<?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-KIMIK2156</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005493</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.5766"
                        y3="0.7595"
                        z3="-1.3854"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.0889"
                        y3="-3.4175"
                        z3="0.6907"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.5026"
                        y3="-1.6617"
                        z3="0.0073"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.9358"
                        y3="-0.7459"
                        z3="-0.9305"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4600"
                        y3="-0.3504"
                        z3="-0.6374"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.0085"
                        y3="0.7398"
                        z3="0.2588"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0276"
                        y3="-0.1996"
                        z3="-0.8692"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7136"
                        y3="-1.4072"
                        z3="-0.3637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2934"
                        y3="-2.3264"
                        z3="0.1921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.5149"
                        y3="0.8089"
                        z3="0.2109"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0262"
                        y3="-1.6287"
                        z3="-0.4031"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.1289"
                        y3="1.6250"
                        z3="-0.7265"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.2593"
                        y3="0.0548"
                        z3="1.1049"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6131"
                        y3="-2.9050"
                        z3="0.1465"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6162"
                        y3="0.2816"
                        z3="-0.2775"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.5215"
                        y3="1.6888"
                        z3="-0.7711"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.6520"
                        y3="0.1185"
                        z3="1.0603"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.2831"
                        y3="0.9355"
                        z3="0.1222"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.5198"
                        y3="1.0960"
                        z3="-0.9763"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.4086"
                        y3="0.5178"
                        z3="1.0898"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.2006"
                        y3="2.1231"
                        z3="-0.3228"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.0895"
                        y3="1.5451"
                        z3="1.7432"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.9855"
                        y3="2.3477"
                        z3="1.0368"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.9690"
                        y3="-0.4322"
                        z3="-1.6034"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.6077"
                        y3="1.7171"
                        z3="-0.0428"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.6764"
                        y3="0.6057"
                        z3="1.2976"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3827"
                        y3="-2.0918"
                        z3="0.2739"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.5447"
                        y3="2.2136"
                        z3="-1.4281"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.7781"
                        y3="-0.5832"
                        z3="1.8407"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.3737"
                        y3="-1.0623"
                        z3="-1.7908"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.7026"
                        y3="-2.9240"
                        z3="0.0239"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.2242"
                        y3="-3.7799"
                        z3="-0.3846"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.4157"
                        y3="-3.0008"
