<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189144</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.44664"
                        y3="2.5017"
                        z3="1.54603"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.47494"
                        y3="-3.02176"
                        z3="-0.22683"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.86165"
                        y3="-1.43517"
                        z3="-0.04946"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.81174"
                        y3="0.97747"
                        z3="0.20366"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.45768"
                        y3="-0.09175"
                        z3="0.11124"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.30546"
                        y3="-2.37146"
                        z3="-0.17877"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.48925"
                        y3="-1.44807"
                        z3="-0.0851"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.02359"
                        y3="-0.07315"
                        z3="0.08913"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.77793"
                        y3="0.56819"
                        z3="0.23611"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.37663"
                        y3="0.90246"
                        z3="0.24765"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.19148"
                        y3="-0.72717"
                        z3="0.08189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.23083"
                        y3="-1.83686"
                        z3="-0.07689"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.76844"
                        y3="1.71162"
                        z3="0.39458"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.82696"
                        y3="-1.69429"
                        z3="-0.13568"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.8092"
                        y3="2.61271"
                        z3="-0.85305"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.72685"
                        y3="-0.57853"
                        z3="-0.01433"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.18997"
                        y3="0.73243"
                        z3="0.15275"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.62203"
                        y3="-1.14881"
                        z3="0.06732"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.52145"
                        y3="1.93775"
                        z3="-2.01777"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.14303"
                        y3="-0.74025"
                        z3="-0.05551"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.07072"
                        y3="1.85301"
                        z3="0.27525"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.97047"
                        y3="0.35141"
                        z3="0.06427"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.42962"
                        y3="1.65825"
                        z3="0.23101"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.25026"
                        y3="-2.91807"
                        z3="-1.14692"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.27666"
                        y3="-3.13134"
                        z3="0.63445"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.05779"
                        y3="1.93666"
                        z3="0.36416"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.7903"
                        y3="1.34918"
                        z3="0.66549"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.23274"
                        y3="-2.69692"
                        z3="-0.26333"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.32539"
                        y3="3.55737"
                        z3="-0.58145"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.78515"
                        y3="2.9076"
                        z3="-1.1534"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.72528"
                        y3="-2.24188"
                        z3="-0.05804"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.17705"
                        y3="-0.68198"
                        z3="-0.75775"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.12791"
                        y3="-0.89209"
                        z3="1.00975"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.03235"
                        y3="0.99618"
                        z3="-2.29974"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.56785"
                        y3="1.71189"
                        z3="-1.78148"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.52143"
                        y3="2.58192"
                        z3="-2.90567"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.55394"
                        y3="-1.74149"
                        z3="-0.1829"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.63316"
                        y3="2.84527"
                        z3="0.40272"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.52904"
                        y3="2.84025"
                        z3="1.51119"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.0538"
                        y3="0.23379"
                        z3="0.03373"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.11479"
                        y3="2.50151"
                        z3="0.32319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18 N 2 O 2"/>
               <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/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,22,23,20,21,14,10,6,11,16,7,9,17,5,13,8,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,23.1/rA:41OO1NN2C3CC3C3C3C3C3C3CC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s5s7;;s5s9;s9;s2s3s11;s1s9;s7;s13;s14;s4s16;s11;s15;s16;s17;s20;s21s22;s6;s6;s10;s13;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s1;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-32141.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=000189144.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000189144</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 1 2 3 3 3 4 4 5 5 6 6 6 7 7 9 9 9 10 11 11 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">13 39 12 5 6 12 8 17 8 10 7 24 25 8 14 10 11 13 26 12 18 15 27 16 28 19 29 30 17 20 21 31 32 33 34 35 36 22 37 23 38 23 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.433 0.9787 1.219 1.412 1.5018 1.4271 1.3184 1.4008 1.4816 1.3607 1.5043 1.1132 1.1134 1.4621 1.3611 1.4407 1.3685 1.5211 1.0885 1.4763 1.4915 1.5395 1.1176 1.4386 1.0891 1.523 1.1102 1.1072 1.4265 1.426 1.4305 1.1051 1.0985 1.1 1.0979 1.0963 1.097 1.375 1.0898 1.3735 1.0919 1.4241 1.0901 1.0904</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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">13 5 5 6 8 3 3 8 3 3 3 7 7 24 6 6 8 4 4 5 10 10 11 5 5 9 9 9 12 2 2 3 1 1 1 9 9 15 7 7 16 13 13 13 19 19 29 14 14 17 4 4 16 11 11 11 31 31 32 15 15 15 34 34 35 16 16 22 17 17 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">39 6 12 12 17 8 10 10 7 24 25 24 25 25 8 14 14 5 7 7 11 13 13 9 26 26 12 18 18 3 11 11 9 15 27 15 27 27 16 28 28 19 29 30 29 30 30 17 20 20 16 21 21 31 32 33 32 33 33 34 35 36 35 36 36 22 37 37 23 38 38 23 40 40 22 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">111.8792 112.3714 122.9872 124.6408 116.4642 107.2349 120.8873 131.8777 102.9157 110.0283 110.0297 113.2411 113.193 107.3878 109.5141 131.3057 119.1802 127.3308 124.7058 107.9633 120.9623 117.2671 121.7699 119.1146 120.4718 120.4136 121.8012 123.9558 114.2418 117.9084 127.8458 114.2456 110.6055 109.536 100.9151 111.8883 112.1414 111.2258 118.1225 122.4828 119.3947 111.8852 108.1845 110.5632 110.2883 110.0677 105.6502 119.1597 122.0634 118.7769 122.3675 117.751 119.8815 111.738 111.8275 111.5163 106.7346 106.5627 108.1768 111.6028 111.8929 111.0243 107.6921 107.2012 107.1853 120.3364 118.8198 120.8438 119.6898 118.3672 121.943 120.6763 120.6582 118.6655 120.6391 120.6167 118.7442</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">39 39 39 6 6 12 12 5 5 5 12 12 12 5 5 6 6 17 17 8 8 3 3 10 10 3 3 8 8 3 3 24 24 25 25 6 6 14 14 6 6 8 8 11 11 13 13 10 10 13 13 10 10 10 11 11 11 9 9 18 18 9 9 9 12 12 12 1 1 1 9 9 9 27 27 27 7 7 28 28 13 13 13 29 29 29 30 30 30 14 14 20 20 14 14 17 17 4 4 16 16 16 16 37 37 17 17 38 38 20 20 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">13 13 13 5 5 5 5 6 6 6 6 6 6 12 12 12 12 8 8 17 17 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">9 15 27 8 10 8 10 7 24 25 7 24 25 2 11 2 11 5 7 16 21 4 7 4 7 9 26 9 26 8 14 8 14 8 14 4 5 4 5 16 28 16 28 5 26 5 26 12 18 12 18 1 15 27 1 15 27 2 3 2 3 31 32 33 31 32 33 19 29 30 19 29 30 19 29 30 17 20 17 20 34 35 36 34 35 36 34 35 36 4 21 4 21 22 37 22 37 23 38 23 38 23 40 23 40 22 41 22 41 21 41 21 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">56.0283 -67.7525 174.8822 0.2693 -179.8576 179.9988 -0.1281 -0.231 -121.1948 120.6772 -179.9552 59.0809 -59.047 179.6649 -0.1971 -0.6392 179.4988 179.9318 -0.0545 0.0288 -179.9564 179.8182 -0.1936 -0.0356 179.9526 0.4415 -179.5703 -179.7212 0.2669 0.1007 -179.9099 118.844 -61.1666 -118.6203 61.3691 -179.9603 0.0511 0.0488 -179.9397 179.9981 -0.0147 -0.0134 179.9738 -0.4276 179.5843 179.8772 -0.111 0.0921 179.663 179.7735 -0.6557 -51.8446 70.5715 -163.6459 128.4628 -109.1211 16.6615 -179.6369 0.2087 0.7535 -179.4009 -179.362 61.0592 -60.214 0.238 -119.3408 119.386 -163.663 -41.9767 73.2687 73.3126 -165.0011 -49.7556 -52.9704 68.7159 -176.0386 -0.0092 179.9828 -179.9968 -0.0048 -59.1149 61.6418 -178.6497 -179.5831 -58.8265 60.8821 64.2336 -175.0098 -55.3012 0.0024 179.9873 -179.9899 -0.005 -179.9885 -0.0055 0.0035 179.9866 179.9873 0.0175 0.0017 -179.9682 0.0013 179.9862 -179.9814 0.0035 0.0032 -179.9801 179.9719 -0.0114 -0.0047 179.9789 -179.99 -0.0064</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">244</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= 12876 LenP2D= 40786.</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= 5.56D-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 10 out of a maximum of 244</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">0.00048 0.00254 0.00459 0.00695 0.00770 0.00869 0.01018 0.01290 0.01378 0.01450 0.01527 0.01612 0.01646 0.01675 0.01707 0.01727 0.01801 0.01944 0.01954 0.02064 0.02083 0.02098 0.02137 0.02165 0.02232 0.02238 0.02281 0.03527 0.04308 0.04588 0.04855 0.04985 0.05062 0.05526 0.05606 0.07023 0.07181 0.07453 0.08219 0.08407 0.08523 0.09137 0.12168 0.13166 0.15430 0.15977 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16018 0.16053 0.16110 0.16436 0.16672 0.19373 0.21537 0.22006 0.22622 0.23436 0.23496 0.23898 0.24356 0.24533 0.24702 0.24997 0.25003 0.25016 0.25199 0.25360 0.27067 0.27868 0.30088 0.30573 0.30740 0.31516 0.32119 0.32262 0.32347 0.32591 0.32896 0.33144 0.33278 0.33505 0.33681 0.33847 0.33929 0.34036 0.34077 0.34186 0.34590 0.34750 0.34786 0.34817 0.34890 0.34982 0.35408 0.36975 0.37948 0.38242 0.39070 0.39446 0.40386 0.41040 0.41689 0.43783 0.46650 0.48244 0.49930 0.50736 0.51024 0.51831 0.55270 0.61485 0.99983</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.34744071D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190055 0.00000206 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000130 0.00000057 0.00000057</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="234">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="234">2.80891 1.87523 2.41290 2.63624 2.81044 2.67652 2.53683 2.63014 2.77502 2.61312 2.86210 2.08947 2.08952 2.73277 2.62032 2.72153 2.65446 2.89181 2.06543 2.78792 2.86258 2.92129 2.08065 2.71945 2.07155 2.91924 2.09065 2.09545 2.75166 2.70443 2.70416 2.08210 2.09089 2.08950 2.08847 2.09086 2.08754 2.64127 2.07264 2.64026 2.06764 2.70550 2.06983 2.06995 1.89712 1.97428 2.17799 2.13090 2.02273 1.87326 2.09710 2.31282 1.78113 1.91626 1.91599 1.99165 1.99069 1.86655 1.90937 2.29956 2.07426 2.20353 2.19292 1.88673 2.10726 2.05158 2.12380 2.07738 2.06696 2.13873 2.10968 2.16152 2.01193 2.08622 2.20006 1.99691 1.92022 1.93418 1.79258 1.98852 1.92057 1.89756 2.06360 2.13127 2.08832 1.97298 1.86878 1.92035 1.92255 1.91230 1.86335 2.07105 2.13674 2.07540 2.14181 2.06125 2.08012 1.90236 1.95485 1.94762 1.88605 1.89433 1.87674 1.94553 1.93857 1.93334 1.88282 1.88214 1.87883 2.10556 2.07649 2.10114 2.10275 2.05149 2.12894 2.10047 2.09656 2.08615 2.10207 2.09587 2.08524 1.02001 -1.19491 3.06436 0.00234 3.14082 -3.13545 0.00303 -0.00213 -2.12074 2.11523 3.13577 1.01717 -1.03005 3.13608 -0.00801 -0.00138 3.13771 3.14095 0.00061 -0.00063 3.14124 3.14115 -0.00151 0.00321 -3.13945 0.00418 -3.12190 -3.14144 0.01566 0.00110 -3.14158 2.06678 -1.07590 -2.06380 1.07671 3.14072 0.00019 0.00005 -3.14048 -3.14112 0.00044 -0.00070 3.14086 -0.00574 3.11967 3.10086 -0.05691 0.00036 3.13082 -3.10478 0.02568 -1.19427 0.98988 3.12602 1.91198 -2.18705 -0.05091 -3.13816 0.00613 0.01366 -3.12524 -3.09820 1.09887 -1.00629 0.03283 -2.05329 2.12473 -2.98587 -0.86550 1.15319 1.12061 -3.04220 -1.02352 -1.02812 1.09225 3.11094 0.00066 -3.14110 -3.14090 0.00053 -1.08153 1.01872 3.10580 3.11189 -1.07104 1.01604 1.06706 -3.11587 -1.02879 0.00001 3.14133 -3.14142 -0.00010 -3.14155 0.00000 -0.00013 3.14143 -3.14153 0.00008 0.00033 -3.14125 0.00013 3.14137 -3.14142 -0.00018 -0.00032 3.14157 3.14125 -0.00004 0.00009 3.14139 -3.14115 0.00015</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="234">2.80797 1.87517 2.41371 2.63602 2.81060 2.67611 2.53718 2.62994 2.77492 2.61350 2.86225 2.08945 2.08953 2.73251 2.62037 2.72112 2.65474 2.89181 2.06541 2.78722 2.86249 2.92204 2.08072 2.71921 2.07151 2.91906 2.09063 2.09539 2.75208 2.70427 2.70412 2.08204 2.09078 2.08945 2.08834 2.09078 2.08749 2.64127 2.07261 2.64022 2.06765 2.70528 2.06981 2.06992 1.89768 1.97432 2.17798 2.13088 2.02258 1.87322 2.09700 2.31296 1.78104 1.91621 1.91590 1.99179 1.99075 1.86657 1.90930 2.29963 2.07426 2.20326 2.19303 1.88689 2.10732 2.05232 2.12302 2.07729 2.06625 2.13954 2.10953 2.16122 2.01238 2.08586 2.20012 1.99721 1.92149 1.93350 1.79270 1.98822 1.92035 1.89740 2.06364 2.13112 2.08842 1.97358 1.86842 1.91955 1.92244 1.91303 1.86322 2.07101 2.13683 2.07534 2.14185 2.06141 2.07993 1.90223 1.95450 1.94743 1.88641 1.89464 1.87679 1.94552 1.93848 1.93323 1.88275 1.88235 1.87892 2.10567 2.07666 2.10086 2.10289 2.05157 2.12872 2.10046 2.09629 2.08644 2.10208 2.09559 2.08551 1.01614 -1.19883 3.06085 0.00206 3.14064 -3.13574 0.00284 -0.00196 -2.12065 2.11538 3.13596 1.01727 -1.02989 3.13620 -0.00804 -0.00128 3.13767 3.14089 0.00057 -0.00051 3.14141 3.14144 -0.00125 0.00338 -3.13930 0.00440 -3.12194 -3.14110 0.01575 0.00109 3.14150 2.06672 -1.07606 -2.06366 1.07674 3.14055 0.00003 -0.00004 -3.14055 -3.14087 0.00053 -0.00056 3.14084 -0.00577 3.11990 3.10161 -0.05591 0.00017 3.13092 -3.10581 0.02494 -1.19223 0.99180 3.12735 1.91482 -2.18434 -0.04878 -3.13810 0.00634 0.01346 -3.12528 -3.09833 1.09861 -1.00624 0.03297 -2.05328 2.12506 -2.98604 -0.86568 1.15225 1.11952 -3.04330 -1.02538 -1.02859 1.09177 3.10970 0.00060 -3.14125 -3.14080 0.00054 -1.08159 1.01851 3.10557 3.11197 -1.07112 1.01594 1.06692 -3.11617 -1.02910 -0.00006 3.14121 -3.14141 -0.00014 -3.14142 0.00009 -0.00008 3.14143 -3.14158 0.00008 0.00032 -3.14120 0.00013 3.14135 -3.14138 -0.00016 -0.00028 -3.14157 3.14124 -0.00005 0.00005 3.14134 -3.14117 0.00012</array>
