 1.90525 1.91242 1.91269 1.85712 2.08664 2.08404 2.11250 2.08664 2.08394 2.11261 2.12674 2.08670 2.06974 2.12671 2.08682 2.06965 2.10098 2.07943 2.10278 2.10093 2.07952 2.10273 1.93758 1.93724 1.94441 1.87915 1.88136 1.88141 2.08583 2.09363 2.10373 2.08588 2.09360 2.10371 0.00055 3.13475 -3.13676 -0.00256 -3.12895 0.00812 0.00790 -3.13821 0.00165 -3.13976 -3.13476 0.00701 3.12849 -0.00898 -0.00490 3.14081 0.00155 -3.13998 3.13418 -0.00734 1.03886 -1.09215 -3.11364 -1.05132 3.10085 1.07937 3.13569 1.00468 -1.01681 0.95265 -2.18435 3.12396 -0.01304 -1.13983 2.00636 -0.95227 2.18514 -3.12404 0.01337 1.13964 -2.00614 3.13854 -1.02719 1.02092 -1.03652 1.08093 3.12904 1.03123 -3.13450 -1.08640 0.00018 -3.14133 3.14158 0.00008 3.14133 -0.00058 -0.00008 3.14120 0.00028 -3.14119 -3.14138 0.00033 3.14148 0.00034 -0.00004 -3.14118 3.13997 1.01025 -1.01310 1.01489 -1.11483 -3.13818 -1.01778 3.13569 1.11233 -0.00115 3.14031 3.14034 -0.00138 -0.00016 3.14148 3.14152 -0.00001 -0.00028 3.14091 3.14144 -0.00056 1.04631 -1.04310 -3.13990 -3.11125 1.08253 -1.01427 -1.07961 3.11417 1.01736 0.00016 -3.14129 -3.14112 0.00062 -0.00032 3.14143 3.14082 -0.00062 0.00024 -3.14150 -3.14141 0.00004 -0.00007 3.14146 -3.14125 0.00027 -0.00023 3.14151 3.14121 -0.00023 0.00037 -3.14115 -3.14138 0.00028</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">0.000082 0.000013 0.005487 0.001263</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.113352e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 3 4 4 5 5 5 5 6 6 6 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">7 8 4 7 9 8 10 6 7 8 24 11 25 26 12 15 13 16 14 27 28 13 17 18 21 29 30 19 31 20 32 22 33 23 34 22 35 23 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2615 1.2615 1.4529 1.4088 1.4264 1.4086 1.4263 1.5546 1.524 1.524 1.1079 1.5437 1.1066 1.1066 1.4286 1.4186 1.4285 1.4186 1.5455 1.1091 1.1092 1.4829 1.4178 1.4179 1.5436 1.1091 1.109 1.4093 1.0905 1.4093 1.0905 1.4085 1.0935 1.4085 1.0934 1.4121 1.0949 1.4121 1.0949 1.1063 1.1063 1.1054 1.0947 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">4 4 7 3 3 8 6 6 6 7 7 8 5 5 5 11 11 25 1 1 3 2 2 4 3 3 12 4 4 13 6 6 6 14 14 27 9 9 13 10 10 12 11 11 11 21 21 29 9 9 19 10 10 20 12 12 22 13 13 23 15 15 22 16 16 23 14 14 14 37 37 38 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 9 9 8 10 10 7 8 24 8 24 24 11 25 26 25 26 26 3 5 5 4 5 5 12 15 15 13 16 16 14 27 28 27 28 28 13 17 17 12 18 18 21 29 30 29 30 30 19 31 31 20 32 32 22 33 33 23 34 34 22 35 35 23 36 36 37 38 39 38 39 39 19 40 40 20 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">110.0523 120.7466 129.2006 110.0591 120.7643 129.175 113.4457 113.4041 107.9553 105.0615 108.3949 108.3854 114.1309 107.4854 107.4449 109.8579 109.8666 107.8351 125.6251 126.9652 107.4091 125.6379 126.9499 107.4118 119.2377 119.6268 121.1355 119.2396 119.6209 121.1394 112.119 109.775 109.7918 109.0132 109.0118 106.9901 120.0131 117.569 122.4179 119.9986 117.5667 122.4347 112.7503 109.1588 109.163 109.5733 109.5891 106.4052 119.5556 119.4069 121.0375 119.5558 119.4008 121.0434 121.8531 119.5593 118.5876 121.8515 119.5662 118.5823 120.3773 119.1425 120.4802 120.3747 119.1476 120.4777 111.0154 110.9956 111.4067 107.6675 107.7938 107.7967 119.5095 119.9559 120.5346 119.5119 119.9544 120.5337</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">7 7 9 9 4 4 9 9 4 4 7 7 3 3 10 10 3 3 8 8 7 7 7 8 8 8 24 24 24 6 6 8 8 24 24 6 6 7 7 24 24 5 5 5 25 25 25 26 26 26 3 3 15 15 3 3 12 12 4 4 16 16 4 4 13 13 6 6 6 27 27 27 28 28 28 9 9 17 17 9 9 13 13 10 10 12 12 11 11 11 29 29 29 30 30 30 9 9 31 31 10 10 32 32 12 12 33 33 13 13 34 34 15 15 35 35 16 16 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">8 10 8 10 1 5 1 5 12 15 12 15 2 5 2 5 13 16 13 16 11 25 26 11 25 26 11 25 26 1 3 1 3 1 3 2 4 2 4 2 4 14 27 28 14 27 28 14 27 28 13 17 13 17 19 31 19 31 12 18 12 18 20 32 20 32 21 29 30 21 29 30 21 29 30 10 18 10 18 22 33 22 33 23 34 23 34 37 38 39 37 38 39 37 38 39 22 35 22 35 23 36 23 36 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">0.0318 179.6081 -179.7233 -0.1469 -179.2758 0.4655 0.4525 -179.8062 0.0945 -179.895 -179.6086 0.4019 179.2495 -0.5146 -0.2809 179.955 0.0888 -179.9075 179.5755 -0.4208 59.522 -62.5758 -178.3986 -60.2363 177.6659 61.8431 179.6619 57.5641 -58.2587 54.5826 -125.1542 178.9895 -0.7473 -65.3074 114.9558 -54.5608 125.1994 -178.9941 0.7661 65.2963 -114.9436 179.8253 -58.8536 58.4943 -59.3884 61.9328 179.2807 59.085 -179.5939 -62.246 0.0101 -179.9847 -180.0005 0.0047 179.9847 -0.0331 -0.0046 179.9776 0.0158 -179.9772 180.012 0.019 179.9938 0.0196 -0.0024 -179.9766 179.907 57.8833 -58.0462 58.1489 -63.8748 -179.8043 -58.3147 179.6616 63.7321 -0.0662 179.9265 179.9284 -0.079 -0.0093 179.9938 179.996 -0.0008 -0.0159 179.9606 -180.0087 -0.0322 59.9492 -59.765 -179.9031 -178.2612 62.0246 -58.1135 -61.8572 178.4287 58.2906 0.0089 -179.9829 -179.973 0.0353 -0.0181 179.9908 179.9557 -0.0355 0.0138 -179.9948 -179.9893 0.0021 -0.0039 179.9922 -179.9806 0.0155 -0.0134 -180.0048 179.9783 -0.0131 0.0212 -179.9748 -179.9877</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.622421"
                                 y3="-2.441728"
                                 z3="-1.169443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.715668"
                                 y3="2.322379"
                                 z3="-1.303035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.105372"
                                 y3="-0.728514"
                                 z3="-0.744913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.133261"
                                 y3="0.696274"
                                 z3="-0.784909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.282317"
                                 y3="-0.077499"
                                 z3="-1.443341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.576303"
                                 y3="-0.079764"
                                 z3="-0.621151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.381606"
                                 y3="-1.263324"
                                 z3="-1.109934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.429074"
                                 y3="1.159467"
                                 z3="-1.177925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.037013"
                                 y3="-1.416706"
                                 z3="-0.221218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.980806"
                                 y3="1.456876"
                                 z3="-0.301978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.332225"
                                 y3="-0.032464"
                                 z3="0.891905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.156812"
                                 y3="-0.677707"
                                 z3="0.239783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.12813"
                                 y3="0.789243"
                                 z3="0.198529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.658954"
                                 y3="-0.036794"
                                 z3="1.664745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.036147"
                                 y3="-2.821038"
                                 z3="-0.191209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.925065"
                                 y3="2.859572"
                                 z3="-0.35089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.264492"
                                 y3="-1.389048"
                                 z3="0.723892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.206679"
                                 y3="1.569369"
                                 z3="0.640637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.155711"
                                 y3="-3.496286"
                                 z3="0.297418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.01689"
                                 y3="3.604408"
                                 z3="0.097749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.427616"
                                 y3="0.009723"
                                 z3="3.172893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.268224"
                                 y3="-2.785182"
                                 z3="0.754431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.155852"
                                 y3="2.964092"
                                 z3="0.5927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.541136"
                                 y3="-0.113247"
                                 z3="-2.53548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.160525"
                                 y3="-0.988155"
                                 z3="-0.881618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.195361"
                                 y3="0.789014"
                                 z3="-0.931548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.715107"
                                 y3="-0.896433"
                                 z3="1.209221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.749834"
                                 y3="0.871509"
                                 z3="1.159552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.244854"
                                 y3="-0.940772"
                                 z3="1.405051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.279299"
                                 y3="0.827855"
                                 z3="1.355785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.170493"
                                 y3="-3.38978"
                                 z3="-0.547852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.038232"
                                 y3="3.373143"
                                 z3="-0.737912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.138786"
                                 y3="-0.842446"
                                 z3="1.083141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.101281"
                                 y3="1.078371"
                                 z3="1.029009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.156155"
                                 y3="-4.586516"
                                 z3="0.319216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.974728"
                                 y3="4.693326"
                                 z3="0.058272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.882233"
                                 y3="0.912571"
                                 z3="3.471767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.847699"
                                 y3="-0.853103"
                                 z3="3.520933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.377947"
                                 y3="0.00634"
                                 z3="3.719049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.138617"
                                 y3="-3.317436"
                                 z3="1.133907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.004398"
                                 y3="3.550408"
                                 z3="0.94067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C19H18N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2154999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N2O2/c1-2-3-8-15-18(22)20-16-11-6-4-9-13(16)14-10-5-7-12-17(14)21(20)19(15)23/h4-7,9-12,15H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,11,22,23,19,20,6,17,18,15,16,12,13,5,9,10,7,8,3,4,1,2/E:(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s3;s4;s6;s9;s10s12;s11;s9;s10;s12;s13;s15;s16;s14;s17s19;s18s20;s5;s6;s6;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.766892 0.000000 2.327395 3.494639 0.000000 3.494642 2.327377 1.425622 0.000000 2.469830 2.469857 2.377123 2.377120 0.000000 3.114025 3.114036 3.533208 3.533212 1.533102 0.000000 1.204230 3.606404 1.431096 2.346067 1.525982 2.540948 0.000000 3.606392 1.204223 2.346094 1.431133 1.525960 2.540922 2.424210 0.000000 3.003729 4.767425 1.432797 2.480317 3.782197 4.819756 2.581290 3.692362 0.000000 4.767431 3.003695 2.480303 1.432789 3.782194 4.819790 3.692326 2.581329 2.875266 0.000000 3.602380 3.602264 3.684595 3.684581 2.560802 1.533346 3.054061 3.053994 4.716504 4.716538 0.000000 4.402305 5.135845 2.467729 2.860464 4.785292 5.828152 3.832112 4.271262 1.418658 2.496586 5.565171 0.000000 5.135869 4.402270 2.860455 2.467728 4.785292 5.828173 4.271224 3.832152 2.496585 1.418659 5.565200 1.467810 0.000000 4.799673 4.799620 5.198080 5.198085 3.912833 2.529684 4.465896 4.465864 6.156708 6.156780 1.535419 6.992564 6.992613 0.000000 2.858112 5.938298 2.447102 3.753862 4.484088 5.382762 3.019281 4.784908 1.404653 4.279706 5.294521 2.456728 3.791893 6.605358 0.000000 5.938307 2.858081 3.753853 2.447097 4.484098 5.382848 4.784888 3.019323 4.279708 1.404655 5.294613 3.791891 2.456723 6.605527 5.683939 0.000000 5.345538 6.533385 3.734927 4.262602 6.097881 7.093648 4.996494 5.669338 2.419847 3.790371 6.736856 1.402613 2.512424 8.092885 2.802414 4.967781 0.000000 6.533414 5.345501 4.262593 3.734926 6.097886 7.093701 5.669304 4.996538 3.790368 2.419853 6.736933 2.512420 1.402613 8.093006 4.967781 2.802412 2.960153 0.000000 4.187846 7.169790 