                        z3="1.2194"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.0130"
                        y3="2.3244"
                        z3="-1.5019"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.2451"
                        y3="-0.4677"
                        z3="1.7562"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.3675"
                        y3="0.9850"
                        z3="0.0874"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6976"
                        y3="0.9341"
                        z3="-2.0369"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.7193"
                        y3="-0.0871"
                        z3="1.6732"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.8980"
                        y3="2.7483"
                        z3="-0.8726"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.9224"
                        y3="1.7204"
                        z3="2.8019"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.5155"
                        y3="3.1475"
                        z3="1.5456"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" 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/c1-13(20-15-10-6-3-7-11-15)17-18(22)16(21-19(17)23)12-14-8-4-2-5-9-14/h2-11,16,20-21H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,23,16,17,21,22,12,13,19,20,6,11,10,15,5,8,7,9,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s7;s2s3s8;s6;s4s8;s10;s10;s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s3;s12;s13;s4;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10109.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=000005493.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005493</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">7 9 5 9 27 11 15 30 6 7 24 10 25 26 8 9 11 12 13 14 16 28 17 29 31 32 33 19 20 18 34 18 35 36 21 37 22 38 23 39 23 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.2197 1.2169 1.4618 1.3922 1.0152 1.3729 1.3947 1.0159 1.5141 1.5131 1.095 1.5087 1.0985 1.0988 1.478 1.4724 1.3317 1.3863 1.3864 1.5085 1.3948 1.0863 1.3949 1.0863 1.0965 1.0949 1.0951 1.4029 1.403 1.3948 1.0861 1.3949 1.0861 1.0861 1.3948 1.0875 1.395 1.0869 1.3947 1.0861 1.395 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 9 11 11 15 3 3 3 6 6 7 5 5 5 10 10 25 1 1 5 7 7 9 2 2 3 6 6 12 4 4 8 10 10 16 10 10 17 11 11 11 31 31 32 4 4 19 12 12 18 13 13 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 27 27 15 30 30 6 7 24 7 24 24 10 25 26 25 26 26 5 8 8 9 11 11 3 8 8 12 13 13 8 14 14 16 28 28 17 29 29 31 32 33 32 33 33 19 20 20 18 34 34 18 35 35 17 36 36 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">117.4852 121.4068 121.0539 128.1041 114.2453 114.5619 111.9799 100.697 107.9701 112.0287 114.0528 109.2275 112.0786 110.2365 111.236 108.3505 109.7168 104.9433 125.854 125.3316 108.8143 108.769 125.6797 125.5513 128.9346 126.8324 104.2326 119.3839 119.388 121.2281 123.8784 115.2293 120.8923 119.3917 121.1672 119.441 119.3831 121.2255 119.3913 111.1308 111.1719 111.1518 106.5492 106.6857 109.9567 120.577 120.5402 118.8829 119.9994 120.0075 119.9931 119.9982 120.0056 119.9961 119.9994 120.0028 119.9978 120.563 120.3096 119.1273 120.5467 121.5495 117.9037 120.0023 120.0095 119.9882 120.0022 120.0248 119.973 120.0029 120.0021 119.995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">9 9 9 27 27 27 5 5 27 27 15 15 30 30 11 11 30 30 3 3 3 7 7 7 24 24 24 3 3 6 6 24 24 5 5 25 25 26 26 1 1 5 5 7 7 11 11 7 7 9 9 6 6 13 13 6 6 12 12 4 4 4 8 8 8 10 10 28 28 10 10 29 29 4 4 20 20 4 4 19 19 12 12 34 34 13 13 35 35 15 15 37 37 15 15 38 38 19 19 39 39 20 20 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 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="105">6 7 24 6 7 24 2 8 2 8 8 14 8 14 19 20 19 20 10 25 26 10 25 26 10 25 26 1 8 1 8 1 8 12 13 12 13 12 13 9 11 9 11 2 3 2 3 4 14 4 14 16 28 16 28 17 29 17 29 31 32 33 31 32 33 18 34 18 34 18 35 18 35 21 37 21 37 22 38 22 38 17 36 17 36 16 36 16 36 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-119.6621 -0.4617 113.9694 62.9862 -177.8134 -63.3823 -179.4505 0.3179 -2.0889 177.6795 90.0412 -89.993 -111.1245 68.8413 179.9615 -0.0192 21.1829 -158.7978 -82.3296 156.8981 40.915 165.3841 44.6118 -71.3713 40.66 -80.1123 163.9046 -179.4606 0.4067 -60.2955 119.5717 67.0607 -113.0721 -89.9758 90.0067 31.8818 -148.1357 145.9279 -34.0896 179.6071 -0.3639 -0.261 179.7679 179.7584 -0.0166 -0.2705 179.9545 -0.0346 -179.9986 179.9991 0.0351 179.9874 0.1321 0.0053 -179.85 -179.9837 0.1383 -0.0016 -179.8796 -0.4927 -118.9931 118.166 179.4743 60.9739 -61.867 -0.0093 -179.9598 179.8484 -0.1021 0.002 -179.9745 179.8823 -0.0943 -179.9685 0.083 0.0125 -179.936 179.972 0.0319 -0.009 -179.9491 0.0098 -179.9889 179.9604 -0.0384 -0.0062 179.9925 179.9704 -0.0309 -0.0095 -179.988 179.9397 -0.0388 0.0023 -179.9946 179.9446 -0.0523 0.0026 -179.9927 179.9812 -0.0142 0.0009 179.9963 179.9978 -0.0068</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">230</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= 12791 LenP2D= 40183.