                     </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">0.000668 0.000069 0.008967 0.001901</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.677204e-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 1 2 3 3 3 4 4 5 5 6 6 6 7 7 9 9 9 10 11 11 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">13 39 12 5 6 12 8 17 8 10 7 24 25 8 14 10 11 13 26 12 18 15 27 16 28 19 29 30 17 20 21 31 32 33 34 35 36 22 37 23 38 23 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4864 0.9923 1.2769 1.395 1.4872 1.4164 1.3424 1.3918 1.4685 1.3828 1.5146 1.1057 1.1057 1.4461 1.3866 1.4402 1.4047 1.5303 1.093 1.4753 1.5148 1.5459 1.101 1.4391 1.0962 1.5448 1.1063 1.1089 1.4561 1.4311 1.431 1.1018 1.1065 1.1057 1.1052 1.1064 1.1047 1.3977 1.0968 1.3972 1.0941 1.4317 1.0953 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0007|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">13 5 5 6 8 3 3 8 3 3 3 7 7 24 6 6 8 4 4 5 10 10 11 5 5 9 9 9 12 2 2 3 1 1 1 9 9 15 7 7 16 13 13 13 19 19 29 14 14 17 4 4 16 11 11 11 31 31 32 15 15 15 34 34 35 16 16 22 17 17 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">39 6 12 12 17 8 10 10 7 24 25 24 25 25 8 14 14 5 7 7 11 13 13 9 26 26 12 18 18 3 11 11 9 15 27 15 27 27 16 28 28 19 29 30 29 30 30 17 20 20 16 21 21 31 32 33 32 33 33 34 35 36 35 36 36 22 37 37 23 38 38 23 40 40 22 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">108.697 113.1182 124.7899 122.0916 115.8941 107.3298 120.1553 132.5146 102.0514 109.7937 109.7783 114.1134 114.0583 106.9456 109.3986 131.7552 118.8461 126.2529 125.6453 108.1018 120.7372 117.5466 121.6847 119.0253 118.4281 122.5403 120.876 123.8462 115.2751 119.5316 126.0539 114.4143 110.0208 110.8201 102.7075 113.9336 110.0406 108.7221 118.2355 122.1127 119.6518 113.0433 107.0734 110.0281 110.154 109.5669 106.7618 118.6624 122.4259 118.9117 122.7167 118.1012 119.1822 108.9971 112.0048 111.5903 108.063 108.5371 107.5293 111.4708 111.0721 110.7724 107.8774 107.8389 107.6489 120.6395 118.9743 120.3862 120.4785 117.542 121.9795 120.3482 120.1241 119.5277 120.4399 120.0845 119.4756</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">39 39 39 6 6 12 12 5 5 5 12 12 12 5 5 6 6 17 17 8 8 3 3 10 10 3 3 8 8 3 3 24 24 25 25 6 6 14 14 6 6 8 8 11 11 13 13 10 10 13 13 10 10 10 11 11 11 9 9 18 18 9 9 9 12 12 12 1 1 1 9 9 9 27 27 27 7 7 28 28 13 13 13 29 29 29 30 30 30 14 14 20 20 14 14 17 17 4 4 16 16 16 16 37 37 17 17 38 38 20 20 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">13 13 13 5 5 5 5 6 6 6 6 6 6 12 12 12 12 8 8 17 17 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">9 15 27 8 10 8 10 7 24 25 7 24 25 2 11 2 11 5 7 16 21 4 7 4 7 9 26 9 26 8 14 8 14 8 14 4 5 4 5 16 28 16 28 5 26 5 26 12 18 12 18 1 15 27 1 15 27 2 3 2 3 31 32 33 31 32 33 19 29 30 19 29 30 19 29 30 17 20 17 20 34 35 36 34 35 36 34 35 36 4 21 4 21 22 37 22 37 23 38 23 38 23 40 23 40 22 41 22 41 21 41 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">58.4421 -68.4633 175.5747 0.1339 179.9557 -179.6482 0.1736 -0.1223 -121.5094 121.1937 179.6665 58.2793 -59.0175 179.6843 -0.4592 -0.0792 179.7773 179.9634 0.0349 -0.0358 179.9795 179.9746 -0.0865 0.1837 -179.8774 0.2395 -178.8719 -179.9914 0.8973 0.0628 180.0007 118.4176 -61.6444 -118.247 61.6909 179.9502 0.0108 0.0031 -179.9363 -179.9731 0.0252 -0.0399 179.9583 -0.329 178.744 177.6665 -3.2606 0.0206 179.3828 -177.8907 1.4714 -68.4266 56.7158 179.1079 109.5487 -125.3089 -2.9169 -179.8032 0.3512 0.7826 -179.063 -177.5137 62.9605 -57.6564 1.8809 -117.6449 121.7381 -171.0776 -49.5892 66.0731 64.2061 -174.3055 -58.6432 -58.907 62.5814 178.2437 0.038 -179.9716 -179.9603 0.0302 -61.9671 58.3684 177.9493 178.2984 -61.366 58.2148 61.1381 -178.5264 -58.9455 0.0006 179.9851 -179.9902 -0.0057 -179.9977 0.0001 -0.0073 179.9905 -179.9962 0.0046 0.0186 -179.9805 0.0077 179.9875 -179.9901 -0.0103 -0.0185 -180.0015 179.9806 -0.0024 0.0053 179.9884 -179.9746</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.446636"
                                 y3="2.501696"
                                 z3="1.546032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.47494"
                                 y3="-3.021755"
                                 z3="-0.226829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.861651"
                                 y3="-1.435169"
                                 z3="-0.049457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.811741"
                                 y3="0.97747"
                                 z3="0.203658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.457676"
                                 y3="-0.091748"
                                 z3="0.111241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.305457"
                                 y3="-2.371455"
                                 z3="-0.17877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.489254"
                                 y3="-1.448072"
                                 z3="-0.085104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.023593"
                                 y3="-0.073147"
                                 z3="0.089126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.77793"
                                 y3="0.568185"
                                 z3="0.236111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.376633"
                                 y3="0.902463"
                                 z3="0.24765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.191483"
                                 y3="-0.727168"
                                 z3="0.081893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.230828"
                                 y3="-1.836858"
                                 z3="-0.07689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.768436"
                                 y3="1.711615"
                                 z3="0.394581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.826958"
                                 y3="-1.694287"
                                 z3="-0.13568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.809202"
                                 y3="2.612706"
                                 z3="-0.853046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.726853"
                                 y3="-0.578528"
                                 z3="-0.014328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.189968"
                                 y3="0.732429"
                                 z3="0.152747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.622028"
                                 y3="-1.148809"
                                 z3="0.067319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.521449"
                                 y3="1.937751"
                                 z3="-2.017766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.143026"
                                 y3="-0.740246"
                                 z3="-0.055509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.070717"
                                 y3="1.853007"
                                 z3="0.275254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.970473"
                                 y3="0.351409"
                                 z3="0.064269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.429623"
                                 y3="1.658249"
                                 z3="0.23101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.250262"
                                 y3="-2.918068"
                                 z3="-1.146918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.276661"
                                 y3="-3.131338"
                                 z3="0.634451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.057786"
                                 y3="1.936663"
                                 z3="0.364157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.790303"
                                 y3="1.349183"
                                 z3="0.665485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.232745"
                                 y3="-2.696918"
                                 z3="-0.263333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.325389"
                                 y3="3.557371"
                                 z3="-0.581448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.785151"
                                 y3="2.9076"
                                 z3="-1.1534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.725283"
                                 y3="-2.241877"
                                 z3="-0.058043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.177046"
                                 y3="-0.681981"
                                 z3="-0.757746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.127915"
                                 y3="-0.892093"
                                 z3="1.009747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.032348"
                                 y3="0.996182"
                                 z3="-2.299741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.567853"
                                 y3="1.711889"
                                 z3="-1.781483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.521427"
                                 y3="2.581915"
                                 z3="-2.905672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.553943"
                                 y3="-1.741485"
                                 z3="-0.1829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.633164"
                                 y3="2.845272"
                                 z3="0.402724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.529039"
                                 y3="2.840248"
                                 z3="1.511185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.053796"
                                 y3="0.233793"
                                 z3="0.033733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.114795"
                                 y3="2.501508"
                                 z3="0.323187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2154999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N2O2/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,22,23,20,21,14,10,6,11,16,7,9,17,5,13,8,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,23.1/rA:41OO1NN2C3CC3C3C3C3C3C3CC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s5s7;;s5s9;s9;s2s3s11;s1s9;s7;s13;s14;s4s16;s11;s15;s16;s17;s20;s21s22;s6;s6;s10;s13;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s1;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.881814 0.000000 4.972589 2.269673 0.000000 5.636999 5.878329 3.609975 0.000000 4.209330 3.573316 1.412020 2.510383 0.000000 6.387546 2.855837 1.501830 3.691943 2.421475 0.000000 6.528727 4.267481 2.351211 2.463866 2.380904 1.504256 0.000000 5.360535 4.586268 2.329904 1.318367 1.481551 2.422748 1.462058 0.000000 2.429306 3.632325 2.786952 4.607998 2.415509 4.280290 4.730468 3.858042 0.000000 2.920318 4.102547 2.412054 3.189560 1.360715 3.705374 3.721431 2.595771 1.440662 0.000000 3.554486 2.423607 2.438572 5.287047 2.806835 3.873011 4.738870 4.265520 1.368484 2.444760 0.000000 4.789062 1.219038 1.427148 4.933712 2.494969 2.594015 3.740352 3.705333 2.486267 2.887708 1.476307 0.000000 1.433047 4.946117 4.306834 5.631500 3.780679 5.796274 6.152806 5.122716 1.521068 2.529236 2.525532 3.895919 0.000000 7.732555 5.466315 3.698704 2.878211 3.663048 2.611203 1.361114 2.435315 6.055723 4.955828 6.099532 5.060137 7.441812 0.000000 2.428858 5.824050 5.071401 5.948581 4.413235 6.498225 6.719620 5.608690 2.535715 3.170781 3.522846 4.784590 1.539545 7.943766 0.000000 7.961247 6.669089 4.667916 2.477156 4.214618 3.866210 2.401659 2.752041 6.609831 5.320483 6.920602 6.089439 7.848014 1.438560 8.226758 0.000000 7.008285 6.806553 4.599455 1.400766 3.739826 4.250224 2.775533 2.312181 5.970740 4.570751 6.546630 6.003249 7.031122 2.470611 7.316792 1.426453 0.000000 4.110271 2.864339 3.773072 6.777391 4.296642 5.082866 6.120503 5.747222 2.525323 3.843543 1.491460 2.492397 3.002956 7.471690 3.956862 8.368734 8.035772 0.000000 3.764826 5.656178 5.352098 6.779835 5.016551 6.726826 7.164323 6.263401 3.161571 4.011708 3.644060 4.823030 2.537239 8.410293 1.522968 8.853243 8.101227 3.726198 0.000000 9.319733 7.954121 6.044758 3.757017 5.640587 5.106673 3.721820 4.175604 