3.722837 4.897794 5.866382 6.735902 4.413544 6.058330 2.417669 5.125767 6.516818 2.819168 4.286759 7.763847 1.395758 6.506283 2.419034 5.184901 0.000000 7.169806 4.187814 4.897784 3.722832 5.866394 6.736004 6.058307 4.413587 5.125767 2.417674 6.516944 4.286754 2.819164 7.764066 6.506282 1.395758 5.184898 2.419031 7.104857 0.000000 5.721417 5.721623 5.880135 5.880224 5.091123 3.889410 5.407535 5.407660 6.589147 6.589386 2.530725 7.240883 7.241015 1.526496 7.013066 7.013550 8.192844 8.193124 7.993788 7.994369 0.000000 5.266656 7.426946 4.225999 5.104920 6.555170 7.487260 5.235726 6.431086 2.793371 4.933897 7.152781 2.437530 3.792803 8.439340 2.424394 6.210908 1.396473 4.356472 1.397217 6.543999 8.537354 0.000000 7.426973 5.266623 5.104912 4.225999 6.555183 7.487350 6.431060 5.235774 4.933896 2.793380 7.152903 3.792800 2.437530 8.439537 6.210909 2.424396 4.356471 1.396472 6.544002 1.397217 8.537838 5.752646 0.000000 2.851652 2.851770 3.085066 3.085075 1.122957 2.176545 2.167803 2.167819 4.456228 4.456220 3.518425 5.485564 5.485557 4.704560 5.062084 5.062078 6.779122 6.779107 6.444427 6.444413 6.013273 7.191065 7.191050 0.000000 2.938995 4.136974 4.065755 4.366407 2.161595 1.111005 2.801827 3.487249 5.256823 5.722538 2.178258 6.423602 6.623673 2.763600 5.553515 6.399211 7.607184 7.945683 6.897513 7.759591 4.184036 7.816155 8.445309 2.474499 0.000000 4.136944 2.939062 4.366433 4.065804 2.161600 1.111015 3.487281 2.801835 5.722544 5.256910 2.178259 6.623699 6.423676 2.763623 6.399160 5.553660 7.945681 7.607294 7.759528 6.897678 4.184217 8.445265 7.816305 2.474497 1.778212 0.000000 3.039727 4.203696 3.264591 3.630317 2.809634 2.181483 2.700243 3.402804 4.049104 4.634820 1.108137 4.972248 5.226849 2.173712 4.442659 5.458239 6.019453 6.439799 5.596024 6.624555 2.758589 6.290823 7.053503 3.829678 2.543473 3.100770 0.000000 4.203905 3.039549 3.630460 3.264673 2.809669 2.181484 3.402958 2.700208 4.634939 4.049247 1.108143 5.226970 4.972410 2.173700 5.458307 4.442827 6.439878 6.019662 6.624597 5.596233 2.758835 7.053548 6.291053 3.829695 3.100770 2.543433 1.768980 0.000000 4.690726 5.516977 5.575094 5.796915 4.199429 2.762407 4.621025 5.063886 6.506390 6.886327 2.178645 7.497447 7.668738 1.108105 6.747920 7.456128 8.548327 8.849494 7.907330 8.666062 2.167160 8.734853 9.299448 4.850018 2.531179 3.090840 2.537703 3.093502 0.000000 5.517219 4.690671 5.796959 5.575087 4.199604 2.762652 5.064071 4.621026 6.886275 6.506363 2.178630 7.668632 7.497382 1.108107 7.456036 6.747944 8.849311 8.548281 8.665893 7.907356 2.167161 9.299237 8.734849 4.850273 3.091200 2.531466 3.093498 2.537441 1.769648 0.000000 2.121254 6.062728 2.682773 4.104181 4.217746 5.000006 2.691981 4.863256 2.179580 4.920075 5.060979 3.452705 4.674790 6.281852 1.095454 6.297823 3.897832 5.934989 2.160304 7.262551 6.822256 3.414296 7.112307 4.694600 4.963559 6.055594 4.198901 5.440783 6.255993 7.149301 0.000000 6.062731 2.121234 4.104176 2.682768 4.217761 5.000106 4.863247 2.692018 4.920080 2.179579 5.061071 4.674789 3.452700 6.282037 6.297825 1.095451 5.934988 3.897827 7.262553 2.160301 6.822814 7.112306 3.414294 4.694604 6.055669 4.963721 5.440724 4.199030 7.149346 6.256053 6.766886 0.000000 6.389315 7.069978 4.622514 4.909955 6.942537 7.937814 5.954951 6.334125 3.413521 4.144668 7.517223 2.160234 2.736363 8.853675 3.894247 5.107777 1.091890 2.623258 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6.175807 9.256308 8.321437 8.304171 2.475239 6.031441 4.304934 9.285283 0.000000 6.156208 5.429576 5.893915 5.676343 5.262913 4.222594 5.655054 5.262944 6.577435 6.179528 2.802015 7.031697 6.844981 2.184014 7.179672 6.443107 7.995245 7.661550 8.122271 7.309558 1.096313 8.496254 7.876065 6.240021 4.758379 4.416163 3.123106 2.574947 3.092399 2.536996 7.147877 6.256665 8.551162 8.350512 8.754465 7.762090 0.000000 5.429108 6.156290 5.676088 5.893886 5.262699 4.222389 5.262587 5.655038 6.179139 6.577622 2.801955 6.844769 7.031799 2.184017 6.442416 7.180128 7.661197 7.995544 7.308789 8.122869 1.096314 7.875457 8.496779 6.239762 4.415717 4.758361 2.574617 3.123414 2.537062 3.092404 6.255846 7.148383 8.350263 8.551407 7.761161 8.755201 1.766696 0.000000 6.632825 6.633073 6.947447 6.947545 6.019985 4.700071 6.395457 6.395596 7.661754 7.662014 3.489875 8.327413 8.327556 2.176919 8.026505 8.027035 9.252558 9.252864 8.985096 8.985740 1.096096 9.557083 9.557619 6.868838 4.861818 4.862010 3.768946 3.769154 2.503861 2.503924 7.779798 7.780415 9.911441 9.911676 9.455997 9.456794 1.766229 1.766225 0.000000 6.265927 8.486392 5.314501 6.167711 7.639882 8.548844 6.302941 7.509089 3.881892 5.901491 8.164747 3.419821 4.667098 9.404342 3.409936 7.119478 2.156592 4.999269 2.159541 7.313499 9.413172 1.088522 6.380935 8.267426 8.852324 9.517575 7.269144 8.062176 9.683573 10.292221 4.310401 8.067262 2.475511 4.397217 2.490872 8.367300 9.364432 8.692070 10.406509 0.000000 8.486422 6.265894 6.167704 5.314501 7.639895 8.548945 7.509063 6.302988 5.901490 3.881901 8.164887 4.667095 3.419823 9.404572 7.119479 3.409937 4.999268 2.156592 7.313502 2.159542 9.413720 6.380935 1.088522 8.267406 9.517629 8.852488 8.062150 7.269392 10.292473 9.683576 8.067263 4.310398 4.397218 2.475511 8.367302 2.490873 8.692732 9.365046 10.407123 6.871873 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3335376 0.2135976 0.1614104</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-10.02202 -9.97016 -9.97013 -9.93793 -9.93293 -9.93276 -9.91479 -9.91477 -9.91211 -9.91210 -9.91068 -9.90992 -9.90991 -9.90855 -9.90854 -9.89454 -9.89147 -9.87703 -1.02001 -1.00074 -0.96401 -0.82537 -0.81869 -0.76869 -0.76583 -0.72953 -0.72022 -0.69638 -0.67693 -0.66582 -0.65237 -0.61244 -0.59858 -0.57063 -0.56536 -0.54212 -0.54143 -0.52683 -0.51966 -0.50342 -0.47258 -0.46539 -0.46157 -0.43226 -0.42961 -0.42117 -0.41860 -0.40810 -0.40253 -0.39805 -0.39127 -0.38818 -0.38474 -0.38444 -0.37646 -0.37144 -0.35703 -0.35075 -0.33914 -0.33750 -0.33487 -0.33206 -0.31702 -0.31511 -0.31438 -0.30787 -0.29709 -0.28357 -0.28175 -0.27005 -0.26956 -0.24577 -0.23326 -0.22097 -0.22060 -0.17281</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.08190 -0.06523 -0.04941 -0.03324 -0.01241 0.00815 0.04684 0.07242 0.08127 0.08410 0.08642 0.09039 0.09949 0.11191 0.11488 0.11746 0.12699 0.13065 0.13162 0.13587 0.14142 0.14311 0.15554 0.15720 0.16350 0.17172 0.17484 0.17981 0.18404 0.18927 0.19103 0.19474 0.20378 0.20405 0.21040 0.21901 0.22042 0.22181 0.23484 0.23521 0.23762 0.24331 0.24642 0.25863 0.26103 0.27019 0.27446 0.27612 0.28079 0.28589 0.29134 0.29252 0.29586 0.31054 0.31463 0.32204 0.32417 0.32990 0.33479 0.33838 0.34843 0.35523 0.35980 0.36077 0.36657 0.36922 0.37104 0.37646 0.38421 0.38493 0.39400 0.39596 0.40021 0.41073 0.41119 0.41371 0.42464 0.43251 0.43822 0.44357 0.45489 0.45568 0.45772 0.47495 0.48042 0.48355 0.49565 0.49596 0.50896 0.51958 0.53080 0.53173 0.55669 0.56456 0.56542 0.57358 0.58476 0.60410 0.61221 0.61706 0.62250 0.62963 0.63574 0.64060 0.66801 0.69252 0.69485 0.71300 0.71806 0.75172 0.76717 0.78193 0.79081 0.81371 0.82808 0.82875 0.85272 0.86749 0.87502 0.89345 0.92526 0.93610 0.93775 0.95516 0.95874 0.96898 0.97755 0.98004 0.99833 1.00376 1.00478 1.01705 1.02536 1.03107 1.03202 1.05166 1.06608 1.09148 1.11231 1.13231 1.14646 1.14763 1.18246 1.18579 1.20074 1.20397 1.22571 1.23820 1.24097 1.27347 1.33317 1.34999 1.37824 1.40154 1.41323 1.46143 1.47426 1.48449 1.52011 1.55783 1.71979 1.76191 22.25756 22.41974 22.44485 22.49571 22.52981 22.55301 22.56911 22.59219 22.61211 22.62291 22.64136 22.67003 22.67085 22.68048 22.68547 22.68838 22.75540 22.78369 22.81058 31.47617 31.53280 41.54924 41.56795</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="266">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="266">1.13241 0.85924 0.97043 0.83645 1.27691 1.08853 1.05786 0.39727 0.19480 0.36517 1.13241 0.85924 0.97042 0.83646 1.27250 1.09528 1.05553 0.39360 0.20022 0.36342 1.15922 0.83092 0.82241 0.76534 1.02338 0.85477 1.17775 0.13533 0.08688 0.39419 1.15922 0.83092 0.82241 0.76534 1.02280 0.85442 1.17865 0.13326 0.08755 0.39566 1.17421 0.81395 0.71725 0.67745 0.89569 0.85299 0.92539 0.07415 0.03597 0.20417 1.17428 0.81420 0.72431 0.64527 0.85282 0.94159 0.86881 0.11881 0.20856 0.05039 1.17444 0.81395 0.78692 0.23701 0.83839 0.90881 0.77640 0.13498 0.05382 0.15300 1.17444 0.81395 0.78692 0.23703 0.83535 0.91293 0.77530 0.13680 0.05079 0.15412 1.17431 0.81384 0.76050 0.32587 0.83186 0.93759 0.82839 -0.02097 -0.10514 0.15198 1.17431 0.81384 0.76050 0.32583 0.83731 0.92875 0.83176 -0.02506 -0.09833 0.14944 1.17427 0.81421 0.72322 0.62540 0.88619 0.92420 0.85917 0.12215 0.18554 0.04290 1.17425 0.81376 0.74955 0.42665 0.90422 0.91304 0.82613 -0.09087 -0.13205 0.17020 1.17425 0.81376 0.74955 0.42659 0.90305 0.91496 0.82537 -0.09287 -0.12867 0.16883 1.17428 0.81427 0.72403 0.60838 0.87440 0.92080 0.86741 0.13242 0.19259 0.04525 1.17430 0.81402 0.74937 0.56324 0.93927 0.90701 0.79972 0.12894 0.07250 0.21749 1.17430 0.81402 0.74936 0.56326 0.94089 0.90460 0.80052 0.13441 0.06407 0.22038 1.17432 0.81398 0.74959 0.55350 0.90792 0.93605 0.79330 0.14415 0.07358 0.22257 1.17432 0.81398 0.74959 0.55347 0.90898 0.93438 0.79390 0.14827 0.06696 0.22507 1.17438 0.81407 0.75455 0.54186 0.89511 0.94891 0.77707 0.00181 0.13726 0.19813 1.17438 0.81407 0.75455 0.54186 0.89517 0.94884 0.77708 0.00126 0.13825 0.19768 1.17422 0.81434 0.72590 0.67631 0.92239 0.92405 0.87415 0.22890 0.23155 0.13700 1.17436 0.81409 0.75181 0.53307 0.91396 0.92478 0.79115 0.12369 0.02747 0.22210 1.17436 0.81409 0.75181 0.53308 0.91310 0.92618 0.79061 0.11789 0.03680 0.21862 0.49721 0.21518 0.50949 0.25966 0.50949 0.25966 0.51436 0.27431 0.51436 0.27429 0.51392 0.28703 0.51392 0.28702 0.50371 0.19130 0.50372 0.19135 0.51987 0.25673 0.51987 0.25674 0.51746 0.24634 0.51746 0.24634 0.51453 0.26974 0.51453 0.26974 0.51524 0.26393 0.51876 0.24741 0.51876 0.24740</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5183 0.0665 1.3065</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0042</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.0266 -135.2886 -136.7355</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4166 3.7699 0.0415</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6569 -4.6050 -6.0519 0.4166 3.7699 0.0415</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.8612 2.3164 -37.6486 68.2218 -1.9639 22.5060 -0.8290 -3.0669 16.7269 -1.8046</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5237.4519 -2851.1130 -1188.1773 -12.8646 227.1636 -22.4650 16.8874 120.9128 34.5832 -1411.8191 -1121.5335 -780.5213 11.3491 37.1078 -5.3837</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.637585"
                                 y3="-2.48103"
                                 z3="-1.081771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.730125"
                                 y3="2.365199"
                                 z3="-1.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.0946"
                                 y3="-0.738163"
                                 z3="-0.604319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.122216"
                                 y3="0.713821"
                                 z3="-0.647879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.231589"
                                 y3="-0.074732"
                                 z3="-1.3692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.585499"
                                 y3="-0.077176"
                                 z3="-0.605184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.336328"
                                 y3="-1.257614"
                                 z3="-1.020288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.382335"
                                 y3="1.15998"
                                 z3="-1.092048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.076275"
                                 y3="-1.432814"
                                 z3="-0.178775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.019643"
                                 y3="1.477126"
                                 z3="-0.263192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.443108"
                                 y3="-0.037242"
                                 z3="0.931464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2295"
                                 y3="-0.684167"
                                 z3="0.209075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.20048"
                                 y3="0.797862"
                                 z3="0.16679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.815001"
                                 y3="-0.036881"
                                 z3="1.643211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.077815"
                                 y3="-2.851031"
                                 z3="-0.147514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.965332"
                                 y3="2.893774"
                                 z3="-0.313226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.373759"
                                 y3="-1.410427"
                                 z3="0.625624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.314232"
                                 y3="1.591267"
                                 z3="0.541467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.235618"
                                 y3="-3.535856"