</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= 8.10D-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 19 out of a maximum of 230</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">0.00106 0.00412 0.00476 0.00669 0.00831 0.01136 0.01311 0.01399 0.01605 0.01806 0.01925 0.02012 0.02086 0.02107 0.02137 0.02145 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02178 0.02181 0.02211 0.02221 0.02257 0.02289 0.02588 0.04340 0.04460 0.04833 0.05238 0.05585 0.05742 0.06777 0.07067 0.08173 0.09124 0.12658 0.14134 0.15397 0.15824 0.15963 0.15979 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16005 0.16019 0.16070 0.16273 0.16606 0.20287 0.20734 0.21733 0.21994 0.22001 0.22007 0.22087 0.22719 0.23373 0.23735 0.24269 0.24909 0.24997 0.25108 0.26003 0.28751 0.29904 0.30884 0.31689 0.32136 0.33364 0.33836 0.33872 0.34111 0.34260 0.34303 0.34542 0.35068 0.35100 0.35204 0.35247 0.35263 0.35265 0.35268 0.35270 0.35275 0.35312 0.36189 0.36846 0.41183 0.41992 0.42344 0.42911 0.43296 0.44364 0.45075 0.45166 0.45195 0.45785 0.46167 0.46443 0.46483 0.46556 0.46880 0.47754 0.49577 0.55791 0.64173 0.89067 0.96026</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.87319820D-08.</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">0.00123114 0.00000171 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000163 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.39810 2.40366 2.76698 2.63458 1.92818 2.60414 2.70826 1.93653 2.94584 2.93212 2.09579 2.87279 2.09000 2.09032 2.76518 2.83287 2.65804 2.68341 2.68274 2.86724 2.66900 2.07391 2.67234 2.07358 2.08719 2.09201 2.08659 2.67888 2.67557 2.67411 2.07107 2.67147 2.07105 2.07060 2.66433 2.07339 2.66347 2.06598 2.67186 2.07002 2.67258 2.07022 2.06933 2.00273 2.15950 2.12063 2.31131 1.98883 1.97582 1.99259 1.78944 1.94475 1.95068 1.89084 1.89266 1.95275 1.85949 1.89016 1.94353 1.93308 1.88154 2.13449 2.26294 1.88452 1.88569 2.23173 2.15817 2.16148 2.25973 1.86140 2.10419 2.11064 2.06759 2.18756 1.99070 2.10364 2.10937 2.08355 2.09022 2.10920 2.08312 2.09079 1.95615 1.92288 1.90502 1.90085 1.92015 1.85616 2.04896 2.13635 2.09330 2.09714 2.09231 2.09373 2.09659 2.09187 2.09472 2.08648 2.09821 2.09849 2.09557 2.09161 2.09578 2.08641 2.09600 2.10067 2.09836 2.08705 2.09776 2.10849 2.08084 2.09386 2.08418 2.09935 2.09966 -2.11390 -0.00088 2.02029 1.00066 3.11368 -1.14834 3.13400 0.02576 0.01878 -3.08946 0.41780 -2.77829 -2.86410 0.22299 -2.78930 0.45514 0.49181 -2.54694 -1.15481 3.00053 0.98062 3.10736 0.97952 -1.04039 1.02314 -1.10471 -3.12462 3.06777 -0.02516 -1.07384 2.11642 1.00932 -2.08361 -1.44274 1.65648 0.63613 -2.54784 2.72972 -0.45425 -3.04724 -0.03531 0.04092 3.05285 3.13640 -0.04108 0.11775 -3.05973 0.39731 -2.68651 -2.89253 0.30684 3.09932 -0.05245 -0.00092 3.13049 -3.09810 0.05647 0.00198 -3.12663 0.46192 -1.65764 2.59353 -2.73128 1.43235 -0.59968 -0.00207 3.13514 -3.13345 0.00377 -0.00005 -3.13706 3.12850 -0.00850 -3.05307 0.11132 -0.01167 -3.13046 3.04708 -0.07903 0.01087 -3.11525 0.00401 3.13973 -3.13320 0.00252 -0.00295 -3.13867 3.13404 -0.00168 0.00454 -3.13117 3.12328 -0.01243 -0.00301 3.14045 3.12306 -0.01667 0.00331 -3.13761 3.13898 -0.00193 -0.00408 3.13683 3.13563 -0.00664</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000048 0.000008 0.006895 0.001231</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.497234e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">7 9 5 9 27 11 15 30 6 7 24 10 25 26 8 9 11 12 13 14 16 28 17 29 31 32 33 19 20 18 34 18 35 36 21 37 22 38 23 39 23 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.269 1.272 1.4642 1.3942 1.0204 1.3781 1.4332 1.0248 1.5589 1.5516 1.109 1.5202 1.106 1.1061 1.4633 1.4991 1.4066 1.42 1.4196 1.5173 1.4124 1.0975 1.4141 1.0973 1.1045 1.107 1.1042 1.4176 1.4158 1.4151 1.096 1.4137 1.096 1.0957 