8.033591 6.730256 8.335652 7.454981 9.253559 2.506151 9.592744 1.425971 2.454909 9.774369 10.218816 0.000000 7.651553 8.176859 5.936817 2.423771 4.931056 5.677094 4.206059 3.609664 6.968233 5.529730 7.709361 7.310853 7.841336 3.781415 7.996457 2.472744 1.430532 9.198802 8.893281 2.825635 0.000000 9.772477 9.098790 7.062769 4.207901 6.443578 6.290108 4.831332 4.965127 8.752775 7.370024 9.225241 8.489392 9.838984 3.755867 10.079532 2.429978 2.807884 10.698212 10.813500 1.375037 2.430717 0.000000 9.012694 9.197509 7.016269 3.681478 6.143055 6.531731 5.027491 4.736134 8.279625 6.848110 8.946280 8.425739 9.199668 4.260026 9.351046 2.821841 2.424731 10.437531 10.205829 2.432490 1.373504 1.424132 0.000000 7.091747 2.878201 2.154010 4.408797 3.173677 1.113168 2.196233 3.196783 4.820444 4.380418 4.260942 2.910289 6.321402 3.026484 6.866955 4.340840 4.863859 5.323895 6.863423 5.465640 6.275477 6.699050 7.047492 0.000000 6.813589 2.885328 2.154176 4.407307 3.170506 1.113364 2.195797 3.194968 4.814112 4.376591 4.255981 2.910187 6.314629 3.026918 7.204232 4.340689 4.862930 5.314999 7.466711 5.465791 6.274359 6.698816 7.046696 1.794284 0.000000 2.724462 5.190713 3.402763 3.029851 2.130387 4.551163 4.259775 2.906392 2.201823 1.088488 3.424665 3.976180 2.720146 5.340868 3.083652 5.418691 4.420214 4.723566 4.203632 6.766981 5.129956 7.211060 6.494745 5.250024 5.247708 0.000000 1.977142 5.026155 4.868066 6.628608 4.599470 6.365743 6.915263 6.013036 2.200901 3.468038 2.684779 4.153660 1.117568 8.241798 2.205671 8.759005 8.020474 2.574118 2.760169 10.176275 8.883906 10.823646 10.233825 6.848469 6.763886 3.790464 0.000000 8.655260 5.717038 4.289736 3.967173 4.532816 2.946539 2.152009 3.448007 6.858466 5.870521 6.728284 5.533994 8.299672 1.089141 8.839055 2.189457 3.454761 8.012704 9.202484 2.742431 4.657692 4.110325 4.902869 3.118467 3.119803 6.346060 9.033434 0.000000 2.532356 6.843597 6.099668 6.703480 5.362377 7.533781 7.688361 6.499380 3.463851 4.053530 4.481410 5.808569 2.160936 8.884520 1.110228 9.070054 8.062253 4.759939 2.173619 10.411388 8.610075 10.802774 9.971309 7.949066 8.209513 3.768036 2.578193 9.815433 0.000000 2.808782 6.009327 4.876288 5.167052 4.001568 6.194367 6.195456 4.993521 2.720966 2.822665 3.860388 4.896532 2.189401 7.328635 1.107184 7.473739 6.491490 4.617221 2.168517 8.795916 7.082100 9.202053 8.423775 6.569032 7.002848 2.495894 3.123722 8.271512 1.766823 0.000000 5.168121 2.387623 3.946961 7.291458 4.781650 5.033856 6.265088 6.146106 3.431495 4.603670 2.160201 2.527192 4.092740 7.572465 5.003820 8.614363 8.458258 1.105068 4.620752 9.981905 9.708181 11.006329 10.881941 5.137989 5.127390 5.575750 3.663800 7.973670 5.836535 5.610796 0.000000 4.293892 3.613557 4.437522 7.247152 4.834870 5.766054 6.743804 6.287750 2.882087 4.238446 2.156269 3.236898 3.006882 8.091712 3.568619 8.935479 8.534429 1.098502 2.980009 10.344101 9.644396 11.225452 10.906683 5.882789 6.138443 5.008419 2.510136 8.661928 4.327644 4.331604 1.768318 0.000000 3.825193 3.619787 4.429205 7.232142 4.822758 5.755225 6.730136 6.273696 2.872865 4.227687 2.153574 3.235193 3.000984 8.076851 4.182418 8.919303 8.518257 1.099998 4.188276 10.327151 9.627559 11.207785 10.889090 6.138450 5.862125 4.998459 2.292557 8.647471 4.793087 4.960385 1.767542 1.780616 0.000000 4.171283 4.781872 4.585691 6.357730 4.446876 5.886939 6.431725 5.693214 2.861344 3.681142 3.057641 4.026494 2.800154 7.679314 2.180796 8.240633 7.631914 3.248335 1.097853 9.604127 8.545432 10.298578 9.816921 5.915328 6.649320 4.102301 3.080856 8.400448 3.098079 2.554039 3.998799 2.550355 3.964664 0.000000 4.024390 5.864337 5.920492 7.677146 5.740158 7.330631 7.916174 7.080444 3.628004 4.726402 3.881791 5.160909 2.823678 9.207799 2.183190 9.734496 9.022196 3.535003 1.096269 11.122719 9.856577 11.763957 11.180227 7.462549 7.965672 4.999500 2.593028 9.959562 2.527767 3.093161 4.394592 2.632752 3.842555 1.771610 0.000000 4.580314 6.539528 6.139128 7.235412 5.724012 7.434425 7.766897 6.838524 4.118943 4.759593 4.652346 5.724894 3.495152 8.941897 2.172898 9.294213 8.499420 4.771488 1.096961 10.609516 9.191003 11.129945 10.474509 7.490797 8.258049 4.806760 3.787491 9.745523 2.528233 2.488209 5.605312 3.961873 5.269446 1.766607 1.765150 0.000000 10.099714 8.130436 6.424289 4.641791 6.240810 5.286160 4.076439 4.835434 8.656226 7.430257 8.808032 7.786077 9.958119 2.727802 10.347780 2.172359 3.438210 10.196287 10.881959 1.089753 3.915385 2.148207 3.427093 5.517491 5.518103 7.585711 10.829377 2.511430 11.217750 9.596684 10.292156 10.798478 10.781742 10.191801 11.754812 11.296829 0.000000 7.179747 8.492778 6.223344 2.616466 5.044405 6.214983 4.823601 3.927515 6.805513 5.375558 7.709803 7.519227 7.487919 4.641922 7.551149 3.450379 2.173250 9.176785 8.554536 3.917346 1.091921 3.434664 2.160040 6.860139 6.858548 4.778291 8.559330 5.596413 8.050729 6.604557 9.795664 9.560753 9.544259 8.335618 9.524391 8.804101 5.007064 0.000000 0.978681 6.114466 4.847162 4.901218 3.853179 6.168644 6.089705 4.809503 2.617256 2.584487 3.899765 4.948357 2.014131 7.208389 2.698181 7.290501 6.244621 4.730531 4.151830 8.610171 6.786674 8.973828 8.147163 6.924466 6.655859 2.072854 2.837569 8.185797 2.849606 2.677712 5.754473 4.956419 4.575584 4.492624 4.620525 4.852316 9.444406 6.261107 0.000000 10.848479 10.072899 8.089911 5.297270 7.518923 7.236888 5.814372 6.038264 9.839492 8.459611 10.290360 9.513363 10.928626 4.648909 11.155731 3.425015 3.897688 11.757448 11.878486 2.146569 3.402785 1.090117 2.169316 7.590536 7.590423 8.294981 11.913265 4.824702 11.870572 10.264668 12.036780 12.290589 12.272502 11.354687 12.836892 12.171260 2.489621 4.319340 10.040279 0.000000 9.639311 10.227047 8.019170 4.566536 7.068753 7.599088 6.096024 5.709989 9.100872 7.660558 9.853394 9.414399 9.915003 5.350245 9.994079 3.911880 3.422470 11.343265 10.905392 3.405395 2.145019 2.170436 1.090432 8.119468 8.118476 7.194904 10.971152 5.972759 10.532362 9.030740 11.838595 11.781710 11.763776 10.588214 11.896949 11.115809 4.309718 2.506590 8.731664 2.471444 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5253237 0.1370101 0.1148038</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.96450 -9.96365 -9.96344 -9.95578 -9.95397 -9.94096 -9.93773 -9.93703 -9.92435 -9.92220 -9.92132 -9.92036 -9.91769 -9.91658 -9.91325 -9.89603 -9.88333 -9.88279 -0.97191 -0.94200 -0.90651 -0.87967 -0.79548 -0.78203 -0.75751 -0.72175 -0.71584 -0.70347 -0.69100 -0.65964 -0.64997 -0.62088 -0.59593 -0.57928 -0.56729 -0.55828 -0.54218 -0.53504 -0.49858 -0.48911 -0.47523 -0.45906 -0.44944 -0.44581 -0.44296 -0.42112 -0.41261 -0.40671 -0.39887 -0.39607 -0.38949 -0.38626 -0.38194 -0.37377 -0.37040 -0.36815 -0.35422 -0.35264 -0.34142 -0.33494 -0.33132 -0.32793 -0.32553 -0.31837 -0.31288 -0.30685 -0.29657 -0.28919 -0.27653 -0.24872 -0.24173 -0.22585 -0.22229 -0.22154 -0.20537 -0.18867</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.10376 -0.07484 -0.04921 -0.03800 -0.01007 0.03503 0.04295 0.06227 0.07775 0.08050 0.08728 0.09511 0.10067 0.10257 0.10979 0.11798 0.11868 0.12387 0.12780 0.13225 0.13946 0.14686 0.15144 0.15749 0.16004 0.16740 0.17060 0.17635 0.18278 0.18586 0.19097 0.19238 0.20030 0.20390 0.20732 0.21483 0.21551 0.22075 0.22579 0.23307 0.23795 0.24492 0.24694 0.25282 0.26042 0.26454 0.27580 0.27691 0.28258 0.29091 0.29178 0.29500 0.30013 0.30757 0.31169 0.31809 0.32402 0.33676 0.33842 0.34126 0.34579 0.34944 0.35175 0.35347 0.35855 0.36160 0.36901 0.37411 0.37957 0.38562 0.39091 0.39689 0.40135 0.40482 0.40650 0.41938 0.42897 0.43127 0.43969 0.44453 0.44733 0.46428 0.46627 0.47294 0.48409 0.49251 0.51060 0.51370 0.52224 0.52998 0.54529 0.55049 0.55137 0.56216 0.58276 0.58709 0.59957 0.60373 0.61801 0.62347 0.63424 0.64583 0.65222 0.67965 0.68467 0.68650 0.69437 0.69690 0.71487 0.72928 0.74827 0.79506 0.80128 0.81730 0.82600 0.84213 0.87180 0.87921 0.88085 0.89963 0.90059 0.91334 0.92786 0.93548 0.95993 0.96655 0.97710 0.98785 0.99990 1.01045 1.02171 1.02682 1.03860 1.05232 1.06887 1.07427 1.08281 1.08849 1.10019 1.10643 1.10946 1.13489 1.14172 1.15387 1.16350 1.17463 1.19368 1.20153 1.23014 1.25132 1.28307 1.29409 1.32480 1.33479 1.37889 1.41444 1.41890 1.46904 1.48027 1.50820 1.71209 1.73193 22.27589 22.40298 22.47298 22.52415 22.53783 22.54814 22.55587 22.59929 22.60831 22.63603 22.64624 22.65686 22.66786 22.67648 22.69310 22.76298 22.76627 22.77991 22.81629 31.50717 31.55686 41.53379 41.58620</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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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7282</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.5374 -135.2559 -140.6202</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8536 5.9235 -3.4632</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.6004 -4.1181 -9.4824 -9.8536 5.9235 -3.4632</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">140.0731 13.4400 1.4814 84.7781 -0.3846 -22.9152 4.8088 -19.0481 -0.0683 29.5875</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8565.0929 -2351.9005 -512.6347 284.2725 -74.3966 66.0610 -28.7385 -150.8849 -31.6632 -2003.1319 -1851.7773 -479.6880 -74.7144 -16.1833 86.8620</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="-3.765579"
                                 y3="2.240397"
                                 z3="1.709886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.487104"
                                 y3="-3.162983"
                                 z3="-0.036292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.893215"
                                 y3="-1.467702"
                                 z3="0.032528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.749069"
                                 y3="0.984425"
                                 z3="0.103899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.496766"
                                 y3="-0.131939"
                                 z3="0.101097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.251763"
                                 y3="-2.412974"
                                 z3="-0.053018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.439631"
                                 y3="-1.473614"
                                 z3="-0.031574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.970982"
                                 y3="-0.108677"
                                 z3="0.061069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.840269"
                                 y3="0.513238"
                                 z3="0.20344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.445329"
                                 y3="0.870803"
                                 z3="0.184008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.237591"
                                 y3="-0.832209"
                                 z3="0.132459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.237791"
                                 y3="-1.912841"
                                 z3="0.036733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.859101"
                                 y3="1.645486"
                                 z3="0.350934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.804972"
                                 y3="-1.710145"
                                 z3="-0.08248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.743994"
                                 y3="2.738297"
                                 z3="-0.736385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.693864"
                                 y3="-0.579174"
                                 z3="-0.041266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.121088"
                                 y3="0.756271"
                                 z3="0.052473">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
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                                 y3="-1.288029"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.052113"
                                 y3="2.213412"
                                 z3="-2.156227">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.117272"
                                 y3="-0.719745"
                                 z3="-0.088803">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.994754"
                                 y3="1.888812"
                                 z3="0.094527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.945948"
                                 y3="0.405001"
                                 z3="-0.046238">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.380472"
                                 y3="1.717052"
                                 z3="0.045941">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.170314"
                                 y3="-3.017253"
                                 z3="-0.975396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.219242"
                                 y3="-3.118064"
                                 z3="0.79811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.103901"
                                 y3="1.908546"
                                 z3="0.217473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.881603"
                                 y3="1.237428"
                                 z3="0.335024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.218736"
                                 y3="-2.722868"
                                 z3="-0.152333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.453559"
                                 y3="3.542542"
                                 z3="-0.464992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.730053"
                                 y3="3.186824"
                                 z3="-0.718181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.711051"
                                 y3="-2.389167"
                                 z3="0.136266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.25307"
                                 y3="-0.910202"