                                 z3="0.272888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.094289"
                                 y3="3.646598"
                                 z3="0.067296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.689535"
                                 y3="0.000562"
                                 z3="3.181261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.388193"
                                 y3="-2.818386"
                                 z3="0.661282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.273209"
                                 y3="2.998448"
                                 z3="0.496386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.451733"
                                 y3="-0.111027"
                                 z3="-2.454367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.136563"
                                 y3="-0.987737"
                                 z3="-0.908091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.163837"
                                 y3="0.800173"
                                 z3="-0.9522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.857073"
                                 y3="-0.913201"
                                 z3="1.276891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.879393"
                                 y3="0.869148"
                                 z3="1.232971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.383301"
                                 y3="-0.939267"
                                 z3="1.338642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.404575"
                                 y3="0.836272"
                                 z3="1.296877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.1817"
                                 y3="-3.394232"
                                 z3="-0.449335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.049175"
                                 y3="3.382967"
                                 z3="-0.645592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.274535"
                                 y3="-0.870077"
                                 z3="0.929421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.234671"
                                 y3="1.105212"
                                 z3="0.876388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.22945"
                                 y3="-4.630577"
                                 z3="0.294138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.045067"
                                 y3="4.739655"
                                 z3="0.025955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.152479"
                                 y3="0.908922"
                                 z3="3.51352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.128387"
                                 y3="-0.876729"
                                 z3="3.554669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.682355"
                                 y3="-0.001599"
                                 z3="3.667205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.288857"
                                 y3="-3.347679"
                                 z3="0.988326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.15152"
                                 y3="3.580655"
                                 z3="0.792942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C19H18N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2154999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N2O2/c1-2-3-8-15-18(22)20-16-11-6-4-9-13(16)14-10-5-7-12-17(14)21(20)19(15)23/h4-7,9-12,15H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,11,22,23,19,20,6,17,18,15,16,12,13,5,9,10,7,8,3,4,1,2/E:(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s3;s4;s6;s9;s10s12;s11;s9;s10;s12;s13;s15;s16;s14;s17s19;s18s20;s5;s6;s6;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.849252 0.000000 2.376205 3.562590 0.000000 3.562539 2.376220 1.452900 0.000000 2.495140 2.495053 2.364721 2.364651 0.000000 3.130498 3.129343 3.552926 3.552721 1.554606 0.000000 1.261460 3.649944 1.408812 2.345062 1.523956 2.573813 0.000000 3.649961 1.261508 2.345014 1.408632 1.523995 2.573232 2.419097 0.000000 3.046177 4.837051 1.426385 2.502895 3.768748 4.873573 2.561151 3.688009 0.000000 4.837141 3.045740 2.503080 1.426345 3.768557 4.872386 3.688170 2.560680 2.911715 0.000000 3.644877 3.655116 3.749990 3.753231 2.600430 1.543748 3.120443 3.126456 4.858505 4.861755 0.000000 4.455261 5.199631 2.462918 2.866935 4.771130 5.903023 3.815142 4.259009 1.428576 2.521504 5.754897 0.000000 5.200075 4.454833 2.867293 2.462857 4.771155 5.902473 4.259478 3.814756 2.521739 1.428517 5.756058 1.482916 0.000000 4.847201 4.849509 5.274976 5.275877 3.968635 2.562924 4.548140 4.549430 6.322610 6.322156 1.545534 7.218083 7.217588 0.000000 2.895365 6.021321 2.459154 3.794550 4.489154 5.445203 3.021390 4.799239 1.418562 4.330093 5.433263 2.479684 3.830611 6.771368 0.000000 6.021159 2.894424 3.794622 2.459054 4.488587 5.442596 4.799126 3.020620 4.330098 1.418572 5.438239 3.830481 2.479688 6.769685 5.748295 0.000000 5.401386 6.613077 3.740884 4.284400 6.097814 7.191921 4.991724 5.672550 2.434337 3.830120 6.960521 1.417848 2.542371 8.365280 2.818589 5.020767 0.000000 6.613547 5.400720 4.284764 3.740806 6.097732 7.190606 5.672999 4.991205 3.830440 2.434265 6.961737 2.542583 1.417857 8.363560 5.020983 2.818574 3.003463 0.000000 4.236680 7.266062 3.745196 4.946408 5.884876 6.827802 4.429615 6.083051 2.443535 5.186132 6.702384 2.852409 4.335159 7.989483 1.409337 6.580069 2.436645 5.246231 0.000000 7.266021 4.235593 4.946557 3.745070 5.884304 6.824860 6.083031 4.428799 5.186263 2.443501 6.706730 4.335195 2.852450 7.986852 6.580163 1.409285 5.246167 2.436696 7.186786 0.000000 5.800529 5.811360 5.999147 6.002621 5.172414 3.944884 5.520871 5.526572 6.825612 6.829291 2.572275 7.561468 7.562739 1.543614 7.243940 7.249803 8.575482 8.576663 8.301966 8.307264 0.000000 5.330149 7.525148 4.249579 5.149113 6.575138 7.599378 5.252122 6.454417 2.823202 4.991603 7.380680 2.470212 3.838285 8.717416 2.448073 6.280819 1.408484 4.411900 1.412106 6.619896 8.918882 0.000000 7.525367 5.329194 5.149364 4.249444 6.574773 7.597026 6.454626 5.251397 4.991837 2.823108 7.383333 3.838428 2.470214 8.714790 6.280984 2.448004 4.411914 1.408500 6.619945 1.412115 8.921948 5.820306 0.000000 2.857231 2.856880 3.061381 3.061115 1.107867 2.169343 2.148342 2.148252 4.401395 4.401583 3.528756 5.416306 5.416607 4.730822 5.028609 5.028882 6.716484 6.717082 6.413941 6.414425 6.064694 7.151350 7.151975 0.000000 2.916330 4.139333 4.061039 4.367836 2.162204 1.106592 2.815446 3.497471 5.282393 5.751340 2.183640 6.470470 6.670971 2.805984 5.589283 6.438115 7.676972 8.016660 6.963642 7.826363 4.243267 7.901656 8.530355 2.449131 0.000000 4.143070 2.906394 4.364194 4.053982 2.161696 1.106632 3.497703 2.808162 5.748320 5.272709 2.183782 6.665328 6.461940 2.803717 6.438457 5.576722 8.011968 7.666707 7.826558 6.950226 4.242786 8.528215 7.889263 2.453180 1.788661 0.000000 3.083589 4.275680 3.346767 3.719056 2.845357 2.184433 2.776385 3.476320 4.226132 4.807748 1.109081 5.202491 5.453338 2.176145 4.611666 5.624261 6.284477 6.700613 5.815655 6.838923 2.796338 6.558357 7.313722 3.837977 2.533140 3.100343 0.000000 4.257207 3.099129 3.703263 3.341219 2.842860 2.184704 3.461408 2.780554 4.789506 4.220264 1.109154 5.437090 5.191043 2.176181 5.604014 4.612130 6.683356 6.273805 6.818296 5.814683 2.797658 7.294338 6.552174 3.839284 3.100427 2.535651 1.783030 0.000000 4.718667 5.553523 5.637899 5.861568 4.244186 2.784556 4.695092 5.130577 6.653741 7.028693 2.178025 7.700373 7.867947 1.109066 6.899966 7.597764 8.798665 9.093194 8.119485 8.863455 2.181705 8.996056 9.547259 4.864873 2.569925 3.124212 2.527117 3.090483 0.000000 5.554518 4.712023 5.855701 5.630309 4.243316 2.785904 5.128766 4.689367 7.023369 6.641919 2.178051 7.859654 7.688656 1.109027 7.596305 6.884872 9.086110 8.783978 8.862088 8.102022 2.181879 9.543232 8.978849 4.867081 3.129975 2.568868 3.090440 2.526205 1.776157 0.000000 2.131598 6.117927 2.674895 4.124062 4.205852 5.021846 2.682449 4.857997 2.172701 4.946405 5.129836 3.459977 4.693478 6.373192 1.090498 6.338109 3.908998 5.970733 2.181798 7.314246 6.959510 3.441899 7.163670 4.662034 4.964783 6.060494 4.285967 5.511520 6.339791 7.221695 0.000000 6.117342 2.130355 4.123843 2.674643 4.204899 5.018474 4.857470 2.681457 4.946170 2.172617 5.136241 4.693171 3.459890 6.371357 6.337894 1.090468 5.970383 3.908950 7.313976 2.181788 6.967126 7.163360 3.441854 4.661996 6.057422 4.951192 5.531661 4.292411 7.220158 6.324732 6.781335 0.000000 6.449281 7.153179 4.632396 4.932345 6.945925 8.047599 5.952591 6.340950 3.431274 4.186408 7.762450 2.176149 2.768634 9.155511 3.911903 5.163485 1.093465 2.670376 3.419736 5.088918 9.283499 2.157175 4.019410 7.567619 8.610277 8.805473 7.140198 7.368564 9.666750 9.835234 5.002362 6.198606 0.000000 7.153944 6.448690 4.932860 4.632391 6.946038 8.046624 6.341637 5.952184 4.186933 3.431234 7.762507 2.769096 2.176219 9.153631 5.163910 3.911869 2.670672 1.093449 5.089198 3.419724 9.283003 4.019628 2.157117 7.568433 8.811491 8.600682 7.384255 7.126906 9.843727 9.652161 6.199122 5.002296 1.976403 0.000000 4.633319 8.181036 4.621614 5.914416 6.589634 7.440153 5.081276 6.963983 3.432076 6.251262 7.326857 3.947326 5.430009 8.517413 2.165203 7.653936 3.433467 6.320543 1.094944 8.281386 8.812224 2.182090 7.702749 7.063575 7.432481 8.480597 6.376316 7.564963 8.524714 9.443001 2.504912 8.357845 4.327506 6.104031 0.000000 8.180910 4.632174 5.914551 4.621527 6.588974 7.436631 6.963886 5.080462 6.251388 3.432084 7.332036 5.430046 3.947369 8.514186 7.654031 2.165213 6.320485 3.433494 8.281388 1.094946 8.818721 7.702702 2.182073 7.064158 8.478681 7.418006 7.586212 6.378717 9.442138 8.505811 8.358119 2.505028 6.103759 4.327445 9.375882 0.000000 6.239644 5.518134 6.011312 5.796405 5.338384 4.272888 5.760208 5.380332 6.815910 6.429405 2.839972 7.361178 7.181435 2.198075 7.409210 6.691457 8.388300 8.065387 8.430037 7.641560 1.106319 8.881993 8.283118 6.288760 4.811258 4.467058 3.162391 2.612131 3.108186 2.546866 7.280553 6.408822 8.992050 8.794161 9.043201 8.077574 0.000000 5.502222 6.254179 5.795501 6.020022 5.337183 4.270643 5.373165 5.768966 6.429335 6.827804 2.838230 7.186989 7.371332 2.197830 6.686447 7.424505 8.071328 8.400177 7.638168 8.446535 1.106327 8.284968 8.896837 6.285379 4.464148 4.808859 2.608801 3.162017 2.547449 3.108159 6.398963 7.296521 8.803469 9.002334 8.071217 9.061299 1.786287 0.000000 6.712712 6.720377 7.071878 7.074384 6.105613 4.759814 6.514454 6.518430 7.906897 7.908946 3.535502 8.661525 8.662051 2.202294 8.268691 8.271563 9.656563 9.656399 9.311641 9.313693 1.105367 9.962163 9.962755 6.922610 4.929023 4.928249 3.811409 3.813173 2.528015 2.529357 7.927357 7.931326 10.362884 10.361520 9.767378 9.769916 1.786950 1.786989 0.000000 6.337121 8.588802 5.344230 6.215346 7.667224 8.674155 6.328161 7.537199 3.917846 5.960940 8.411035 3.455789 4.713996 9.709299 3.442032 7.189965 2.172995 5.053986 2.182442 7.388122 9.830118 1.094671 6.445687 8.231866 8.952845 9.613447 7.554752 8.320174 9.973657 10.562352 4.351756 8.120726 2.478344 4.454627 2.523664 8.447824 9.785265 9.140116 10.853465 0.000000 8.589081 6.336122 6.215630 5.344111 7.666863 8.671560 7.537449 6.327433 5.961228 3.917768 8.413485 4.714210 3.455801 9.706082 7.190181 3.441977 5.054088 2.173006 7.388225 2.182455 9.832873 6.445753 1.094688 8.232648 9.615407 8.939898 8.339624 7.548486 10.565997 9.955127 8.121070 4.351746 4.454524 2.478245 8.447928 2.523627 9.137620 9.800626 10.853526 6.932450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3342974 0.2051734 0.1537666</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= 256 256 257 258 258 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15225 NPrTT= 78352 LenC2= 13370 LenP2D= 42416.</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= 266 RedAO= T EigKep= 4.59D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 256 256 256 256 257 MxSgAt= 41 MxSgA2= 41.