1.4099 1.0972 1.4094 1.0933 1.4139 1.0954 1.4143 1.0955 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 9 11 11 15 3 3 3 6 6 7 5 5 5 10 10 25 1 1 5 7 7 9 2 2 3 6 6 12 4 4 8 10 10 16 10 10 17 11 11 11 31 31 32 4 4 19 12 12 18 13 13 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 27 27 15 30 30 6 7 24 7 24 24 10 25 26 25 26 26 5 8 8 9 11 11 3 8 8 12 13 13 8 14 14 16 28 28 17 29 29 31 32 33 32 33 33 19 20 20 18 34 34 18 35 35 17 36 36 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">114.7482 123.73 121.5032 132.4283 113.9516 113.2062 114.1669 102.5273 111.426 111.7656 108.337 108.4413 111.8844 106.5412 108.2982 111.3561 110.7574 107.8045 122.2975 129.6568 107.9748 108.0422 127.869 123.654 123.8434 129.4732 106.6505 120.5613 120.9311 118.4645 125.3381 114.0585 120.5299 120.8579 119.3786 119.761 120.848 119.3541 119.7937 112.0792 110.1729 109.1493 108.911 110.0166 106.3502 117.3967 122.4036 119.9375 120.1573 119.8804 119.9618 120.1257 119.8555 120.0183 119.5463 120.2185 120.2343 120.067 119.8406 120.0795 119.5425 120.0917 120.3598 120.2273 119.5794 120.1925 120.8077 119.2231 119.9692 119.4145 120.2839 120.3016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">9 9 9 27 27 27 5 5 27 27 15 15 30 30 11 11 30 30 3 3 3 7 7 7 24 24 24 3 3 6 6 24 24 5 5 25 25 26 26 1 1 5 5 7 7 11 11 7 7 9 9 6 6 13 13 6 6 12 12 4 4 4 8 8 8 10 10 28 28 10 10 29 29 4 4 20 20 4 4 19 19 12 12 34 34 13 13 35 35 15 15 37 37 15 15 38 38 19 19 39 39 20 20 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">6 7 24 6 7 24 2 8 2 8 8 14 8 14 19 20 19 20 10 25 26 10 25 26 10 25 26 1 8 1 8 1 8 12 13 12 13 12 13 9 11 9 11 2 3 2 3 4 14 4 14 16 28 16 28 17 29 17 29 31 32 33 31 32 33 18 34 18 34 18 35 18 35 21 37 21 37 22 38 22 38 17 36 17 36 16 36 16 36 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-121.1177 -0.0503 115.7539 57.3335 178.4009 -65.7949 179.5652 1.4762 1.076 -177.0131 23.9383 -159.1841 -164.101 12.7766 -159.815 26.0774 28.1784 -145.9292 -66.166 171.9175 56.1851 178.0389 56.1223 -59.61 58.6214 -63.2951 -179.0275 175.7702 -1.4416 -61.5263 121.2618 57.8296 -119.3823 -82.6628 94.9092 36.4478 -145.9802 156.4016 -26.0264 -174.5938 -2.0233 2.3448 174.9152 179.7026 -2.3535 6.7465 -175.3096 22.7641 -153.9256 -165.7297 17.5805 177.5781 -3.005 -0.0528 179.3641 -177.5082 3.2357 0.1137 -179.1425 26.466 -94.9756 148.598 -156.4909 82.0675 -34.3589 -0.1188 179.6304 -179.5334 0.2157 -0.0031 -179.74 179.2498 -0.4871 -174.9283 6.3781 -0.6687 -179.3623 174.585 -4.528 0.6226 -178.4904 0.2296 179.8932 -179.5193 0.1442 -0.1693 -179.8327 179.5672 -0.0962 0.2603 -179.4028 178.9507 -0.7124 -0.1724 179.9343 178.9381 -0.9551 0.1894 -179.7716 179.8505 -0.1106 -0.2339 179.7272 179.6586</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.5766"
                                 y3="0.7595"
                                 z3="-1.3854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.0889"
                                 y3="-3.4175"
                                 z3="0.6907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.5026"
                                 y3="-1.6617"
                                 z3="0.0073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.9358"
                                 y3="-0.7459"
                                 z3="-0.9305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4600"
                                 y3="-0.3504"
                                 z3="-0.6374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.0085"
                                 y3="0.7398"
                                 z3="0.2588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0276"
                                 y3="-0.1996"
                                 z3="-0.8692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.7136"
                                 y3="-1.4072"
                                 z3="-0.3637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2934"
                                 y3="-2.3264"
                                 z3="0.1921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.5149"
                                 y3="0.8089"
                                 z3="0.2109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0262"
                                 y3="-1.6287"
                                 z3="-0.4031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.1289"
                                 y3="1.6250"