                                 z3="-0.708165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.199515"
                                 y3="-0.943044"
                                 z3="1.075057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.336165"
                                 y3="1.428863"
                                 z3="-2.461686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.070199"
                                 y3="1.783416"
                                 z3="-2.209153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.994854"
                                 y3="3.030819"
                                 z3="-2.897091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.549811"
                                 y3="-1.725184"
                                 z3="-0.159255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.535767"
                                 y3="2.879508"
                                 z3="0.165336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.841933"
                                 y3="2.576121"
                                 z3="1.847291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.03433"
                                 y3="0.287618"
                                 z3="-0.082956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.043255"
                                 y3="2.588539"
                                 z3="0.078541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2154999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N2O2/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,22,23,20,21,14,10,6,11,16,7,9,17,5,13,8,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,23.1/rA:41OO1NN2C3CC3C3C3C3C3C3CC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s5s7;;s5s9;s9;s2s3s11;s1s9;s7;s13;s14;s4s16;s11;s15;s16;s17;s20;s21s22;s6;s6;s10;s13;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s1;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.820666 0.000000 4.981366 2.327917 0.000000 5.879456 5.930077 3.605507 0.000000 4.347565 3.628712 1.395040 2.507997 0.000000 6.395368 2.839751 1.487223 3.716029 2.405653 0.000000 6.627275 4.274721 2.333734 2.481141 2.359518 1.514559 0.000000 5.538209 4.614827 2.307161 1.342433 1.468478 2.416625 1.446121 0.000000 2.471570 3.700918 2.782867 4.614536 2.432845 4.264874 4.724442 3.864283 0.000000 3.096393 4.171961 2.407568 3.197421 1.382801 3.703984 3.723676 2.610183 1.440169 0.000000 3.493989 2.454428 2.431037 5.307330 2.829043 3.835207 4.723845 4.270912 1.404682 2.472876 0.000000 4.731064 1.276850 1.416352 4.928865 2.491370 2.540880 3.704190 3.681280 2.505320 2.897993 1.475306 0.000000 1.486410 5.015346 4.311589 5.652397 3.811424 5.790810 6.160491 5.146923 1.530281 2.540530 2.563782 3.922889 0.000000 7.873468 5.488073 3.707909 2.900065 3.664138 2.648341 1.386613 2.439021 6.074037 4.979696 6.109791 5.048243 7.473819 0.000000 2.496520 6.074126 5.138929 5.827167 4.414082 6.555048 6.716168 5.565267 2.578930 3.101373 3.709427 4.949691 1.545882 7.943877 0.000000 8.164545 6.699288 4.672924 2.499628 4.216831 3.900131 2.425218 2.765126 6.629339 5.344575 6.938247 6.080237 7.883540 1.439070 8.173771 0.000000 7.237115 6.842533 4.589236 1.391811 3.725608 4.276479 2.794056 2.317578 5.968219 4.569747 6.554577 5.986819 7.042927 2.490251 7.188886 1.456115 0.000000 3.960913 2.893361 3.795131 6.820914 4.342304 5.064825 6.127383 5.775474 2.576439 3.890577 1.514812 2.525778 3.052647 7.502727 4.230380 8.408153 8.067082 0.000000 3.876811 5.987404 5.321643 6.346045 4.820444 6.659601 6.947486 5.961542 3.150744 3.751616 3.895811 5.012664 2.577917 8.167884 1.544795 8.501279 7.645680 4.245682 0.000000 9.534294 7.987409 6.058062 3.779699 5.647920 5.151843 3.754549 4.193755 8.057798 6.758106 8.358549 7.452261 9.293167 2.515485 9.534120 1.431122 2.486630 9.818828 9.846587 0.000000 7.934467 8.219017 5.929778 2.420972 4.925163 5.704131 4.224981 3.624124 6.972919 5.535237 7.727368 7.300721 7.861806 3.794655 7.829448 2.489966 1.430982 9.240202 8.362017 2.845738 0.000000 10.038247 9.156799 7.091358 4.239348 6.466728 6.353327 4.882243 5.002566 8.790430 7.409518 9.268226 8.506048 9.891184 3.786936 9.990773 2.457744 2.848327 10.763863 10.377072 1.397701 2.455335 0.000000 9.310899 9.258523 7.035764 3.705022 6.161472 6.585633 5.071152 4.772537 8.309907 6.879444 8.987615 8.438847 9.244882 4.288982 9.214708 2.850422 2.455189 10.502161 9.698947 2.454671 1.397167 1.431690 0.000000 7.095413 2.822238 2.132630 4.435174 3.151011 1.105697 2.210155 3.189850 4.787236 4.367093 4.197092 2.836036 6.303687 3.073638 6.964574 4.385457 4.899292 5.274990 6.825182 5.526028 6.311937 6.777396 7.113544 0.000000 6.739676 2.832411 2.132456 4.433138 3.148878 1.105725 2.209511 3.188220 4.785456 4.365659 4.197370 2.840646 6.286832 3.073056 7.235943 4.384463 4.897669 5.270334 7.442930 5.525328 6.310176 6.776435 7.112130 1.777042 0.000000 3.069520 5.262894 3.387867 3.001055 2.132073 4.537238 4.239172 2.898067 2.227567 1.092979 3.474421 3.990159 2.770946 5.335183 2.927187 5.410567 4.382408 4.798280 3.797282 6.760526 5.100175 7.213221 6.489467 5.225902 5.230167 0.000000 2.035117 5.023457 4.828714 6.639521 4.599640 6.310901 6.887826 6.011640 2.169980 3.459075 2.650888 4.123459 1.101034 8.242933 2.166721 8.773840 8.022121 2.539317 2.801238 10.197434 8.903475 10.866194 10.277344 6.733601 6.723346 3.838653 0.000000 8.768268 5.723965 4.303226 3.996198 4.536749 2.984766 2.177254 3.454263 6.878262 5.897551 6.733488 5.519563 8.332561 1.096215 8.868204 2.198524 3.486530 8.035993 9.013750 2.760612 4.683027 4.151205 4.942196 3.171273 3.171196 6.346018 9.029782 0.000000 2.626593 7.001057 6.166533 6.733513 5.429409 7.601181 7.751088 6.560015 3.496597 4.075394 4.579735 5.909531 2.148939 8.967905 1.106322 9.140492 8.087420 4.876301 2.188156 10.483769 8.626812 10.870569 10.015070 8.041867 8.233721 3.788920 2.477256 9.910461 0.000000 2.804202 6.390935 5.059857 5.058548 4.083256 6.378982 6.291055 5.016495 2.830123 2.797930 4.139301 5.178687 2.189402 7.417609 1.108866 7.477142 6.382582 4.960530 2.182510 8.788510 6.896982 9.135811 8.277966 6.853383 7.123839 2.270201 3.088455 8.404328 1.777952 0.000000 4.980267 2.361039 3.928834 7.288025 4.780849 4.966479 6.220715 6.123054 3.453736 4.614610 2.143645 2.520676 4.129204 7.549803 5.290331 8.599429 8.440569 1.101798 5.183962 9.971638 9.700200 11.018725 10.895321 5.045593 5.027635 5.611458 3.636040 7.942050 5.967662 5.978805 0.000000 4.240976 3.630014 4.457328 7.299247 4.887027 5.743756 6.750367 6.322420 2.945983 4.297307 2.185152 3.263750 3.097803 8.121787 3.948374 8.977859 8.572178 1.106454 3.646389 10.390567 9.695414 11.295393 10.979224 5.824446 6.090133 5.100760 2.416309 8.681371 4.530484 4.811584 1.787228 0.000000 3.548730 3.677010 4.461654 7.276064 4.870559 5.757576 6.751622 6.308675 2.906289 4.263558 2.179431 3.284879 3.003590 8.124048 4.353405 8.970550 8.553701 1.105717 4.660574 10.384630 9.670338 11.282548 10.957706 6.110791 5.845540 5.063702 2.324473 8.691445 4.800905 5.135149 1.791981 1.784328 0.000000 4.271416 5.261986 4.536430 5.713086 4.131119 5.782268 6.094099 5.223011 2.861324 3.299453 3.442637 4.314569 2.869010 7.295722 2.203997 7.701425 6.962004 4.008802 1.105171 9.039231 7.777413 9.645740 9.074745 5.854264 6.628856 3.520084 3.201033 8.095475 3.114964 2.549040 4.818404 3.495795 4.648286 0.000000 4.155687 5.988369 5.748225 7.245068 5.470113 7.112094 7.597893 6.725310 3.522292 4.438442 3.960189 5.169995 2.835460 8.873896 2.199923 9.332222 8.559624 3.898933 1.106435 10.702629 9.353685 11.310779 10.691416 7.213290 7.813214 4.651418 2.608929 9.656270 2.552816 3.109475 4.800044 3.089010 4.270403 1.787835 0.000000 4.679911 6.987179 6.199961 6.796051 5.588273 7.467087 7.618052 6.577741 4.157472 4.545208 4.967354 6.011187 3.533730 8.754222 2.194800 8.961259 8.031820 5.336272 1.104677 10.246172 8.607426 10.669668 9.913836 7.590831 8.319968 4.395181 3.801203 9.626759 2.527326 2.524224 6.252235 4.680401 5.746369 1.785977 1.784837 0.000000 10.295436 8.165439 6.451020 4.675133 6.258378 5.343562 4.119851 4.860793 8.691117 7.469201 8.837473 7.792328 10.007464 2.745953 10.326206 2.184445 3.478669 10.246065 10.568698 1.096796 3.942534 2.169651 3.452502 5.592362 5.592104 7.590638 10.855219 2.535613 11.309722 9.643462 10.286568 10.847476 10.848192 9.706172 11.370882 11.009811 0.000000 7.490243 8.533893 6.207394 2.605265 5.033315 6.232393 4.835517 3.939320 6.801067 5.370899 7.723749 7.504473 7.499422 4.654072 7.336754 3.468452 2.166294 9.214049 7.962993 3.939590 1.094149 3.460769 2.183689 6.884717 6.882631 4.740464 8.577724 5.620324 8.041533 6.335262 9.786204 9.610856 9.578343 7.498604 8.994569 8.130904 5.036360 0.000000 0.992327 6.050711 4.841835 5.162384 3.985297 6.170348 6.185650 4.993701 2.637752 2.761362 3.835871 4.877897 2.034649 7.347355 2.741422 7.499278 6.487746 4.600122 4.198125 8.829503 7.091182 9.248030 8.461135 6.951764 6.549451 2.474413 2.870419 8.295148 2.979591 2.639531 5.574522 4.949585 4.305701 4.486396 4.695560 4.903584 9.640996 6.602732 0.000000 11.120506 10.127514 8.120372 5.334270 7.545019 7.300500 5.865597 6.077991 9.881327 8.503881 10.335027 9.530403 10.986305 4.677449 11.072717 3.451344 3.943531 11.824236 11.441868 2.165623 3.440108 1.095309 2.189781 7.670289 7.669444 8.303521 11.961033 4.860720 11.946216 10.205493 12.048535 12.361467 12.350000 10.700839 12.380539 11.708433 2.502197 4.361134 10.320061 0.000000 9.949659 10.288840 8.035535 4.584088 7.083318 7.653354 6.140567 5.744844 9.123567 7.683790 9.891337 9.425492 9.950890 5.384338 9.822259 3.945681 3.449195 11.404555 10.346563 3.439504 2.164771 2.189264 1.095370 8.187009 8.185489 7.180775 11.011077 6.020154 10.554083 8.829703 11.850569 11.851880 11.826454 9.786273 11.375001 10.479200 4.348360 2.525806 9.059536 2.510487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4971677 0.1381473 0.1149678</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= 253 253 253 253 253 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="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= 12890 LenP2D= 40743.</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= 5.56D-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= 254 254 254 254 254 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">-993.068537363145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.178769389770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110232026625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.240535035475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061765645705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.833182599399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.407352436076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.241784222839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.408601623441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.340615561790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098831338951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.473105854073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132490292283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.488545484014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015439629941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491261421442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002715937428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491555729850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294308408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491571127569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015397719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491581567174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010439605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491573955638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007611536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491574217542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491574317947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491574518213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491574548155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491574549210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491574549472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.491574549553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</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">-993.491574550</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.894136401149e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.929350126885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.138340543599e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=640284356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234092 IEndB=      234092 NGot=   939524096 MDV=   308756689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756689 LenY=   308685492</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.74275052e+00 2.90073651e-01 -5.82255189e-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">-0.002518680 0.012439552 0.028268632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023910456 -0.074263285 -0.008941469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009609430 0.018911859 0.002699216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011877966 0.016756343 0.001918029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020170975 -0.019831941 -0.003067085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010736029 -0.005913554 -0.000597263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023866231 0.011731708 0.001721415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012122547 -0.022706518 -0.002564746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005797430 0.015873833 0.000560446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015357464 0.011283531 0.001898961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000506139 -0.025711301 -0.003250107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030351218 0.060015308 0.006965035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007792998 -0.002230801 -0.003581954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016625502 -0.000395531 -0.000299386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004554485 0.005327071 -0.000458837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004929455 -0.012196366 -0.001572912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013289160 0.015798631 0.002101455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013089008 -0.008441705 -0.000292012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186594 -0.000274466 -0.009423434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008250774 -0.011959636 -0.001325086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017630652 0.001599634 0.000472697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013423663 0.009440334 0.000918030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017388251 0.002198377 -0.000007082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001258721 0.001637412 0.004176849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001416674 0.002670074 -0.003674215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005603928 0.001795249 -0.000709734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008155741 -0.000372313 -0.009622923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001769766 -0.004358990 -0.000549178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759865 -0.003139323 0.001196094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002129201 -0.001943970 0.000814521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004367549 0.001431336 -0.000025712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003540410 0.002868224 -0.001985158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003080507 0.002562141 0.002781731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002505436 -0.004244095 -0.001133851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005777450 -0.000911717 0.002537592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194369 0.002996847 -0.004594953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002007910 -0.004193951 -0.000538287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001889407 0.000451565 0.000081799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008883890 0.003536569 -0.001037345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003523862 -0.001318104 -0.000207243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595167 0.003081969 0.000347470</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074263285</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012521180</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">-993.504141238894</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505635285701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001494046807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505494602393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000140683308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505686781373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192178980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505692130649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005349276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505676599562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015531087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505676199812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000399750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505676913176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000713364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505677221812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505677261877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505677264840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505677264924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505677264974</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">-993.505677264986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-993.505677265</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.886272415307e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.906086203810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.127164365009e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=640284356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234092 IEndB=      234092 NGot=   939524096 MDV=   308756689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756689 LenY=   308685492</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="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">-18.759444 -18.723948 -14.064531 -14.017564 -9.996552 -9.967946 -9.966534 -9.963768 -9.959859 -9.955485 -9.945521 -9.942807 -9.942445 -9.930568 -9.927478 -9.926963 -9.926278 -9.924836 -9.920650 -9.917451 -9.899874 -9.888234 -9.884955 -0.951073 -0.925146 -0.903497 -0.878560 -0.790280 -0.779835 -0.755470 -0.724428 -0.714339 -0.701091 -0.687959 -0.660498 -0.650238 -0.619669 -0.596700 -0.580110 -0.567586 -0.557986 -0.543697 -0.528975 -0.498053 -0.489458 -0.472550 -0.456339 -0.450553 -0.447604 -0.440440 -0.420834 -0.412435 -0.407863 -0.396897 -0.389773 -0.389384 -0.384406 -0.379847 -0.373516 -0.369337 -0.364433 -0.351042 -0.348904 -0.343254 -0.333584 -0.330484 -0.329439 -0.327442 -0.318298 -0.308304 -0.303211 -0.294422 -0.290568 -0.279942 -0.251655 -0.242734 -0.226097 -0.224713 -0.221443 -0.200749 -0.187812 -0.110026 -0.080641 -0.054943 -0.040988 -0.017752 0.027382 0.044892 0.061541 0.071488 0.078673 0.087648 0.089270 0.098607 0.103734 0.109813 0.115191 0.115668 0.119602 0.123916 0.127715 0.139855 0.140735 0.144461 0.149931 0.160368 0.163891 0.168135 0.171560 0.178649 0.182280 0.186116 0.192254 0.196146 0.202398 0.203840 0.205253 0.214995 0.218354 0.219257 0.226476 0.231111 0.239558 0.245243 0.249319 0.257472 0.261709 0.270631 0.272930 0.276682 0.282430 0.293750 0.297973 0.299349 0.300515 0.307618 0.314439 0.323324 0.326642 0.332315 0.333195 0.336187 0.347099 0.348998 0.349792 0.353952 0.360035 0.365809 0.370524 0.373180 0.376863 0.383276 0.386349 0.395609 0.400047 0.402395 0.412058 0.419217 0.427703 0.432852 0.436583 0.439532 0.451696 0.459547 0.472119 0.476700 0.488693 0.490669 0.506594 0.512493 0.524527 0.532303 0.536560 0.548244 0.556774 0.565732 0.573893 0.588602 0.596286 0.606905 0.618810 0.619907 0.640537 0.656166 0.667252 0.671407 0.681561 0.688017 0.690528 0.711276 0.715968 0.747448 0.794001 0.796756 0.806767 0.825997 0.840229 0.864047 0.877954 0.884546 0.892412 0.898817 0.911743 0.922943 0.930850 0.952603 0.953792 0.967125 0.976960 0.983171 0.995160 1.016106 1.021566 1.030534 1.050118 1.065111 1.075743 1.077075 1.086197 1.099662 1.105151 1.113221 1.121301 1.134103 1.137505 1.145949 1.166975 1.175232 1.196635 1.235016 1.245650 1.270835 1.288597 1.321304 1.335423 1.379874 1.408051 1.421977 1.460827 1.483451 1.506531 1.690568 1.724705 22.273471 22.398654 22.467085 22.519014 22.536463 22.544912 22.553826 22.597038 22.603171 22.627210 22.636431 22.648563 22.658016 22.667750 22.686062 22.742060 22.749036 22.766456 22.796945 31.500186 31.552513 41.512540 41.584872</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.886272415307D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4651.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T18:47:23.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.423337 -0.239910 -0.287466 0.031543 0.422968 -0.500338 0.395747 -0.340697 0.497714 -0.507865 0.036498 0.009519 -0.281202 -0.495774 -0.411145 0.437473 -0.047473 -0.873360 -0.702120 -0.407778 -0.334336 -0.249516 -0.223889 0.264412 0.265317 0.251386 0.245841 0.262335 0.232925 0.213025 0.282472 0.246247 0.237496 0.232276 0.214950 0.222567 0.241050 0.270333 0.337444 0.236045 0.238622</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <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="cc:occupation"
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                           <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">1.13239 0.85941 0.94917 0.91939 1.09115 1.26519 1.06741 0.32238 0.46531 0.35843 1.13251 0.85921 0.96932 0.86687 1.29444 1.02915 1.05523 0.44639 0.23186 0.40087 1.15925 0.83092 0.82994 0.73567 0.98254 0.97127 1.11960 0.13519 0.08063 0.41565 1.15975 0.83026 0.88585 0.77193 0.95050 1.12789 0.84181 -0.07887 0.21791 0.27418 1.17435 0.81372 0.76486 0.33612 0.93552 0.84318 0.80837 -0.05534 -0.21560 0.18552 1.17426 0.81415 0.73078 0.68621 0.78768 0.89469 0.97836 0.08624 0.10803 0.24742 1.17433 0.81386 0.75443 0.36837 0.93370 0.89543 0.77724 -0.18207 -0.13974 0.21293 1.17433 0.81369 0.76239 0.46113 0.91075 0.89866 0.78800 0.01913 0.26471 0.23078 1.17442 0.81385 0.75462 0.41845 0.90450 0.91991 0.75183 -0.21854 -0.21209 0.21811 1.17423 0.81398 0.73899 0.56415 0.90982 0.94227 0.80866 0.04312 0.24953 0.25596 1.17438 0.81384 0.74737 0.50250 0.89978 0.90273 0.77283 -0.00294 -0.10304 0.23487 1.17447 0.81387 0.78281 0.26117 0.84317 0.89105 0.77515 0.19352 0.06862 0.18860 1.17444 0.81392 0.73475 0.67045 0.94486 0.86628 0.73573 0.22006 0.10669 0.02566 1.17435 0.81391 0.74634 0.62889 0.93110 0.93975 0.74924 0.09787 0.18597 0.22555 1.17430 0.81424 0.72649 0.62180 0.92241 0.87940 0.85616 0.18475 0.15959 0.06287 1.17435 0.81389 0.75794 0.39858 0.92664 0.90815 0.77362 -0.15925 -0.24157 0.21057 1.17438 0.81383 0.76426 0.41063 0.86633 0.92906 0.78145 0.04660 0.03721 0.21798 1.17416 0.81429 0.71947 0.74603 0.86592 0.95584 0.92049 0.17071 0.27813 0.20611 1.17424 0.81439 0.72373 0.68715 0.91913 0.91701 0.86912 0.22022 0.21631 0.14220 1.17437 0.81403 0.75220 0.55852 0.91090 0.94308 0.76170 0.07352 0.16764 0.24820 1.17439 0.81400 0.75570 0.54948 0.92541 0.93721 0.74789 0.00487 0.18993 0.22966 1.17442 0.81412 0.75509 0.54380 0.94481 0.90988 0.74779 0.15535 -0.03803 0.24066 1.17442 0.81413 0.75656 0.54542 0.92950 0.92607 0.74613 0.02773 0.06314 0.24296 0.50487 0.22216 0.50483 0.22145 0.51157 0.21981 0.52076 0.23327 0.51395 0.22676 0.51147 0.25552 0.51511 0.28550 0.50382 0.21154 0.50772 0.26322 0.50692 0.25125 0.51011 0.25971 0.51004 0.27957 0.51046 0.26912 0.51508 0.24670 0.51222 0.22017 0.48918 0.17305 0.51521 0.25088 0.51491 0.24929</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">-0.430231 -0.285830 -0.260654 0.018792 0.409300 -0.507822 0.391517 -0.323572 0.474949 -0.500722 0.057675 0.007576 -0.292851 -0.492951 -0.402021 0.437085 -0.041739 -0.851134 -0.683502 -0.404168 -0.328539 -0.247896 -0.226068 0.272978 0.273716 0.268622 0.245968 0.259293 0.233014 0.199389 0.284636 0.229055 0.241833 0.230180 0.210392 0.220420 0.238223 0.267604 0.337766 0.233915 0.235803</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.94525868e+00 5.05110936e-01 -5.77005443e-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">4.9444 1.2839 -1.4666</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3147</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.0509 -135.9741 -140.6320</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.2288 7.3437 -2.4514</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.1681 -3.7551 -8.4130 -11.2288 7.3437 -2.4514</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">170.4964 31.9394 5.5536 89.8099 3.7323 -37.4188 8.6535 -13.8457 0.1013 22.7147</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8507.9857 -2491.9413 -538.9439 264.4167 84.5217 -15.9927 44.2573 -36.6532 40.9841 -1995.1439 -1859.4017 -493.4775 -71.0795 14.2623 66.0878</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">-993.5056773</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.423E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.547E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.0466691,-2.7918234,-6.2548457,-8.3483608,5.4598581,-1.8225898</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H18N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9452587 0.5051109 -0.5770054</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="-3.76557897"
                        y3="2.24039725"
                        z3="1.70988612">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002252 0.000044029 -0.000363796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000074791 -0.000665365 -0.000027559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000217590 -0.000107842 0.000014044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000175849 0.000148637 0.000003145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000157479 -0.000005264 -0.000018553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000085678 -0.000053142 -0.000013494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000033935 0.000096210 -0.000004757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000093200 -0.000318703 -0.000006028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000274315 0.000196914 -0.000027690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000361107 0.000055270 -0.000002309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016272 -0.000373062 -0.000011565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000100529 0.001085380 0.000029518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000083699 -0.000181110 0.000409873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000070814 0.000094867 0.000004802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006980 0.000064335 -0.000228267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000087783 -0.000247892 -0.000018954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000207551 0.000168430 0.000016540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000061064 0.000037962 0.000025591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000830 0.000019399 -0.000005379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000064663 0.000051477 0.000004060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000099819 -0.000062655 -0.000010107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000040350 0.000075684 0.000004088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012106 -0.000087195 -0.000005761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014221 -0.000004150 -0.000008476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010756 -0.000010812 0.000018384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000076995 -0.000046074 -0.000000591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000049986 -0.000020417 0.000014939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000037150 0.000014958 0.000000058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000011977 0.000007435 -0.000001274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000031385 -0.000002822 0.000089474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000017697 0.000018106 0.000001031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000064020 0.000012869 0.000024654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000035351 0.000011300 -0.000029712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000051546 0.000032879 0.000027683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000048097 0.000004044 0.000012240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000014278 -0.000016211 0.000032821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000020320 0.000035794 -0.000000305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000027278 0.000012921 -0.000001550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000038760 -0.000050680 0.000057472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000024825 -0.000042425 -0.000004703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000046138 0.000006926 0.000000412</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.48710423"