</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">-992.916916526716</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.129037215756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.787879310959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.054454470311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.925417254554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.457574106261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.403119635950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.464707573483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007133467223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.476137824977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011430251493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477097831227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000960006250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477181843077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084011850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477189413511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007570434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477497410355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307996845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477501629905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004219550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477499188055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002441851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477502760994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003572940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477502826607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477502827894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477502828224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477502828322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477502828293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-993.477502828</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.894644455014e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.072980965541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.209794736722e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234092 IEndB=      234092 NGot=   402653184 MDV=   402506755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506755 LenY=   402435558</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.97336467e-01 2.61736200e-02 5.14031905e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023909977 -0.077982412 -0.003834562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026930098 0.076698816 -0.008165361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001811331 -0.009668457 0.005693746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002206329 0.009853661 0.005053536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002609297 -0.000268862 -0.010711208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010089429 -0.000262056 -0.002688429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031044286 0.072974215 0.000157908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033957756 -0.071580074 0.004224500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012099323 0.004015685 -0.007704269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011919388 -0.004923992 -0.007465509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000795855 -0.000037387 -0.000479948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003877430 0.003393254 -0.002079265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003718176 -0.003649892 -0.001879469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000727227 -0.000006528 -0.000238186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010616288 -0.009907585 -0.004708787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010986905 0.009223471 -0.005249396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005756675 0.002386644 0.002582197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005849455 -0.002020258 0.002713949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000624132 -0.009511513 0.001066624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219199 0.009573335 0.000504464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003777943 0.000074981 0.005079795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010404209 -0.004057300 0.004468676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010221966 0.004709797 0.004208211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003088217 0.000311520 0.008726988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002439830 0.001093753 0.000733480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002490512 -0.000961451 0.000797060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000874309 -0.001570242 -0.000009149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000930090 0.001538376 -0.000101074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691480 -0.000901377 -0.000788928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000657637 0.000880107 -0.000828197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002566695 0.003906506 0.000785552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002704019 -0.003782621 0.001010354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983304 -0.000975323 0.000501819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000937946 0.001045258 0.000445691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000348804 -0.003068948 -0.000086965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465629 0.003044768 -0.000254852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003307536 0.005524601 0.000773031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003540584 -0.005341926 0.001056881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005329262 -0.000001371 0.003777631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003697053 -0.001969354 0.001513601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003622007 0.002200180 0.001397857</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077982412</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015178514</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">-993.491255761063</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491313064309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057303246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491313534413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000470104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491312353463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001180950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491500054138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187700675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491503057744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003003607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491499901510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003156234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491504254725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004353215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491504455424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491504467191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491504467261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491504467311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491504467314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-993.491504467</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.885949619118e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.032461275772e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.190003561268e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234092 IEndB=      234092 NGot=   402653184 MDV=   402506755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506755 LenY=   402435558</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-18.760688 -18.760687 -14.104809 -14.104785 -10.023542 -10.023522 -9.976739 -9.976708 -9.941184 -9.941033 -9.938908 -9.921460 -9.921447 -9.919330 -9.919318 -9.917469 -9.917460 -9.914917 -9.914882 -9.910529 -9.893858 -9.891774 -9.880342 -1.009454 -0.966957 -0.944506 -0.834045 -0.817550 -0.770936 -0.762973 -0.727871 -0.718084 -0.693638 -0.679533 -0.670044 -0.651656 -0.613503 -0.601194 -0.579131 -0.564739 -0.544330 -0.544238 -0.526585 -0.517124 -0.504316 -0.471074 -0.466915 -0.462359 -0.433617 -0.432049 -0.418036 -0.417800 -0.407927 -0.403909 -0.395984 -0.389357 -0.384391 -0.382894 -0.378105 -0.374149 -0.367762 -0.355313 -0.348813 -0.342829 -0.338909 -0.333020 -0.327067 -0.318491 -0.318217 -0.307787 -0.305476 -0.290422 -0.282531 -0.280384 -0.272719 -0.270247 -0.238770 -0.235144 -0.223503 -0.216392 -0.181427 -0.088812 -0.071823 -0.058559 -0.037926 -0.019373 0.000456 0.016069 0.071817 0.073309 0.081669 0.083897 0.090131 0.100369 0.114793 0.115475 0.117370 0.124200 0.127254 0.128841 0.130966 0.135269 0.142675 0.153170 0.154634 0.162169 0.163788 0.172390 0.176949 0.184261 0.187255 0.188091 0.190791 0.195517 0.201010 0.205949 0.211674 0.214588 0.222949 0.231188 0.233096 0.235597 0.238240 0.245041 0.255288 0.255530 0.266088 0.272047 0.273199 0.276667 0.283280 0.285301 0.294747 0.295174 0.308025 0.310233 0.311373 0.320654 0.323105 0.330954 0.332065 0.343731 0.348353 0.353105 0.356665 0.357656 0.361788 0.366793 0.368370 0.373623 0.379826 0.385000 0.392963 0.393543 0.401514 0.404074 0.409365 0.414954 0.425055 0.434167 0.437633 0.440557 0.448187 0.451261 0.462704 0.475854 0.476738 0.480997 0.487239 0.496631 0.503341 0.513898 0.515717 0.539276 0.548784 0.560134 0.571800 0.587709 0.588463 0.598372 0.608219 0.610363 0.621359 0.624310 0.635286 0.648746 0.675283 0.694981 0.701164 0.711224 0.749059 0.765230 0.784298 0.798892 0.802115 0.819999 0.823055 0.843998 0.855920 0.870757 0.890188 0.916441 0.919553 0.929314 0.952343 0.953882 0.967678 0.971990 0.978184 0.992280 0.996377 1.003512 1.011038 1.021622 1.031497 1.034849 1.047222 1.063429 1.085020 1.108123 1.122231 1.134129 1.151113 1.177103 1.183100 1.188144 1.200397 1.221047 1.235293 1.238018 1.268172 1.330930 1.343128 1.373485 1.394051 1.413450 1.450479 1.477480 1.480753 1.510170 1.536440 1.721903 1.766994 22.255997 22.411598 22.439317 22.485183 22.523585 22.548474 22.561366 22.584100 22.612946 22.616104 22.641415 22.657062 22.666382 22.674641 22.675105 22.677900 22.741198 22.763559 22.787641 31.469368 31.507844 41.547102 41.569423</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">29.116747 29.116981 22.045499 22.044387 15.955602 15.955618 15.953544 15.955421 15.953817 15.952217 15.953862 15.953324 15.954708 15.955065 15.955530 15.954879 15.955862 15.953477 15.953874 15.957768 15.957813 15.958775 15.957668 2.010235 2.582769 2.546984 2.011651 1.523075 1.669138 1.516514 1.506317 1.490608 1.553441 1.764363 1.762274 1.536723 1.448426 1.594226 1.831295 1.539610 1.616486 1.500868 1.325481 1.246869 1.617541 1.403712 1.271910 1.273984 1.459215 1.252958 1.283338 1.020234 1.244272 1.499777 1.557819 1.346998 1.278433 2.088393 1.456735 1.983705 1.091206 1.270374 1.149206 1.431709 1.445465 1.256412 1.257585 1.456207 1.493523 1.115596 1.710566 1.247698 1.482330 1.043455 1.467697 1.133035 2.336151 1.293314 1.244896 2.439514 1.842725 1.604286 1.558455 1.849020 1.779246 1.593703 2.007957 3.097209 1.422593 1.702925 1.233345 1.652383 1.104113 1.180695 1.019395 1.356987 1.872038 1.290200 1.278886 1.145357 1.961176 1.318490 1.373516 1.099743 1.653738 1.244188 1.968363 1.076411 1.361192 1.198516 1.330045 1.465049 1.247435 1.275291 1.316290 1.373941 1.782236 1.485884 1.770104 1.338158 1.516674 1.304251 1.496822 1.397447 1.888757 1.510120 1.441905 1.440560 1.328376 1.229446 1.673882 1.648730 1.358914 1.376536 1.395424 1.645660 2.008641 1.404677 1.740640 1.997922 1.620837 1.655087 1.928074 1.541495 1.581960 1.561461 1.593549 1.651784 2.172698 1.897021 1.634647 2.181094 1.702557 1.678917 2.124822 2.350757 1.876904 2.305937 2.257139 1.491473 1.824602 2.601237 2.208918 1.475116 2.343765 2.207625 2.167178 2.628758 1.604637 2.286614 2.065701 2.355632 1.960632 2.236716 2.251011 2.118466 1.834508 1.669535 2.529586 3.193773 2.234554 2.608600 2.828820 2.053323 1.958392 2.716748 3.018994 2.282945 2.749478 2.058250 2.296099 2.330961 2.427875 2.242009 2.553669 2.447954 2.424135 2.265344 2.864587 3.067993 2.782805 3.030526 2.916838 2.818026 2.676579 3.077803 2.973252 2.788298 2.997524 2.925124 2.914912 3.001704 2.812499 2.921925 2.987479 2.490442 2.745595 2.866135 2.571954 2.662677 2.843170 2.989741 2.576304 2.563784 2.838448 2.546476 3.183354 2.945052 3.010087 2.851387 2.651352 2.902038 2.807186 2.999873 2.951676 3.026928 3.681763 3.284039 3.170846 3.134228 4.174065 5.086126 5.112950 57.411332 57.410822 57.404843 57.400894 57.411693 57.414573 57.405008 57.402151 57.406745 57.409147 57.395535 57.397099 57.388008 57.397739 57.399132 57.377807 57.396966 57.385679 57.379407 80.087738 80.052111 105.842870 105.841348</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.885949619118D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5034.