                                 z3="-0.7265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.2593"
                                 y3="0.0548"
                                 z3="1.1049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6131"
                                 y3="-2.9050"
                                 z3="0.1465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6162"
                                 y3="0.2816"
                                 z3="-0.2775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.5215"
                                 y3="1.6888"
                                 z3="-0.7711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.6520"
                                 y3="0.1185"
                                 z3="1.0603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.2831"
                                 y3="0.9355"
                                 z3="0.1222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.5198"
                                 y3="1.0960"
                                 z3="-0.9763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.4086"
                                 y3="0.5178"
                                 z3="1.0898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.2006"
                                 y3="2.1231"
                                 z3="-0.3228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.0895"
                                 y3="1.5451"
                                 z3="1.7432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.9855"
                                 y3="2.3477"
                                 z3="1.0368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.9690"
                                 y3="-0.4322"
                                 z3="-1.6034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.6077"
                                 y3="1.7171"
                                 z3="-0.0428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.6764"
                                 y3="0.6057"
                                 z3="1.2976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3827"
                                 y3="-2.0918"
                                 z3="0.2739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.5447"
                                 y3="2.2136"
                                 z3="-1.4281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.7781"
                                 y3="-0.5832"
                                 z3="1.8407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.3737"
                                 y3="-1.0623"
                                 z3="-1.7908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.7026"
                                 y3="-2.9240"
                                 z3="0.0239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.2242"
                                 y3="-3.7799"
                                 z3="-0.3846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.4157"
                                 y3="-3.0008"
                                 z3="1.2194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.0130"
                                 y3="2.3244"
                                 z3="-1.5019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.2451"
                                 y3="-0.4677"
                                 z3="1.7562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.3675"
                                 y3="0.9850"
                                 z3="0.0874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.6976"
                                 y3="0.9341"
                                 z3="-2.0369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.7193"
                                 y3="-0.0871"
                                 z3="1.6732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.8980"
                                 y3="2.7483"
                                 z3="-0.8726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.9224"
                                 y3="1.7204"
                                 z3="2.8019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.5155"
                                 y3="3.1475"