                        y3="-3.16298333"
                        z3="-0.03629171"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.89321474"
                        y3="-1.46770177"
                        z3="0.03252778"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.74906863"
                        y3="0.98442502"
                        z3="0.10389923"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49676591"
                        y3="-0.13193914"
                        z3="0.10109705"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.25176304"
                        y3="-2.41297428"
                        z3="-0.05301824"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.43963084"
                        y3="-1.47361365"
                        z3="-0.03157431"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97098227"
                        y3="-0.10867728"
                        z3="0.06106882"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84026883"
                        y3="0.51323756"
                        z3="0.20343959"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.44532906"
                        y3="0.87080339"
                        z3="0.184008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.23759141"
                        y3="-0.83220921"
                        z3="0.13245943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.23779133"
                        y3="-1.91284074"
                        z3="0.03673263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.85910099"
                        y3="1.64548584"
                        z3="0.35093444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.80497192"
                        y3="-1.71014502"
                        z3="-0.08248019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.74399371"
                        y3="2.73829678"
                        z3="-0.73638531"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.69386376"
                        y3="-0.5791737"
                        z3="-0.04126618"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.12108849"
                        y3="0.756271"
                        z3="0.05247257"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.68191631"
                        y3="-1.28802944"
                        z3="0.16089744"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.05211258"
                        y3="2.2134121"
                        z3="-2.15622744"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.11727201"
                        y3="-0.71974485"
                        z3="-0.08880288"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.99475388"
                        y3="1.88881204"
                        z3="0.0945271"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.94594775"
                        y3="0.40500099"
                        z3="-0.04623833"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.38047173"
                        y3="1.71705173"
                        z3="0.04594113"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.17031427"
                        y3="-3.01725291"
                        z3="-0.97539566"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.21924191"
                        y3="-3.11806372"
                        z3="0.79810984"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.10390068"
                        y3="1.90854586"
                        z3="0.21747263"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.88160347"
                        y3="1.237428"
                        z3="0.33502426"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2187359"
                        y3="-2.72286828"
                        z3="-0.1523326"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.45355916"
                        y3="3.54254231"
                        z3="-0.46499168"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.73005306"
                        y3="3.18682384"
                        z3="-0.71818139"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.7110509"
                        y3="-2.38916708"
                        z3="0.13626598"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.25307014"
                        y3="-0.9102023"
                        z3="-0.70816513"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.19951544"
                        y3="-0.9430443"
                        z3="1.07505659"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.33616523"
                        y3="1.42886277"
                        z3="-2.46168578"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.07019924"
                        y3="1.78341566"
                        z3="-2.20915286"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.99485364"
                        y3="3.03081931"
                        z3="-2.89709089"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.54981068"
                        y3="-1.72518393"
                        z3="-0.15925491"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.53576672"
                        y3="2.87950787"
                        z3="0.16533567"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.84193284"
                        y3="2.57612081"
                        z3="1.84729079"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.03432975"
                        y3="0.28761791"
                        z3="-0.08295564"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.04325533"
                        y3="2.58853887"
                        z3="0.078541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" 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/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,22,23,20,21,14,10,6,11,16,7,9,17,5,13,8,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,23.1/rA:41OO1NN2C3CC3C3C3C3C3C3CC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s5s7;;s5s9;s9;s2s3s11;s1s9;s7;s13;s14;s4s16;s11;s15;s16;s17;s20;s21s22;s6;s6;s10;s13;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s1;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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189144</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.76558"
                        y3="2.2404"
                        z3="1.70989"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4871"
                        y3="-3.16298"
                        z3="-0.03629"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.89322"
                        y3="-1.4677"
                        z3="0.03253"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.74907"
                        y3="0.98443"
                        z3="0.1039"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49677"
                        y3="-0.13194"
                        z3="0.1011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.25176"
                        y3="-2.41297"
                        z3="-0.05302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.43963"
                        y3="-1.47361"
                        z3="-0.03157"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97098"
                        y3="-0.10868"
                        z3="0.06107"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84027"
                        y3="0.51324"
                        z3="0.20344"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.44533"
                        y3="0.8708"
                        z3="0.18401"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.23759"
                        y3="-0.83221"
                        z3="0.13246"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.23779"
                        y3="-1.91284"
                        z3="0.03673"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.8591"
                        y3="1.64549"
                        z3="0.35093"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.80497"
                        y3="-1.71015"
                        z3="-0.08248"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.74399"
                        y3="2.7383"
                        z3="-0.73639"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.69386"
                        y3="-0.57917"
                        z3="-0.04127"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.12109"
                        y3="0.75627"
                        z3="0.05247"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.68192"
                        y3="-1.28803"
                        z3="0.1609"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.05211"
                        y3="2.21341"
                        z3="-2.15623"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.11727"
                        y3="-0.71975"
                        z3="-0.0888"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.99475"
                        y3="1.88881"
                        z3="0.09453"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.94595"
                        y3="0.4050"
                        z3="-0.04624"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.38047"
                        y3="1.71705"
                        z3="0.04594"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.17031"
                        y3="-3.01725"
                        z3="-0.9754"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.21924"
                        y3="-3.11806"
                        z3="0.79811"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.1039"
                        y3="1.90855"
                        z3="0.21747"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.8816"
                        y3="1.23743"
                        z3="0.33502"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.21874"
                        y3="-2.72287"
                        z3="-0.15233"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.45356"
                        y3="3.54254"
                        z3="-0.46499"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.73005"
                        y3="3.18682"
                        z3="-0.71818"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.71105"
                        y3="-2.38917"
                        z3="0.13627"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.25307"
                        y3="-0.9102"
                        z3="-0.70817"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.19951"
                        y3="-0.94304"
                        z3="1.07506"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.33617"
                        y3="1.42886"
                        z3="-2.46169"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.0702"
                        y3="1.78342"
                        z3="-2.20915"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.99485"
                        y3="3.03082"
                        z3="-2.89709"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.54981"
                        y3="-1.72518"
                        z3="-0.15926"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.53577"
                        y3="2.87951"
                        z3="0.16534"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.84193"
                        y3="2.57612"
                        z3="1.84729"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.03433"
                        y3="0.28762"
                        z3="-0.08296"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.04326"
                        y3="2.58854"
                        z3="0.07854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18 N 2 O 2"/>
               <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/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,22,23,20,21,14,10,6,11,16,7,9,17,5,13,8,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,23.1/rA:41OO1NN2C3CC3C3C3C3C3C3CC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s5s7;;s5s9;s9;s2s3s11;s1s9;s7;s13;s14;s4s16;s11;s15;s16;s17;s20;s21s22;s6;s6;s10;s13;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s1;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-400.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=000189144-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189144</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">0.001051 0.000167 0.027497 0.007652</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">-5.018494e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1796.7889446623</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="-3.765579"