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 22:42:57 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.179061 -0.179078 -0.250172 -0.250234 -0.371213 -0.399035 0.122279 0.122373 0.301784 0.301639 -0.357258 0.245123 0.245177 -0.353841 -0.365859 -0.365803 -0.368962 -0.368931 -0.243142 -0.243125 -0.708829 -0.276494 -0.276527 0.287617 0.230854 0.230847 0.211331 0.211348 0.199054 0.199064 0.304983 0.304931 0.223401 0.223385 0.236203 0.236203 0.215732 0.215732 0.220828 0.233832 0.233843</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-10.02352 -9.97674 -9.97671 -9.94118 -9.94103 -9.93891 -9.92146 -9.92145 -9.91933 -9.91932 -9.91747 -9.91746 -9.91492 -9.91488 -9.91053 -9.89386 -9.89177 -9.88034 -1.00945 -0.96696 -0.94451 -0.83404 -0.81755 -0.77094 -0.76297 -0.72787 -0.71808 -0.69364 -0.67953 -0.67004 -0.65166 -0.61350 -0.60119 -0.57913 -0.56474 -0.54433 -0.54424 -0.52658 -0.51712 -0.50432 -0.47107 -0.46691 -0.46236 -0.43362 -0.43205 -0.41804 -0.41780 -0.40793 -0.40391 -0.39598 -0.38936 -0.38439 -0.38289 -0.37810 -0.37415 -0.36776 -0.35531 -0.34881 -0.34283 -0.33891 -0.33302 -0.32707 -0.31849 -0.31822 -0.30779 -0.30548 -0.29042 -0.28253 -0.28038 -0.27272 -0.27025 -0.23877 -0.23514 -0.22350 -0.21639 -0.18143</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.08881 -0.07182 -0.05856 -0.03793 -0.01937 0.00046 0.01607 0.07182 0.07331 0.08167 0.08390 0.09013 0.10037 0.11479 0.11548 0.11737 0.12420 0.12725 0.12884 0.13097 0.13527 0.14268 0.15317 0.15463 0.16217 0.16379 0.17239 0.17695 0.18426 0.18726 0.18809 0.19079 0.19552 0.20101 0.20595 0.21167 0.21459 0.22295 0.23119 0.23310 0.23560 0.23824 0.24504 0.25529 0.25553 0.26609 0.27205 0.27320 0.27667 0.28328 0.28530 0.29475 0.29517 0.30802 0.31023 0.31137 0.32065 0.32311 0.33095 0.33206 0.34373 0.34835 0.35310 0.35666 0.35766 0.36179 0.36679 0.36837 0.37362 0.37983 0.38500 0.39296 0.39354 0.40151 0.40407 0.40936 0.41495 0.42505 0.43417 0.43763 0.44056 0.44819 0.45126 0.46270 0.47585 0.47674 0.48100 0.48724 0.49663 0.50334 0.51390 0.51572 0.53928 0.54878 0.56013 0.57180 0.58771 0.58846 0.59837 0.60822 0.61036 0.62136 0.62431 0.63529 0.64875 0.67528 0.69498 0.70116 0.71122 0.74906 0.76523 0.78430 0.79889 0.80212 0.82000 0.82306 0.84400 0.85592 0.87076 0.89019 0.91644 0.91955 0.92931 0.95234 0.95388 0.96768 0.97199 0.97818 0.99228 0.99638 1.00351 1.01104 1.02162 1.03150 1.03485 1.04722 1.06343 1.08502 1.10812 1.12223 1.13413 1.15111 1.17710 1.18310 1.18814 1.20040 1.22105 1.23529 1.23802 1.26817 1.33093 1.34313 1.37349 1.39405 1.41345 1.45048 1.47748 1.48075 1.51017 1.53644 1.72190 1.76699 22.25600 22.41160 22.43932 22.48518 22.52358 22.54847 22.56137 22.58410 22.61295 22.61610 22.64141 22.65706 22.66638 22.67464 22.67511 22.67790 22.74120 22.76356 22.78764 31.46937 31.50784 41.54710 41.56942</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="266">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">1.13252 0.85915 0.97398 0.86243 1.26115 1.05272 1.06416 0.41269 0.22421 0.38360 1.13252 0.85916 0.97399 0.86238 1.25498 1.06215 1.06088 0.40853 0.23046 0.38158 1.15923 0.83092 0.82480 0.75467 1.02822 0.84663 1.17828 0.11397 0.09776 0.39029 1.15923 0.83092 0.82480 0.75453 1.02782 0.84754 1.17789 0.11231 0.10032 0.38947 1.17421 0.81394 0.71889 0.67733 0.89372 0.84752 0.93131 0.07289 0.03520 0.20299 1.17431 0.81419 0.72582 0.64726 0.83858 0.94533 0.86892 0.11469 0.19732 0.06058 1.17448 0.81399 0.78593 0.25468 0.83459 0.89788 0.76754 0.14035 0.04434 0.16413 1.17448 0.81400 0.78592 0.25453 0.83170 0.90232 0.76606 0.14157 0.04220 0.16555 1.17432 0.81386 0.75951 0.34237 0.82656 0.93291 0.83066 -0.05201 -0.11414 0.17648 1.17432 0.81386 0.75951 0.34227 0.83224 0.92441 0.83351 -0.05622 -0.10716 0.17380 1.17429 0.81423 0.72321 0.62775 0.88268 0.92452 0.85365 0.11787 0.18462 0.05136 1.17428 0.81379 0.74734 0.45688 0.90324 0.90405 0.81686 -0.10224 -0.13649 0.18750 1.17428 0.81379 0.74735 0.45683 0.90197 0.90582 0.81636 -0.10401 -0.13304 0.18587 1.17430 0.81428 0.72388 0.61430 0.87002 0.92022 0.86130 0.13071 0.19162 0.05043 1.17433 0.81403 0.75055 0.57136 0.94866 0.89763 0.78563 0.12827 0.07328 0.22252 1.17433 0.81403 0.75055 0.57137 0.95042 0.89484 0.78671 0.13369 0.06522 0.22500 1.17435 0.81400 0.74962 0.56421 0.91091 0.92932 0.78167 0.14003 0.06918 0.22938 1.17435 0.81400 0.74962 0.56417 0.91198 0.92740 0.78251 0.14460 0.06258 0.23144 1.17441 0.81409 0.75473 0.55322 0.89457 0.94509 0.76458 -0.00598 0.13261 0.21183 1.17441 0.81409 0.75472 0.55324 0.89456 0.94494 0.76476 -0.00636 0.13363 0.21127 1.17426 0.81437 0.72457 0.68692 0.91758 0.91810 0.86504 0.22847 0.23038 0.13690 1.17439 0.81411 0.75204 0.54402 0.91614 0.91768 0.77869 0.11542 0.02787 0.22941 1.17439 0.81411 0.75205 0.54402 0.91499 0.91915 0.77833 0.10986 0.03643 0.22641 0.50257 0.20736 0.51072 0.25998 0.51064 0.25980 0.51351 0.27885 0.51352 0.27942 0.51355 0.28901 0.51357 0.28885 0.50427 0.18441 0.50426 0.18437 0.51879 0.25821 0.51879 0.25820 0.51488 0.25014 0.51488 0.25013 0.51065 0.27739 0.51064 0.27739 0.51128 0.27116 0.51547 0.25238 0.51547 0.25239</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.226615 -0.226630 -0.224777 -0.224830 -0.368003 -0.386996 0.122080 0.121667 0.309476 0.309464 -0.354170 0.234787 0.234779 -0.351068 -0.366269 -0.366165 -0.362667 -0.362655 -0.239159 -0.239262 -0.696573 -0.269777 -0.269743 0.290069 0.229305 0.229560 0.207633 0.207058 0.197442 0.197584 0.311324 0.311370 0.223004 0.223008 0.234980 0.234986 0.211965 0.211969 0.217555 0.232151 0.232142</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">9.36495861e-01 3.27193371e-02 5.08016930e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3803 0.0832 1.2913</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7093</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.4381 -135.5388 -137.8469</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4110 2.9652 0.0313</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.5032 -4.5976 -6.9056 0.4110 2.9652 0.0313</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.3511 2.5862 -42.6301 73.9868 -2.0878 20.7042 -4.8759 -3.3339 15.9852 -2.1637</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5529.9001 -2905.6403 -1128.0614 -14.3571 284.2452 -23.4457 19.9347 180.6278 39.6706 -1464.6836 -1185.1142 -788.2535 12.0754 54.8208 -5.8423</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">-993.4915045</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.611E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.427E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.5523164,-3.4181724,-5.1341441,0.3055619,2.2045736,0.0232432</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H18N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9364959 0.0327193 0.5080169</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="-1.6375855"
                        y3="-2.48102994"
                        z3="-1.08177063">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000559 -0.000083961 -0.000005193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002219 0.000082466 0.000017433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000056960 0.000098065 0.000019598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000058814 -0.000092241 0.000020007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000031034 -0.000002177 0.000098940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000017609 -0.000002439 -0.000048555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032169 0.000046275 0.000004097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006573 -0.000041863 -0.000057108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000050598 -0.000011193 -0.000026255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000053835 0.000007198 -0.000019435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011071 -0.000001010 0.000020355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016067 -0.000020503 0.000002779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012584 0.000020645 -0.000000893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005580 -0.000000013 -0.000001899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003689 0.000006590 -0.000005834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001952 -0.000018192 -0.000006838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004516 0.000002102 -0.000005611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005461 -0.000003346 -0.000005114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001468 0.000003297 -0.000002448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003627 -0.000001964 -0.000003719</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008878 -0.000005247 0.000000359</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000016248 0.000005120 -0.000015282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001201 -0.000000398 0.000009707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000412 0.000000201 0.000007067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000094 -0.000000137 -0.000000781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000828 0.000000683 -0.000001261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002686 -0.000000189 0.000005777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001844 0.000000935 0.000005339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002341 -0.000004330 0.000003583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007415 0.000005115 -0.000003806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000911 -0.000004540 -0.000005535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002781 0.000004096 -0.000004757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005506 -0.000001055 0.000000400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006590 0.000000833 -0.000002851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006278 0.000001155 0.000002369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000005899 0.000000965 0.000003009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003736 0.000001164 0.000003039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000029 0.000000106 -0.000006092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000768 0.000000186 -0.000008307</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-1.73012451"
                        y3="2.36519904"
                        z3="-1.22581139"/>
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                        id="a3"
                        x3="-0.09459968"
                        y3="-0.73816286"
                        z3="-0.60431924"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.12221634"
                        y3="0.71382136"
                        z3="-0.64787861"/>
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                        x3="-2.23158897"
                        y3="-0.07473228"
                        z3="-1.36919959"/>
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                        x3="-3.58549942"
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                        z3="-0.60518425"/>
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                        z3="-1.0202881"/>
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                        x3="-1.38233517"
                        y3="1.15998013"
                        z3="-1.09204794"/>
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                        x3="-3.44310792"
                        y3="-0.03724158"
                        z3="0.93146407"/>
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                        x3="2.22950049"
                        y3="-0.68416739"
                        z3="0.20907507"/>
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                        x3="2.20047955"
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                        z3="0.16679033"/>
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                        x3="-4.81500112"
                        y3="-0.03688099"
                        z3="1.64321069"/>
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                        y3="-2.8510308"
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                        y3="-1.4104265"
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                        z3="1.29687697"/>
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                        y3="-3.3942318"
                        z3="-0.449335"/>
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                        id="a32"
                        x3="0.04917508"
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                        id="a33"
                        x3="4.27453471"
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                        id="a34"
                        x3="4.23467096"
                        y3="1.10521159"
                        z3="0.87638842"/>
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                        id="a35"
                        x3="2.22945031"
                        y3="-4.63057664"
                        z3="0.29413825"/>
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                        id="a36"
                        x3="2.04506725"
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                        z3="0.02595484"/>
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                        x3="4.28885713"
                        y3="-3.34767941"
                        z3="0.98832612"/>
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                        id="a41"
                        x3="4.15151985"
                        y3="3.58065535"
                        z3="0.79294225"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2154999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18N2O2/c1-2-3-8-15-18(22)20-16-11-6-4-9-13(16)14-10-5-7-12-17(14)21(20)19(15)23/h4-7,9-12,15H,2-3,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,11,22,23,19,20,6,17,18,15,16,12,13,5,9,10,7,8,3,4,1,2/E:(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s3;s4;s6;s9;s10s12;s11;s9;s10;s12;s13;s15;s16;s14;s17s19;s18s20;s5;s6;s6;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274560</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H18N2O2)]</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>
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                        y3="-2.48103"
                        z3="-1.08177"/>
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                        x3="-1.73013"
                        y3="2.3652"
                        z3="-1.22581"/>
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                        id="a3"
                        x3="-0.0946"
                        y3="-0.73816"
                        z3="-0.60432"/>
                  <atom elementType="N"
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                        x3="-0.12222"
                        y3="0.71382"
                        z3="-0.64788"/>
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                        x3="-2.23159"
                        y3="-0.07473"
                        z3="-1.3692"/>