                                 z3="1.5456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" 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/c1-13(20-15-10-6-3-7-11-15)17-18(22)16(21-19(17)23)12-14-8-4-2-5-9-14/h2-11,16,20-21H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,23,16,17,21,22,12,13,19,20,6,11,10,15,5,8,7,9,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s7;s2s3s8;s6;s4s8;s10;s10;s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s3;s12;s13;s4;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4926323 0.1240232 0.1087484</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <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">1.13248 0.85915 0.97795 0.84049 1.29491 1.11290 0.98501 0.36787 0.25737 0.30730 1.13242 0.85925 0.96841 0.84495 1.30227 1.06316 1.05178 0.42492 0.23118 0.34496 1.15915 0.83113 0.82177 0.72162 0.98416 0.99874 1.13712 0.18672 0.16194 0.40052 1.15893 0.83124 0.80850 0.73248 1.08580 1.07271 1.02284 0.26382 0.22830 0.24346 1.17428 0.81395 0.73802 0.57029 0.92983 0.79814 0.90828 0.07584 0.01739 0.15191 1.17419 0.81409 0.72306 0.69264 0.88589 0.91166 0.91428 0.09266 0.18617 0.19520 1.17450 0.81361 0.78750 0.35442 0.92209 0.86072 0.73294 0.06965 0.11184 0.14608 1.17422 0.81378 0.74909 0.43185 0.93562 0.89540 0.83668 -0.03845 -0.00183 0.18006 1.17442 0.81390 0.78952 0.16503 0.88355 0.87203 0.78718 0.17244 0.09135 0.15389 1.17435 0.81388 0.75856 0.35325 0.90967 0.83846 0.86472 -0.16984 0.01053 -0.04914 1.17441 0.81382 0.76730 0.36621 0.93391 0.87483 0.74723 -0.00664 0.03181 0.12788 1.17434 0.81401 0.75193 0.53485 0.93362 0.84123 0.86748 0.09904 0.20514 0.20413 1.17433 0.81402 0.75170 0.52635 0.93276 0.84209 0.86997 0.07780 0.24036 0.20457 1.17416 0.81422 0.72787 0.70466 0.92544 0.89695 0.92885 0.20114 0.15621 0.23080 1.17438 0.81405 0.77160 0.27164 0.83893 0.82494 0.92153 0.03504 0.01094 -0.16313 1.17439 0.81410 0.75712 0.50535 0.92927 0.83254 0.86134 0.00863 0.18608 0.16020 1.17438 0.81410 0.75641 0.50884 0.93196 0.83146 0.86044 0.03475 0.17194 0.15354 1.17438 0.81414 0.75532 0.51877 0.94676 0.82844 0.85190 0.14642 0.12399 0.08371 1.17428 0.81411 0.74653 0.52558 0.86154 0.86859 0.92413 0.17842 0.15033 0.20255 1.17428 0.81409 0.75010 0.49695 0.86714 0.88767 0.90083 0.22749 0.16820 0.08559 1.17439 0.81413 0.75772 0.49833 0.83886 0.86046 0.92199 0.19240 0.12790 0.01962 1.17439 0.81410 0.75667 0.51071 0.83052 0.85402 0.93618 0.12248 0.07661 0.15607 1.17434 0.81418 0.75151 0.50684 0.84945 0.87602 0.91204 0.17094 0.18913 0.02262 0.51515 0.18954 0.51211 0.23415 0.51307 0.25128 0.49426 0.17684 0.51990 0.22745 0.52089 0.22931 0.49819 0.20314 0.51308 0.25504 0.50695 0.23686 0.50492 0.23310 0.52051 0.24599 0.52072 0.24487 0.52010 0.24394 0.51993 0.25127 0.52009 0.24282 0.52075 0.25061 0.52095 0.25201 0.52062 0.25020</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5037 -0.0031 -0.9054</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7552</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.4652 -143.7883 -127.0972</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3226 -3.8549 4.7131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.3183 -15.0047 1.6864 -3.3226 -3.8549 4.7131</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-89.7229 51.7287 -4.0749 19.6308 5.1833 -32.9329 14.5126 0.1279 -23.4369 30.8564</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9829.1496 -2419.4753 -705.4492 81.4505 -190.6766 16.7657 68.3646 -9.1076 24.3282 -1957.1297 -1757.5689 -479.7405 -91.1151 44.2937 19.0149</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.973741"
                                 y3="0.79598"
                                 z3="-1.297375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.346098"
                                 y3="-3.544269"
                                 z3="0.43497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.460284"
                                 y3="-1.568116"
                                 z3="-0.189675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.304175"
                                 y3="-1.157167"
                                 z3="-0.428018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.200456"
                                 y3="-0.21651"
                                 z3="-0.689276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.721036"
                                 y3="0.919447"
                                 z3="0.242753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.346004"
                                 y3="-0.19522"