                                 y3="2.240397"
                                 z3="1.709886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.487104"
                                 y3="-3.162983"
                                 z3="-0.036292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.893215"
                                 y3="-1.467702"
                                 z3="0.032528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.749069"
                                 y3="0.984425"
                                 z3="0.103899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.496766"
                                 y3="-0.131939"
                                 z3="0.101097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.251763"
                                 y3="-2.412974"
                                 z3="-0.053018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.439631"
                                 y3="-1.473614"
                                 z3="-0.031574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.970982"
                                 y3="-0.108677"
                                 z3="0.061069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.840269"
                                 y3="0.513238"
                                 z3="0.20344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.445329"
                                 y3="0.870803"
                                 z3="0.184008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.237591"
                                 y3="-0.832209"
                                 z3="0.132459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.237791"
                                 y3="-1.912841"
                                 z3="0.036733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.859101"
                                 y3="1.645486"
                                 z3="0.350934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.804972"
                                 y3="-1.710145"
                                 z3="-0.08248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.743994"
                                 y3="2.738297"
                                 z3="-0.736385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.693864"
                                 y3="-0.579174"
                                 z3="-0.041266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.121088"
                                 y3="0.756271"
                                 z3="0.052473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.681916"
                                 y3="-1.288029"
                                 z3="0.160897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.052113"
                                 y3="2.213412"
                                 z3="-2.156227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.117272"
                                 y3="-0.719745"
                                 z3="-0.088803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.994754"
                                 y3="1.888812"
                                 z3="0.094527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.945948"
                                 y3="0.405001"
                                 z3="-0.046238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.380472"
                                 y3="1.717052"
                                 z3="0.045941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.170314"
                                 y3="-3.017253"
                                 z3="-0.975396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.219242"
                                 y3="-3.118064"
                                 z3="0.79811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.103901"
                                 y3="1.908546"
                                 z3="0.217473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.881603"
                                 y3="1.237428"
                                 z3="0.335024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.218736"
                                 y3="-2.722868"
                                 z3="-0.152333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.453559"
                                 y3="3.542542"
                                 z3="-0.464992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.730053"
                                 y3="3.186824"
                                 z3="-0.718181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.711051"
                                 y3="-2.389167"
                                 z3="0.136266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.25307"
                                 y3="-0.910202"
                                 z3="-0.708165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.199515"
                                 y3="-0.943044"
                                 z3="1.075057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.336165"
                                 y3="1.428863"
                                 z3="-2.461686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.070199"
                                 y3="1.783416"
                                 z3="-2.209153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.994854"
                                 y3="3.030819"
                                 z3="-2.897091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.549811"
                                 y3="-1.725184"
                                 z3="-0.159255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.535767"
                                 y3="2.879508"
                                 z3="0.165336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.841933"
                                 y3="2.576121"
                                 z3="1.847291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.03433"
                                 y3="0.287618"
                                 z3="-0.082956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.043255"
                                 y3="2.588539"
                                 z3="0.078541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2154999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N2O2/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,22,23,20,21,14,10,6,11,16,7,9,17,5,13,8,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,23.1/rA:41OO1NN2C3CC3C3C3C3C3C3CC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s5s7;;s5s9;s9;s2s3s11;s1s9;s7;s13;s14;s4s16;s11;s15;s16;s17;s20;s21s22;s6;s6;s10;s13;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s1;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.820666 0.000000 4.981366 2.327917 0.000000 5.879456 5.930077 3.605508 0.000000 4.347565 3.628712 1.395040 2.507997 0.000000 6.395368 2.839751 1.487223 3.716029 2.405653 0.000000 6.627275 4.274721 2.333734 2.481141 2.359518 1.514558 0.000000 5.538209 4.614826 2.307161 1.342433 1.468478 2.416625 1.446122 0.000000 2.471570 3.700919 2.782868 4.614537 2.432845 4.264874 4.724442 3.864283 0.000000 3.096393 4.171961 2.407568 3.197422 1.382801 3.703984 3.723676 2.610183 1.440169 0.000000 3.493988 2.454428 2.431036 5.307330 2.829043 3.835207 4.723845 4.270911 1.404682 2.472875 0.000000 4.731064 1.276849 1.416351 4.928865 2.491370 2.540879 3.704189 3.681280 2.505320 2.897992 1.475306 0.000000 1.486410 5.015346 4.311589 5.652398 3.811424 5.790810 6.160492 5.146923 1.530281 2.540530 2.563782 3.922889 0.000000 7.873468 5.488073 3.707909 2.900065 3.664138 2.648342 1.386613 2.439021 6.074037 4.979695 6.109790 5.048243 7.473819 0.000000 2.496520 6.074126 5.138929 5.827168 4.414082 6.555048 6.716169 5.565267 2.578930 3.101374 3.709427 4.949691 1.545881 7.943877 0.000000 8.164546 6.699288 4.672924 2.499628 4.216831 3.900131 2.425218 2.765127 6.629339 5.344575 6.938247 6.080237 7.883541 1.439070 8.173771 0.000000 7.237115 6.842532 4.589235 1.391810 3.725607 4.276478 2.794056 2.317577 5.968219 4.569747 6.554576 5.986818 7.042927 2.490251 7.188886 1.456116 0.000000 3.960913 2.893361 3.795131 6.820914 4.342304 5.064825 6.127383 5.775473 2.576439 3.890576 1.514812 2.525778 3.052646 7.502727 4.230380 8.408153 8.067081 0.000000 3.876810 5.987404 5.321643 6.346045 4.820443 6.659601 6.947486 5.961542 3.150744 3.751616 3.895810 5.012664 2.577916 8.167885 1.544795 8.501280 7.645680 4.245681 0.000000 9.534294 7.987409 6.058062 3.779699 5.647920 5.151843 3.754549 4.193756 8.057798 6.758106 8.358549 7.452261 9.293167 2.515485 9.534120 1.431122 2.486631 9.818828 9.846587 0.000000 7.934467 8.219016 5.929778 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                  </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="-3.681459"
                                 y3="-1.967074"
                                 z3="-1.840579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.192303"
                                 y3="3.309595"
                                 z3="0.113732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.671936"
                                 y3="1.55048"
                                 z3="-0.001125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.86335"
                                 y3="-1.009574"
                                 z3="-0.135795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.332406"
                                 y3="0.202138"
                                 z3="-0.114403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.511495"
                                 y3="2.441612"
                                 z3="0.130043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.658134"
                                 y3="1.453092"
                                 z3="0.086072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.132441"
                                 y3="0.113937"
                                 z3="-0.060827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.700115"
                                 y3="-0.336889"
                                 z3="-0.263202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.322112"
                                 y3="-0.754971"
                                 z3="-0.2431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.040128"
                                 y3="1.021072"
                                 z3="-0.14717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.99604"
                                 y3="2.053269"
                                 z3="-0.002326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.764841"
                                 y3="-1.417934"
                                 z3="-0.461844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.031698"
                                 y3="1.628314"
                                 z3="0.158974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.709115"
                                 y3="-2.553103"
                                 z3="0.586028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.87166"
                                 y3="0.462139"
                                 z3="0.08533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.24322"
                                 y3="-0.843023"
                                 z3="-0.062613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.463149"
                                 y3="1.539715"
                                 z3="-0.173178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.01058"
                                 y3="-2.066778"
                                 z3="2.020949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.299154"
                                 y3="0.539161"
                                 z3="0.151941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.067913"
                                 y3="-2.010076"
                                 z3="-0.137303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.079242"
                                 y3="-0.618144"
                                 z3="0.076582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.459081"
                                 y3="-1.900321"
                                 z3="-0.068878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.445548"
                                 y3="3.015285"
                                 z3="1.072974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.51895"
                                 y3="3.177605"
                                 z3="-0.695117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.025163"
                                 y3="-1.804645"
                                 z3="-0.310985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.769009"
                                 y3="-0.966833"
                                 z3="-0.44113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.487708"
                                 y3="2.619008"
                                 z3="0.269731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.449396"
                                 y3="-3.315596"
                                 z3="0.278561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.71521"
                                 y3="-3.044156"
                                 z3="0.561463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.445293"
                                 y3="2.639483"
                                 z3="-0.108743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.059847"
                                 y3="1.155954"
                                 z3="0.675891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.984629"
                                 y3="1.250561"