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                        y3="-0.07718"
                        z3="-0.60518"/>
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                        x3="-1.33633"
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                        z3="-1.02029"/>
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                        x3="-1.38234"
                        y3="1.15998"
                        z3="-1.09205"/>
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                        x3="1.07628"
                        y3="-1.43281"
                        z3="-0.17878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.01964"
                        y3="1.47713"
                        z3="-0.26319"/>
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                        id="a11"
                        x3="-3.44311"
                        y3="-0.03724"
                        z3="0.93146"/>
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                        id="a12"
                        x3="2.2295"
                        y3="-0.68417"
                        z3="0.20908"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.20048"
                        y3="0.79786"
                        z3="0.16679"/>
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                        id="a14"
                        x3="-4.8150"
                        y3="-0.03688"
                        z3="1.64321"/>
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                        id="a15"
                        x3="1.07781"
                        y3="-2.85103"
                        z3="-0.14751"/>
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                        id="a16"
                        x3="0.96533"
                        y3="2.89377"
                        z3="-0.31323"/>
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                        id="a17"
                        x3="3.37376"
                        y3="-1.41043"
                        z3="0.62562"/>
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                        id="a18"
                        x3="3.31423"
                        y3="1.59127"
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                        x3="2.23562"
                        y3="-3.53586"
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                        id="a20"
                        x3="2.09429"
                        y3="3.6466"
                        z3="0.0673"/>
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                        x3="-4.68954"
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                        z3="3.18126"/>
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                        id="a22"
                        x3="3.38819"
                        y3="-2.81839"
                        z3="0.66128"/>
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                        id="a23"
                        x3="3.27321"
                        y3="2.99845"
                        z3="0.49639"/>
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                        x3="-2.45173"
                        y3="-0.11103"
                        z3="-2.45437"/>
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                        id="a25"
                        x3="-4.13656"
                        y3="-0.98774"
                        z3="-0.90809"/>
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                        x3="-4.16384"
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                        x3="-2.85707"
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                        z3="1.27689"/>
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                        x3="-5.40458"
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                        x3="0.04918"
                        y3="3.38297"
                        z3="-0.64559"/>
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                        y3="-0.87008"
                        z3="0.92942"/>
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                        x3="4.23467"
                        y3="1.10521"
                        z3="0.87639"/>
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                        x3="2.22945"
                        y3="-4.63058"
                        z3="0.29414"/>
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                        id="a36"
                        x3="2.04507"
                        y3="4.73965"
                        z3="0.02596"/>
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                        id="a37"
                        x3="-4.15248"
                        y3="0.90892"
                        z3="3.51352"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.12839"
                        y3="-0.87673"
                        z3="3.55467"/>
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                        id="a39"
                        x3="-5.68236"
                        y3="-0.0016"
                        z3="3.66721"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.28886"
                        y3="-3.34768"
                        z3="0.98833"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.15152"
                        y3="3.58066"
                        z3="0.79294"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C19H18N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2154999999998</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/C19H18N2O2/c1-2-3-8-15-18(22)20-16-11-6-4-9-13(16)14-10-5-7-12-17(14)21(20)19(15)23/h4-7,9-12,15H,2-3,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,11,22,23,19,20,6,17,18,15,16,12,13,5,9,10,7,8,3,4,1,2/E:(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s3;s4;s6;s9;s10s12;s11;s9;s10;s12;s13;s15;s16;s14;s17s19;s18s20;s5;s6;s6;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/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-18355.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=000274560-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274560</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000530 0.000073 0.088415 0.026817</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.395896e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1860.3712729418</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.637585"
                                 y3="-2.48103"
                                 z3="-1.081771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.730125"
                                 y3="2.365199"
                                 z3="-1.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.0946"
                                 y3="-0.738163"
                                 z3="-0.604319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.122216"
                                 y3="0.713821"
                                 z3="-0.647879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.231589"
                                 y3="-0.074732"
                                 z3="-1.3692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.585499"
                                 y3="-0.077176"
                                 z3="-0.605184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.336328"
                                 y3="-1.257614"
                                 z3="-1.020288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.382335"
                                 y3="1.15998"
                                 z3="-1.092048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.076275"
                                 y3="-1.432814"
                                 z3="-0.178775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.019643"
                                 y3="1.477126"
                                 z3="-0.263192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.443108"
                                 y3="-0.037242"
                                 z3="0.931464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2295"
                                 y3="-0.684167"
                                 z3="0.209075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.20048"
                                 y3="0.797862"
                                 z3="0.16679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.815001"
                                 y3="-0.036881"
                                 z3="1.643211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.077815"
                                 y3="-2.851031"
                                 z3="-0.147514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.965332"
                                 y3="2.893774"
                                 z3="-0.313226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.373759"
                                 y3="-1.410427"
                                 z3="0.625624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.314232"
                                 y3="1.591267"
                                 z3="0.541467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.235618"
                                 y3="-3.535856"
                                 z3="0.272888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.094289"
                                 y3="3.646598"
                                 z3="0.067296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.689535"
                                 y3="0.000562"
                                 z3="3.181261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.388193"
                                 y3="-2.818386"
                                 z3="0.661282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.273209"
                                 y3="2.998448"
                                 z3="0.496386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.451733"
                                 y3="-0.111027"
                                 z3="-2.454367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.136563"
                                 y3="-0.987737"
                                 z3="-0.908091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.163837"
                                 y3="0.800173"
                                 z3="-0.9522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.857073"
                                 y3="-0.913201"
                                 z3="1.276891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.879393"
                                 y3="0.869148"
                                 z3="1.232971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.383301"
                                 y3="-0.939267"
                                 z3="1.338642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.404575"
                                 y3="0.836272"
                                 z3="1.296877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.1817"
                                 y3="-3.394232"
                                 z3="-0.449335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.049175"
                                 y3="3.382967"
                                 z3="-0.645592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.274535"
                                 y3="-0.870077"
                                 z3="0.929421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.234671"
                                 y3="1.105212"
                                 z3="0.876388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.22945"
                                 y3="-4.630577"
                                 z3="0.294138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.045067"
                                 y3="4.739655"
                                 z3="0.025955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.152479"
                                 y3="0.908922"
                                 z3="3.51352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.128387"
                                 y3="-0.876729"
                                 z3="3.554669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.682355"
                                 y3="-0.001599"
                                 z3="3.667205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.288857"
                                 y3="-3.347679"
                                 z3="0.988326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.15152"
                                 y3="3.580655"