                                 z3="-0.813766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.853767"
                                 y3="-1.488812"
                                 z3="-0.35555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.321164"
                                 y3="-2.349126"
                                 z3="0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.238771"
                                 y3="0.930915"
                                 z3="0.328788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.180873"
                                 y3="-1.954126"
                                 z3="-0.382478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.014033"
                                 y3="1.569616"
                                 z3="-0.674919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.914974"
                                 y3="0.262185"
                                 z3="1.3828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.475133"
                                 y3="-3.441578"
                                 z3="-0.437512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.544454"
                                 y3="0.198754"
                                 z3="-0.030948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.425333"
                                 y3="1.540508"
                                 z3="-0.628231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.327874"
                                 y3="0.229699"
                                 z3="1.432402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.088037"
                                 y3="0.867562"
                                 z3="0.425533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.664684"
                                 y3="0.856043"
                                 z3="-0.59897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.786794"
                                 y3="0.839129"
                                 z3="0.979249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.016286"
                                 y3="2.151909"
                                 z3="-0.168936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.14728"
                                 y3="2.134247"
                                 z3="1.402649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.257956"
                                 y3="2.799469"
                                 z3="0.833404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.635736"
                                 y3="-0.066915"
                                 z3="-1.698299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.333938"
                                 y3="1.868977"
                                 z3="-0.171671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.272647"
                                 y3="0.779803"
                                 z3="1.244256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.391757"
                                 y3="-1.921157"
                                 z3="0.031313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.506789"
                                 y3="2.099944"
                                 z3="-1.490937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.330321"
                                 y3="-0.224172"
                                 z3="2.173805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.157545"
                                 y3="-1.656065"
                                 z3="-0.698212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.479553"
                                 y3="-3.680875"
                                 z3="-0.045355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.400405"
                                 y3="-3.807223"
                                 z3="-1.479755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.705301"
                                 y3="-3.984647"
                                 z3="0.138367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.007929"
                                 y3="2.044024"
                                 z3="-1.408093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.833129"
                                 y3="-0.287661"
                                 z3="2.255911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.18287"