                                 z3="-1.104339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.265156"
                                 y3="-1.325451"
                                 z3="2.361803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.009817"
                                 y3="-1.595296"
                                 z3="2.079495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.996885"
                                 y3="-2.912015"
                                 z3="2.732076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.773602"
                                 y3="1.521748"
                                 z3="0.263215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.56768"
                                 y3="-2.976786"
                                 z3="-0.248657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.771563"
                                 y3="-2.337307"
                                 z3="-1.981037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.171169"
                                 y3="-0.549381"
                                 z3="0.128245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.084192"
                                 y3="-2.797945"
                                 z3="-0.126685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2154999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N2O2/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,22,23,20,21,14,10,6,11,16,7,9,17,5,13,8,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,23.1/rA:41OO1NN2C3CC3C3C3C3C3C3CC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s5s7;;s5s9;s9;s2s3s11;s1s9;s7;s13;s14;s4s16;s11;s15;s16;s17;s20;s21s22;s6;s6;s10;s13;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s1;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4971678 0.1381473 0.1149678</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= 12890 LenP2D= 40743.</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= 5.56D-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= 254 254 254 254 254 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">-993.097629106032</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.102532567247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004903461215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.925904883611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.176627683636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.216310819798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290405936186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.427051198969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210740379172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.492969995157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065918796188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.502326362273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009356367116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.504951494407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002625132135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505457106441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000505612034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505638821165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181714724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505668455073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029633908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505671753864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003298791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505651091270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020662594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505651303331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505651331887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505651613116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505651663088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505651665703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505651665817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505651665835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.505651665857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-993.505651666</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.886273903708e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.906086562147e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.127164575448e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=640284796.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234532 IEndB=      234532 NGot=   939524096 MDV=   308756249</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756249 LenY=   308685052</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 939523416 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=640062463.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.34D+03 2.48D+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= 2.62D+02 2.46D+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= 9.25D-01 1.05D-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= 5.96D-04 1.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.05D-07 2.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.19D-11 2.94D-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= 2.89D-15 3.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 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 258.74 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">412.932 -29.892 245.214 4.656 9.523 118.084</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">762.890 -82.679 559.433 16.634 38.811 190.574</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">PT4248.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T19:05:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.75944 -18.72394 -14.06453 -14.01757 -9.99655 -9.96795 -9.96654 -9.96377 -9.95986 -9.95548 -9.94552 -9.94280 -9.94244 -9.93056 -9.92748 -9.92696 -9.92628 -9.92483 -9.92065 -9.91744 -9.89988 -9.88824 -9.88495 -0.95107 -0.92515 -0.90350 -0.87856 -0.79028 -0.77983 -0.75547 -0.72443 -0.71434 -0.70109 -0.68796 -0.66050 -0.65024 -0.61967 -0.59670 -0.58011 -0.56759 -0.55799 -0.54369 -0.52897 -0.49805 -0.48946 -0.47255 -0.45634 -0.45055 -0.44760 -0.44044 -0.42083 -0.41243 -0.40786 -0.39690 -0.38977 -0.38938 -0.38441 -0.37985 -0.37351 -0.36934 -0.36443 -0.35104 -0.34890 -0.34325 -0.33358 -0.33048 -0.32944 -0.32744 -0.31830 -0.30831 -0.30321 -0.29442 -0.29057 -0.27994 -0.25165 -0.24273 -0.22610 -0.22471 -0.22144 -0.20074 -0.18781</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.11003 -0.08064 -0.05494 -0.04099 -0.01775 0.02738 0.04490 0.06154 0.07149 0.07868 0.08765 0.08928 0.09861 0.10374 0.10981 0.11520 0.11567 0.11960 0.12392 0.12772 0.13987 0.14074 0.14445 0.14993 0.16037 0.16390 0.16814 0.17156 0.17865 0.18229 0.18612 0.19226 0.19615 0.20240 0.20385 0.20526 0.21500 0.21836 0.21927 0.22647 0.23111 0.23956 0.24525 0.24933 0.25749 0.26171 0.27063 0.27295 0.27669 0.28245 0.29375 0.29797 0.29935 0.30051 0.30762 0.31445 0.32333 0.32664 0.33232 0.33320 0.33620 0.34711 0.34900 0.34980 0.35395 0.36004 0.36580 0.37055 0.37319 0.37688 0.38329 0.38634 0.39561 0.40005 0.40240 0.41206 0.41922 0.42771 0.43285 0.43659 0.43953 0.45170 0.45955 0.47214 0.47671 0.48870 0.49066 0.50661 0.51250 0.52452 0.53230 0.53657 0.54824 0.55678 0.56573 0.57390 0.58860 0.59629 0.60691 0.61881 0.61990 0.64054 0.65617 0.66726 0.67141 0.68156 0.68803 0.69054 0.71128 0.71598 0.74746 0.79399 0.79675 0.80677 0.82603 0.84023 0.86406 0.87796 0.88455 0.89242 0.89882 0.91174 0.92294 0.93086 0.95262 0.95380 0.96713 0.97696 0.98318 0.99519 1.01613 1.02158 1.03056 1.05013 1.06513 1.07575 1.07709 1.08619 1.09966 1.10516 1.11323 1.12131 1.13411 1.13752 1.14595 1.16697 1.17525 1.19663 1.23503 1.24565 1.27085 1.28860 1.32132 1.33541 1.37988 1.40806 1.42200 1.46083 1.48346 1.50653 1.69058 1.72471 22.27347 22.39866 22.46709 22.51902 22.53646 22.54491 22.55383 22.59704 22.60318 22.62721 22.63643 22.64857 22.65802 22.66775 22.68606 22.74207 22.74904 22.76646 22.79695 31.50019 31.55251 41.51254 41.58488</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">-0.430262 -0.285842 -0.260621 0.018827 0.409231 -0.507782 0.391512 -0.323621 0.475101 -0.500740 0.057600 0.007569 -0.292704 -0.492929 -0.402206 0.437160 -0.041772 -0.851087 -0.683479 -0.404190 -0.328537 -0.247862 -0.226075 0.272963 0.273701 0.268574 0.245938 0.259283 0.233045 0.199424 0.284618 0.229042 0.241812 0.230177 0.210404 0.220427 0.238234 0.267596 0.337762 0.233901 0.235809</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">-0.092500 -0.285842 -0.260621 0.018827 0.409231 0.038881 0.391512 -0.323621 0.475101 -0.232166 0.057600 0.007569 -0.046765 -0.233646 0.030262 0.437160 -0.041772 -0.095614 -0.022470 -0.165955 -0.060941 -0.013961 0.009734</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.91502467e+00 -6.09362157e-01 5.77310361e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.12932332e+02 -2.98917351e+01 2.45214130e+02 4.65632114e+00 9.52308893e+00 1.18084297e+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">-2.3177 -0.7030 -0.0010 -0.0004 0.0005 3.9194 18.5963 43.1485 54.0917</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">18.4018 43.1357 54.0909 78.2732 87.7057 107.0672 124.6418 147.8250 149.2605 179.9508 182.7341 212.0111 236.6563 254.4649 263.9909 267.8975 280.7594 301.4657 317.4687 337.6727 359.8138 399.5869 409.5597 443.7060 453.3675 480.4417 496.0031 519.1625 529.6933 559.0163 590.9083 613.5416 628.8284 650.7085 671.7910 708.3432 732.5961 748.0906 755.2866 763.9034 771.1846 793.8990 800.7023 832.5204 864.8542 874.4468 879.1084 895.7086 914.1590 949.3512 955.7683 968.8420 979.1145 995.7241 998.6592 1018.6862 1032.5823 1036.7640 1061.8844 1081.6567 1101.9503 1123.7137 1136.6746 1155.6498 1159.8822 1175.3572 1193.9013 1200.4696 1220.1711 1227.3267 1245.5405 1247.8888 1254.7191 1277.9622 1312.0386 1316.8086 1341.2076 1358.6549 1375.6567 1389.1662 1392.7443 1394.1334 1401.0247 1410.5465 1425.3189 1460.9661 1468.7880 1471.4949 1472.5098 1480.6070 1486.2624 1489.9026 1503.5392 1528.4337 1557.8664 1563.5967 1619.7652 1627.7460 1650.0091 2977.5949 2979.9407 2980.7341 3002.1156 3038.4450 3048.2570 3054.4849 3073.3318 3081.8121 3084.8922 3100.4456 3123.4547 3132.9898 3140.1150 3157.5660 3165.6927 3172.1578 3544.2298</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.7048 4.6702 4.1561 4.1231 5.0320 3.9493 2.3886 1.5893 2.0715 2.2058 3.8065 1.6370 1.8550 1.7321 2.9038 5.9720 3.5149 3.3217 4.7091 4.0507 4.3442 3.7103 3.8513 4.9857 4.7106 2.9262 6.5621 4.0608 3.8343 6.4736 6.5810 4.9015 6.6005 3.4397 4.8635 6.1148 4.2852 3.4485 3.9957 5.4543 1.3406 2.3345 3.0464 1.8084 1.4979 3.5446 1.5401 3.0155 1.5489 3.5771 3.2812 1.3978 3.5136 1.7302 1.4025 2.1654 2.0107 1.4764 2.0701 1.9047 2.5170 2.0239 1.8639 1.8609 1.1063 1.4068 1.8831 2.2042 1.5352 3.8104 2.0704 1.7660 1.8966 2.5110 2.1759 1.5016 1.3593 2.7351 1.3208 1.9015 1.5555 1.2115 6.6124 3.2214 2.7039 1.7478 1.5101 1.1142 1.2441 1.0432 1.0666 1.0519 4.1837 7.4861 8.7683 9.5887 6.5541 7.9404 8.8246 1.0382 1.0418 1.0560 1.0597 1.0972 1.1030 1.0973 1.0974 1.0976 1.0920 1.0973 1.0877 1.0931 1.0890 1.0946 1.0916 1.0997 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0007 0.0051 0.0072 0.0149 0.0228 0.0267 0.0219 0.0205 0.0272 0.0421 0.0749 0.0434 0.0612 0.0661 0.1192 0.2525 0.1632 0.1779 0.2796 0.2721 0.3314 0.3490 0.3806 0.5783 0.5705 0.3980 0.9512 0.6449 0.6338 1.1919 1.3539 1.0871 1.5378 0.8581 1.2932 1.8077 1.3550 1.1371 1.3430 1.8753 0.4697 0.8669 1.1508 0.7385 0.6601 1.5969 0.7013 1.4254 0.7626 1.8995 1.7660 0.7730 1.9846 1.0107 0.8241 1.3240 1.2631 0.9350 1.3753 1.3130 1.8008 1.5057 1.4189 1.4643 0.8769 1.1450 1.5815 1.8715 1.3467 3.3817 1.8924 1.6203 1.7592 2.4162 2.2069 1.5341 1.4407 2.9747 1.4726 2.1620 1.7778 1.3873 7.6472 3.7764 3.2364 2.1979 1.9195 1.4215 1.5894 1.3474 1.3882 1.3758 5.5724 10.3038 12.5380 13.8121 10.1313 12.3956 14.1552 5.4235 5.4505 5.5280 5.6271 5.9683 6.0382 6.0317 6.1073 6.1421 6.1227 6.2147 6.2523 6.3216 6.3265 6.4302 6.4456 6.5195 7.8900</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.6456 0.6425 0.2299 0.3961 0.7597 2.4539 1.8874 3.1905 7.5082 11.2636 5.1977 42.2252 63.6280 33.4143 27.2418 0.5676 0.0267 3.7589 11.6510 4.1348 1.8225 7.9087 0.2442 1.1808 9.0421 8.0013 6.5598 1.9707 0.9306 1.0559 11.9074 0.6820 0.9365 5.9164 9.7719 0.7276 14.3852 2.1591 1.5998 2.0911 61.0951 21.3452 6.6041 8.2538 39.6433 21.8623 4.6160 24.5824 11.8915 59.3247 13.9178 3.8166 2.5343 6.9377 0.5798 7.8220 2.8347 5.5739 8.9193 6.2767 2.7831 10.5114 6.8027 2.1662 0.6987 26.0250 4.6677 18.6520 32.7280 40.1331 10.2742 18.9814 37.1289 1.0038 4.0030 10.1413 2.2900 2.3880 39.0425 81.1704 9.3332 21.3335 19.2763 4.4101 9.9166 24.8674 3.8120 1.4440 13.8692 10.4286 10.5577 20.4992 18.7006 26.4507 15.4969 322.9257 28.2422 31.0009 87.2879 24.2084 43.7791 9.7405 6.4542 11.4330 3.5750 15.8537 18.3321 39.2614 72.4765 2.4486 4.4118 8.6736 10.3594 22.7593 0.4665 26.7111 8.9434</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">-0.16 0.16 -0.01 0.01 0.03 -0.07 0.00 0.01 -0.03 -0.02 0.00 0.04 -0.01 0.01 0.01 0.00 0.01 -0.06 0.00 0.01 -0.03 -0.01 0.00 0.01 -0.01 0.02 0.04 -0.01 0.01 0.04 -0.01 0.02 0.00 0.00 0.02 -0.04 -0.03 0.02 0.05 0.00 0.00 -0.04 0.08 -0.08 -0.07 -0.01 -0.01 0.00 -0.01 -0.01 0.03 0.00 0.03 -0.02 0.25 -0.22 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.07 -0.01 -0.02 0.03 -0.02 -0.02 0.07 0.01 0.04 -0.07 0.00 -0.01 -0.08 -0.02 0.01 0.06 -0.03 0.02 0.20 0.00 0.00 -0.06 0.03 -0.04 -0.06 0.07 -0.10 -0.23 0.00 0.03 -0.08 0.01 0.08 0.02 -0.02 -0.03 0.01 0.32 -0.28 0.01 0.28 -0.18 0.17 0.29 -0.29 -0.07 0.00 -0.01 -0.03 -0.03 -0.01 0.10 -0.16 0.23 -0.15 -0.01 -0.02 0.03 -0.02 -0.02 0.10 0.08 0.08 -0.04 0.01 0.01 -0.06 0.01 0.00 0.08 0.00 -0.01 0.18 0.00 -0.01 0.16 0.01 0.00 0.03 0.01 0.00 0.03 0.00 -0.01 0.14 0.00 0.00 0.07 0.00 -0.01 0.17 0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.07 -0.06 -0.04 -0.06 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