                                 z3="0.792942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C19H18N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2154999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N2O2/c1-2-3-8-15-18(22)20-16-11-6-4-9-13(16)14-10-5-7-12-17(14)21(20)19(15)23/h4-7,9-12,15H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,11,22,23,19,20,6,17,18,15,16,12,13,5,9,10,7,8,3,4,1,2/E:(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s3;s4;s6;s9;s10s12;s11;s9;s10;s12;s13;s15;s16;s14;s17s19;s18s20;s5;s6;s6;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.849252 0.000000 2.376205 3.562590 0.000000 3.562538 2.376221 1.452900 0.000000 2.495141 2.495053 2.364721 2.364651 0.000000 3.130498 3.129343 3.552926 3.552721 1.554606 0.000000 1.261461 3.649944 1.408811 2.345061 1.523956 2.573813 0.000000 3.649961 1.261508 2.345013 1.408632 1.523995 2.573232 2.419096 0.000000 3.046177 4.837052 1.426386 2.502895 3.768748 4.873573 2.561151 3.688009 0.000000 4.837141 3.045740 2.503080 1.426345 3.768558 4.872386 3.688170 2.560680 2.911715 0.000000 3.644877 3.655115 3.749990 3.753231 2.600430 1.543748 3.120443 3.126456 4.858505 4.861755 0.000000 4.455261 5.199631 2.462918 2.866934 4.771130 5.903022 3.815141 4.259008 1.428575 2.521503 5.754897 0.000000 5.200075 4.454833 2.867294 2.462857 4.771155 5.902473 4.259477 3.814756 2.521739 1.428517 5.756059 1.482916 0.000000 4.847202 4.849509 5.274976 5.275877 3.968636 2.562924 4.548140 4.549430 6.322610 6.322156 1.545534 7.218083 7.217589 0.000000 2.895364 6.021321 2.459154 3.794550 4.489154 5.445203 3.021390 4.799239 1.418562 4.330093 5.433263 2.479684 3.830611 6.771367 0.000000 6.021159 2.894424 3.794622 2.459054 4.488587 5.442596 4.799125 3.020620 4.330098 1.418571 5.438240 3.830481 2.479688 6.769685 5.748295 0.000000 5.401385 6.613078 3.740884 4.284400 6.097814 7.191920 4.991723 5.672550 2.434336 3.830120 6.960521 1.417849 2.542371 8.365280 2.818588 5.020767 0.000000 6.613546 5.400720 4.284764 3.740806 6.097732 7.190605 5.672998 4.991204 3.830439 2.434264 6.961737 2.542583 1.417857 8.363560 5.020983 2.818573 3.003463 0.000000 4.236680 7.266063 3.745196 4.946408 5.884876 6.827802 4.429615 6.083051 2.443535 5.186132 6.702384 2.852409 4.335159 7.989483 1.409337 6.580068 2.436644 5.246230 0.000000 7.266021 4.235593 4.946557 3.745070 5.884304 6.824860 6.083031 4.428799 5.186264 2.443501 6.706730 4.335194 2.852450 7.986853 6.580163 1.409285 5.246168 2.436695 7.186786 0.000000 5.800529 5.811360 5.999146 6.002621 5.172414 3.944883 5.520871 5.526571 6.825612 6.829291 2.572274 7.561467 7.562740 1.543613 7.243939 7.249802 8.575481 8.576663 8.301965 8.307263 0.000000 5.330149 7.525148 4.249579 5.149113 6.575138 7.599378 5.252122 6.454417 2.823202 4.991603 7.380680 2.470213 3.838285 8.717416 2.448073 6.280819 1.408484 4.411900 1.412106 6.619896 8.918882 0.000000 7.525368 5.329195 5.149364 4.249444 6.574774 7.597025 6.454626 5.251398 4.991838 2.823108 7.383334 3.838428 2.470215 8.714790 6.280985 2.448004 4.411915 1.408500 6.619945 1.412115 8.921949 5.820307 0.000000 2.857231 2.856880 3.061381 3.061115 1.107866 2.169343 2.148342 2.148251 4.401395 4.401583 3.528756 5.416305 5.416607 4.730822 5.028608 5.028881 6.716483 6.717081 6.413941 6.414425 6.064694 7.151349 7.151974 0.000000 2.916330 4.139332 4.061038 4.367836 2.162204 1.106592 2.815446 3.497471 5.282393 5.751339 2.183640 6.470469 6.670970 2.805984 5.589283 6.438115 7.676971 8.016659 6.963642 7.826363 4.243267 7.901656 8.530354 2.449131 0.000000 4.143070 2.906394 4.364194 4.053982 2.161696 1.106633 3.497704 2.808162 5.748321 5.272709 2.183782 6.665327 6.461940 2.803718 6.438457 5.576722 8.011968 7.666706 7.826558 6.950227 4.242786 8.528215 7.889263 2.453180 1.788662 0.000000 3.083590 4.275680 3.346767 3.719057 2.845357 2.184433 2.776386 3.476320 4.226132 4.807749 1.109081 5.202491 5.453339 2.176145 4.611665 5.624261 6.284477 6.700613 5.815655 6.838923 2.796338 6.558357 7.313723 3.837977 2.533140 3.100343 0.000000 4.257207 3.099128 3.703263 3.341220 2.842860 2.184703 3.461408 2.780554 4.789506 4.220263 1.109155 5.437089 5.191044 2.176181 5.604013 4.612130 6.683356 6.273805 6.818296 5.814683 2.797658 7.294338 6.552174 3.839283 3.100427 2.535651 1.783030 0.000000 4.718667 5.553522 5.637898 5.861568 4.244186 2.784556 4.695092 5.130577 6.653741 7.028693 2.178025 7.700373 7.867947 1.109066 6.899965 7.597764 8.798664 9.093194 8.119485 8.863455 2.181705 8.996055 9.547259 4.864873 2.569925 3.124212 2.527117 3.090483 0.000000 5.554518 4.712022 5.855700 5.630310 4.243317 2.785904 5.128767 4.689367 7.023369 6.641919 2.178051 7.859653 7.688656 1.109027 7.596305 6.884872 9.086109 8.783977 8.862088 8.102022 2.181879 9.543232 8.978849 4.867082 3.129976 2.568868 3.090440 2.526204 1.776158 0.000000 2.131598 6.117927 2.674895 4.124062 4.205853 5.021846 2.682449 4.857997 2.172701 4.946405 5.129836 3.459977 4.693478 6.373192 1.090498 6.338109 3.908997 5.970732 2.181798 7.314246 6.959510 3.441899 7.163670 4.662034 4.964783 6.060495 4.285967 5.511520 6.339791 7.221696 0.000000 6.117342 2.130355 4.123844 2.674644 4.204899 5.018474 4.857469 2.681458 4.946170 2.172618 5.136241 4.693171 3.459891 6.371357 6.337895 1.090468 5.970383 3.908951 7.313976 2.181789 6.967126 7.163361 3.441855 4.661995 6.057422 4.951192 5.531661 4.292411 7.220158 6.324732 6.781335 0.000000 6.449281 7.153180 4.632397 4.932345 6.945926 8.047598 5.952591 6.340950 3.431274 4.186408 7.762450 2.176150 2.768633 9.155511 3.911903 5.163484 1.093466 2.670375 3.419736 5.088918 9.283499 2.157176 4.019410 7.567619 8.610277 8.805473 7.140198 7.368564 9.666749 9.835234 5.002362 6.198606 0.000000 7.153944 6.448690 4.932860 4.632390 6.946039 8.046624 6.341637 5.952184 4.186933 3.431234 7.762508 2.769096 2.176218 9.153631 5.163911 3.911868 2.670673 1.093448 5.089198 3.419723 9.283003 4.019629 2.157117 7.568432 8.811490 8.600681 7.384255 7.126906 9.843727 9.652161 6.199122 5.002296 1.976403 0.000000 4.633318 8.181037 4.621614 5.914416 6.589635 7.440153 5.081276 6.963983 3.432076 6.251263 7.326856 3.947327 5.430010 8.517413 2.165203 7.653936 3.433466 6.320543 1.094945 8.281386 8.812223 2.182090 7.702750 7.063575 7.432480 8.480597 6.376316 7.564963 8.524713 9.443001 2.504911 8.357845 4.327507 6.104032 0.000000 8.180909 4.632174 5.914551 4.621527 6.588973 7.436630 6.963885 5.080461 6.251388 3.432083 7.332036 5.430045 3.947369 8.514185 7.654030 2.165213 6.320485 3.433494 8.281387 1.094945 8.818720 7.702702 2.182072 7.064158 8.478680 7.418005 7.586211 6.378716 9.442137 8.505810 8.358119 2.505027 6.103759 4.327445 9.375882 0.000000 6.239645 5.518134 6.011312 5.796406 5.338384 4.272889 5.760208 5.380333 6.815911 6.429406 2.839973 7.361178 7.181436 2.198075 7.409210 6.691458 8.388300 8.065387 8.430037 7.641560 1.106320 8.881994 8.283119 6.288760 4.811259 4.467058 3.162391 2.612132 3.108186 2.546866 7.280554 6.408823 8.992050 8.794162 9.043201 8.077574 0.000000 5.502222 6.254178 5.795500 6.020022 5.337184 4.270643 5.373165 5.768966 6.429334 6.827804 2.838230 7.186989 7.371332 2.197830 6.686446 7.424505 8.071328 8.400177 7.638167 8.446535 1.106327 8.284968 8.896837 6.285378 4.464148 4.808859 2.608801 3.162017 2.547449 3.108159 6.398962 7.296522 8.803469 9.002334 8.071216 9.061298 1.786288 0.000000 6.712713 6.720377 7.071877 7.074385 6.105613 4.759814 6.514454 6.518430 7.906897 7.908946 3.535502 8.661525 8.662051 2.202294 8.268690 8.271563 9.656563 9.656399 9.311641 9.313693 1.105368 9.962164 9.962756 6.922611 4.929024 4.928249 3.811409 3.813173 2.528015 2.529357 7.927358 7.931327 10.362884 10.361520 9.767378 9.769915 1.786949 1.786990 0.000000 6.337121 8.588802 5.344229 6.215345 7.667224 8.674154 6.328160 7.537199 3.917846 5.960940 8.411035 3.455789 4.713995 9.709299 3.442032 7.189965 2.172994 5.053985 2.182442 7.388121 9.830117 1.094671 6.445686 8.231865 8.952845 9.613446 7.554751 8.320174 9.973656 10.562352 4.351755 8.120726 2.478344 4.454627 2.523664 8.447824 9.785265 9.140115 10.853465 0.000000 8.589081 6.336122 6.215630 5.344111 7.666863 8.671560 7.537448 6.327433 5.961228 3.917768 8.413486 4.714209 3.455801 9.706082 7.190181 3.441977 5.054088 2.173006 7.388225 2.182455 9.832873 6.445753 1.094687 8.232647 9.615406 8.939897 8.339624 7.548486 10.565997 9.955126 8.121070 4.351746 4.454523 2.478244 8.447928 2.523627 9.137620 9.800626 10.853526 6.932449 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H18N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.481612"
                                 y3="2.42256"
                                 z3="-1.316581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.476398"
                                 y3="-2.426689"
                                 z3="-1.318339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.057507"
                                 y3="0.725832"
                                 z3="-0.685255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.059206"
                                 y3="-0.727066"
                                 z3="-0.686177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.011387"
                                 y3="-0.002591"
                                 z3="-1.568988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.413009"
                                 y3="-0.005042"
                                 z3="-0.896494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.162971"
                                 y3="1.207781"
                                 z3="-1.197999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.160219"
                                 y3="-1.211314"
                                 z3="-1.198769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.184633"
                                 y3="1.456072"
                                 z3="-0.204722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.186563"
                                 y3="-1.455642"
                                 z3="-0.203781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.372605"
                                 y3="0.002894"
                                 z3="0.646705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.322852"
                                 y3="0.742467"
                                 z3="0.281132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.32361"
                                 y3="-0.740448"
                                 z3="0.282306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.788634"
                                 y3="-0.004253"
                                 z3="1.265967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.158353"
                                 y3="2.87434"
                                 z3="-0.216757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.16142"
                                 y3="-2.873953"
                                 z3="-0.214002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.423451"
                                 y3="1.503498"
                                 z3="0.74997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.42414"
                                 y3="-1.499963"
                                 z3="0.753782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.272959"
                                 y3="3.594347"
                                 z3="0.258084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.275993"
                                 y3="-3.592436"
                                 z3="0.263068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.765253"
                                 y3="0.005873"
                                 z3="2.809369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.409927"
                                 y3="2.911902"
                                 z3="0.743486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.411752"
                                 y3="-2.908401"
                                 z3="0.749089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.15937"
                                 y3="-0.002514"
                                 z3="-2.666926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9591"
                                 y3="0.884984"
                                 z3="-1.262804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.950928"
                                 y3="-0.903638"
                                 z3="-1.253991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.826876"
                                 y3="0.900209"
                                 z3="1.003169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.813875"
                                 y3="-0.88275"
                                 z3="1.012327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.351661"
                                 y3="0.877208"
                                 z3="0.89711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.337884"
                                 y3="-0.898861"
                                 z3="0.908279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.274627"
                                 y3="3.390323"
                                 z3="-0.593554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.278469"
                                 y3="-3.39101"
                                 z3="-0.591056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.311643"
                                 y3="0.990516"
                                 z3="1.128959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.31125"
                                 y3="-0.985881"
                                 z3="1.133762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.245526"
                                 y3="4.688875"
                                 z3="0.245436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.249476"
                                 y3="-4.687004"
                                 z3="0.251969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.235131"
                                 y3="-0.881376"
                                 z3="3.203961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.24624"
                                 y3="0.904837"
                                 z3="3.192056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.788117"
                                 y3="0.002269"
                                 z3="3.228386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.27705"
                                 y3="3.468566"
                                 z3="1.112983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.278775"
                                 y3="-3.463878"
                                 z3="1.12065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C19H18N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2154999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N2O2/c1-2-3-8-15-18(22)20-16-11-6-4-9-13(16)14-10-5-7-12-17(14)21(20)19(15)23/h4-7,9-12,15H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,11,22,23,19,20,6,17,18,15,16,12,13,5,9,10,7,8,3,4,1,2/E:(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s3;s4;s6;s9;s10s12;s11;s9;s10;s12;s13;s15;s16;s14;s17s19;s18s20;s5;s6;s6;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3342974 0.2051734 0.1537666</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= 15225 NPrTT= 78352 LenC2= 13370 LenP2D= 42416.</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= 266 RedAO= T EigKep= 4.59D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 256 256 256 256 257 MxSgAt= 41 MxSgA2= 41.</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">-992.926653121028</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.606556363091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.320096757936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.873080153074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.266523789983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477180111028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.604099957954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.477731248793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000551137765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.490540570216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012809321423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491270845182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000730274966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491403595006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132749823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491418987455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015392449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491420772489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001785034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491501236810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080464322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491505125035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003888224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491501707940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003417095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491506036531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004328591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491506179834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491506182726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491506182854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491506182938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491506182947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-993.491506183</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.885949684617e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.032461561186e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.190003813600e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234532 IEndB=      234532 NGot=   402653184 MDV=   402506315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506315 LenY=   402435118</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652504 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 7.92D+02 1.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.09D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 7.28D-01 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.52D-04 1.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 8.01D-08 2.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.59D-11 4.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.94D-15 5.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 600 with 126 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 233.36 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">275.171 -0.020 285.762 -46.897 -0.039 139.142</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">515.956 -0.008 610.665 -139.290 -0.112 237.755</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">PT6595.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 23:10:45 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.76069 -18.76069 -14.10480 -14.10478 -10.02354 -10.02351 -9.97674 -9.97670 -9.94118 -9.94103 -9.93890 -9.92146 -9.92145 -9.91933 -9.91931 -9.91747 -9.91746 -9.91492 -9.91488 -9.91054 -9.89387 -9.89178 -9.88035 -1.00945 -0.96695 -0.94450 -0.83404 -0.81755 -0.77093 -0.76297 -0.72787 -0.71809 -0.69364 -0.67953 -0.67004 -0.65166 -0.61350 -0.60119 -0.57913 -0.56474 -0.54433 -0.54424 -0.52658 -0.51713 -0.50431 -0.47107 -0.46691 -0.46235 -0.43362 -0.43205 -0.41803 -0.41780 -0.40792 -0.40391 -0.39598 -0.38936 -0.38440 -0.38289 -0.37810 -0.37415 -0.36777 -0.35531 -0.34881 -0.34283 -0.33891 -0.33302 -0.32707 -0.31849 -0.31821 -0.30779 -0.30547 -0.29043 -0.28253 -0.28039 -0.27272 -0.27024 -0.23877 -0.23514 -0.22350 -0.21639 -0.18142</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.08880 -0.07182 -0.05856 -0.03792 -0.01937 0.00046 0.01607 0.07184 0.07331 0.08167 0.08391 0.09013 0.10038 0.11479 0.11548 0.11738 0.12421 0.12726 0.12884 0.13097 0.13528 0.14268 0.15317 0.15463 0.16219 0.16379 0.17240 0.17696 0.18427 0.18725 0.18809 0.19080 0.19553 0.20102 0.20595 0.21167 0.21460 0.22296 0.23121 0.23310 0.23563 0.23825 0.24504 0.25529 0.25555 0.26610 0.27205 0.27324 0.27667 0.28328 0.28533 0.29478 0.29516 0.30804 0.31024 0.31137 0.32066 0.32314 0.33096 0.33210 0.34375 0.34835 0.35311 0.35669 0.35769 0.36180 0.36681 0.36838 0.37363 0.37982 0.38500 0.39298 0.39354 0.40151 0.40408 0.40937 0.41495 0.42507 0.43416 0.43764 0.44056 0.44819 0.45123 0.46271 0.47585 0.47674 0.48099 0.48724 0.49665 0.50337 0.51391 0.51572 0.53927 0.54878 0.56014 0.57180 0.58771 0.58844 0.59838 0.60823 0.61037 0.62136 0.62430 0.63528 0.64874 0.67530 0.69498 0.70117 0.71122 0.74907 0.76521 0.78428 0.79889 0.80212 0.82002 0.82306 0.84399 0.85591 0.87074 0.89020 0.91645 0.91962 0.92932 0.95236 0.95388 0.96770 0.97199 0.97818 0.99231 0.99642 1.00356 1.01105 1.02165 1.03153 1.03485 1.04723 1.06344 1.08502 1.10812 1.12226 1.13417 1.15111 1.17710 1.18310 1.18815 1.20045 1.22108 1.23531 1.23802 1.26818 1.33097 1.34313 1.37354 1.39405 1.41346 1.45051 1.47749 1.48078 1.51018 1.53644 1.72192 1.76700 22.25600 22.41160 22.43932 22.48519 22.52359 22.54847 22.56137 22.58410 22.61294 22.61611 22.64141 22.65707 22.66638 22.67464 22.67511 22.67790 22.74120 22.76356 22.78764 31.46938 31.50785 41.54710 41.56942</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.226646 -0.226659 -0.224818 -0.224896 -0.367831 -0.387344 0.122167 0.121785 0.309401 0.309514 -0.354192 0.234784 0.234746 -0.350936 -0.366218 -0.366190 -0.362636 -0.362643 -0.239136 -0.239253 -0.696643 -0.269799 -0.269744 0.289998 0.229392 0.229651 0.207650 0.207064 0.197419 0.197563 0.311309 0.311391 0.222991 0.223002 0.234963 0.234969 0.211984 0.211989 0.217548 0.232161 0.232146</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.226646 -0.226659 -0.224818 -0.224896 -0.077833 0.071698 0.122167 0.121785 0.309401 0.309514 0.060522 0.234784 0.234746 0.044046 -0.054909 -0.054799 -0.139645 -0.139641 -0.004173 -0.004285 -0.055122 -0.037638 -0.037598</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">-9.00862437e-01 1.04190716e-03 5.69606353e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.75171108e+02 -2.00549119e-02 2.85761952e+02 -4.68967490e+01 -3.94789665e-02 1.39141910e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.4586 -1.7401 -0.6912 0.0004 0.0008 0.0009 17.8810 24.2607 49.9504</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">17.8046 24.2546 49.9180 58.6503 71.6907 110.3853 111.8181 115.5139 121.7932 190.3704 198.5011 234.9074 246.6895 256.8822 271.7005 276.9283 332.2324 339.3149 344.9892 374.9603 403.9005 424.8698 436.9061 463.5015 472.5236 480.5330 534.3811 562.6333 574.1903 592.8743 612.4380 632.8628 655.4331 695.7820 727.6614 731.5590 735.6823 742.9141 768.8507 785.0056 786.5758 794.5584 858.3597 868.4002 881.1853 886.8231 907.3455 912.2612 957.0419 964.2759 978.9340 988.3377 993.9858 998.5038 999.8769 1048.7544 1054.5121 1060.7412 1084.0542 1101.5809 1102.0468 1102.2261 1126.4409 1136.0826 1169.0637 1181.6022 1188.2025 1193.9385 1207.1690 1226.6088 1241.0217 1267.4882 1282.5126 1288.0289 1291.9265 1305.1895 1312.7781 1316.9901 1338.3377 1340.1919 1362.6466 1375.1561 1385.1787 1390.2814 1437.8855 1447.7184 1451.2528 1467.5470 1476.2588 1478.9887 1482.7596 1487.5601 1507.2433 1579.5936 1597.5272 1605.2087 1608.0592 1619.2515 1651.5704 2962.5300 2971.0832 2973.3693 2995.1127 3003.5649 3009.3840 3029.0995 3062.8828 3071.1297 3072.8823 3138.1468 3139.9064 3152.0464 3157.5300 3169.6901 3174.2842 3197.2849 3197.4866</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.9184 4.7410 3.4097 1.7692 4.3085 2.9130 5.2181 6.1734 3.5485 2.4227 3.8712 1.2498 4.8451 3.9189 4.8699 5.8091 11.0228 7.4266 7.9928 3.0828 6.7351 3.4139 5.4116 6.1401 3.9099 4.2526 3.8985 3.7097 9.3070 4.8645 7.0728 7.4117 6.2844 2.4906 4.1962 6.0198 1.1816 1.9679 1.2602 1.8949 5.6805 1.4112 8.2904 3.8376 1.5515 1.3330 1.9743 1.6437 1.3872 1.3607 2.0777 3.6343 7.2654 1.3182 1.3091 3.2030 2.0486 2.4569 2.9072 2.1762 1.9663 2.4096 3.6235 1.5295 1.7479 1.1327 1.0816 1.5309 1.4664 3.7517 1.4933 2.1016 1.4123 1.8983 1.1698 1.1231 1.9101 3.9167 1.4383 3.2041 1.5595 9.3782 7.0245 1.2153 2.5554 2.5818 1.0874 1.0691 1.0692 1.0418 2.5533 1.0806 2.9511 6.7236 7.6351 5.6294 6.7103 11.2032 11.0343 1.0581 1.0595 1.0362 1.0625 1.0992 1.0782 1.1034 1.1040 1.1013 1.0993 1.0858 1.0861 1.0919 1.0913 1.0991 1.0961 1.0954 1.0954</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0009 0.0016 0.0050 0.0036 0.0130 0.0209 0.0384 0.0485 0.0310 0.0517 0.0899 0.0406 0.1737 0.1524 0.2118 0.2625 0.7168 0.5038 0.5605 0.2554 0.6474 0.3631 0.6086 0.7772 0.5144 0.5786 0.6559 0.6919 1.8079 1.0074 1.5630 1.7490 1.5906 0.7104 1.3091 1.8982 0.3768 0.6399 0.4389 0.6880 2.0707 0.5249 3.5989 1.7051 0.7098 0.6177 0.9577 0.8060 0.7486 0.7454 1.1731 2.0916 4.2293 0.7744 0.7711 2.0756 1.3422 1.6288 2.0129 1.5559 1.4070 1.7248 2.7089 1.1631 1.4075 0.9318 0.8997 1.2857 1.2590 3.3258 1.3550 1.9892 1.3687 1.8555 1.1504 1.1272 1.9395 4.0025 1.5179 3.3907 1.7061 10.4490 7.9410 1.3840 3.1129 3.1881 1.3494 1.3566 1.3728 1.3427 3.3074 1.4088 3.9501 9.8842 11.4805 8.5463 10.2234 17.3070 17.7333 5.4713 5.5105 5.3977 5.6155 5.8426 5.7533 5.9652 6.1024 6.1201 6.1157 6.3002 6.3089 6.3916 6.4105 6.5059 6.5070 6.5975 6.5983</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.0312 1.1061 0.0029 0.0298 1.0927 0.0474 1.6422 5.5800 0.0765 0.0402 2.7705 0.2827 1.3754 2.7444 0.0142 1.1374 7.9557 0.1782 1.2156 1.5366 0.5445 6.3038 3.2790 8.9837 0.8598 0.8875 2.9599 0.0810 22.4289 0.3434 4.2823 0.5309 0.2968 2.4858 7.9797 0.5042 6.9996 0.0867 175.5876 0.0081 5.2478 0.1664 2.0177 0.1202 0.0166 3.7280 11.2929 1.2169 0.0121 8.1052 0.3726 7.2966 3.3936 0.0074 4.8787 0.4654 14.3393 5.3076 5.9471 1.8321 0.9342 8.6278 16.4824 0.1136 3.5415 8.5326 0.8949 13.8300 1.4833 184.2500 0.5614 25.2866 34.8922 14.9739 3.8530 0.0016 0.2069 291.2947 13.0092 17.5464 2.2251 0.2065 6.9962 10.1281 135.8751 2.9846 15.6235 0.2597 4.1563 13.0422 72.0734 15.6095 27.4903 2.4612 2.8006 43.8148 16.8839 249.7735 260.0382 2.0272 52.4106 33.0707 45.5755 0.2442 8.6582 15.0397 3.4841 82.7212 56.3684 0.7732 3.3468 26.5458 0.4443 17.0970 30.5226 8.5793 12.4082</array>
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-993.164779</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-993.145138</scalar>
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-993.214437</scalar>
                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.251</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.502</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.262</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.940</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.751</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.725</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.611</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.429</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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               <property dictRef="cc:forces">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7091</scalar>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.196E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.26E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3267277</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3463686</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H18N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9363542 0.0327021 0.5081111</array>
                  <array dataType="xsd:double"
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