                                 y3="0.845838"
                                 z3="0.463689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.244431"
                                 y3="0.362635"
                                 z3="-1.389077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.937308"
                                 y3="0.324759"
                                 z3="1.436453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.877568"
                                 y3="2.656301"
                                 z3="-0.620263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.556747"
                                 y3="2.625277"
                                 z3="2.183874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.527971"
                                 y3="3.807416"
                                 z3="1.16545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" 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/c1-13(20-15-10-6-3-7-11-15)17-18(22)16(21-19(17)23)12-14-8-4-2-5-9-14/h2-11,16,20-21H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,23,16,17,21,22,12,13,19,20,6,11,10,15,5,8,7,9,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s7;s2s3s8;s6;s4s8;s10;s10;s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s3;s12;s13;s4;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.856002 0.000000 3.569374 2.353035 0.000000 3.162513 4.446065 4.788085 0.000000 2.474279 3.614947 1.464224 4.609207 0.000000 3.106294 4.674630 2.538298 5.478596 1.558871 0.000000 1.269019 3.640670 2.353086 3.134473 1.551609 2.575144 0.000000 2.474208 2.507888 2.321344 2.473810 2.439254 3.575933 1.463273 0.000000 3.640407 1.271961 1.394160 3.840227 2.407652 3.563983 2.397334 1.499089 0.000000 4.517507 5.329738 3.110784 6.909630 2.551032 1.520215 3.927368 4.803360 4.402155 0.000000 3.139631 3.095538 3.666634 1.378051 3.814029 4.886024 2.578082 1.406574 2.561790 6.180769 0.000000 5.085652 6.390416 4.074611 7.813608 3.332667 2.553953 4.705725 5.757730 5.426768 1.419999 7.132961 0.000000 5.600698 5.303241 3.442119 7.576921 3.448370 2.558332 4.815605 5.369241 4.652482 1.419645 6.722172 2.439958 0.000000 4.577165 2.954846 4.365638 2.430213 4.896367 6.090086 3.900462 2.539457 3.033884 7.235649 1.517278 8.202299 7.606897 0.000000 2.927299 5.418828 5.309843 1.433151 4.808327 5.321625 3.316339 3.192654 4.629868 6.832101 2.572512 7.708741 7.592481 3.815857 0.000000 6.476900 7.265259 5.057419 9.139029 4.576071 3.855664 6.029552 6.976979 6.448016 2.463441 8.374200 1.412372 2.821265 9.342105 9.089231 0.000000 6.890770 6.328966 4.563061 8.938503 4.662209 3.860090 6.117084 6.660536 5.811047 2.464552 8.027712 2.821764 1.414143 8.823932 8.992249 2.444161 0.000000 7.269267 7.241147 5.265653 9.645813 5.128982 4.371132 6.637940 7.372329 6.617000 2.851611 8.774376 2.450585 2.450518 9.625041 9.666465 1.415080 1.413683 0.000000 3.756918 6.748312 6.599948 2.435821 5.963086 6.441269 4.449976 4.481148 5.957430 7.958075 3.756758 8.708335 8.825566 4.825945 1.417601 10.113249 10.216164 10.801423 0.000000 2.910676 5.415296 5.019850 2.496654 4.449327 4.568305 3.200349 3.307203 4.558796 6.061267 3.166025 7.037125 6.738651 4.519823 1.415848 8.397318 8.150128 8.892133 2.453066 0.000000 4.410678 7.846420 7.468934 3.734760 6.672933 6.861484 5.266531 5.533194 6.984006 8.359696 4.994466 9.063208 9.259932 6.149527 2.449519 10.469583 10.642406 11.194147 1.409901 2.830610 0.000000 3.715556 6.736886 6.121490 3.769531 5.367031 5.149913 4.264511 4.634438 5.839279 6.586565 4.564582 7.477935 7.306193 5.909974 2.441122 8.829875 8.686566 9.372851 2.818297 1.409449 2.442002 0.000000 4.397755 7.848508 7.267790 4.260969 6.419419 6.295371 5.194680 5.602809 6.940486 7.742548 5.328162 8.497846 8.575339 6.613952 2.831944 9.873573 9.942367 10.532720 2.448271 2.455305 1.413890 1.414271 0.000000 2.777535 4.278550 2.135494 5.215839 1.109042 2.178961 2.173972 3.165816 3.134005 2.770283 4.456394 3.062979 3.846610 5.466002 5.448395 4.253223 4.849861 5.020647 6.461863 5.248709 7.177153 6.110502 7.025758 0.000000 2.782789 5.535980 3.439461 5.543947 2.152902 1.105983 2.737772 4.011809 4.341393 2.181469 5.197543 2.743316 3.414660 6.540771 5.158309 4.129873 4.605627 4.894991 6.098532 4.400640 6.356524 4.757118 5.757193 2.483818 0.000000 3.392110 4.495669 2.757552 5.243630 2.176327 1.106148 2.793950 3.496804 3.498975 2.174066 4.695470 3.438348 2.696111 5.890184 5.016794 4.618407 4.096691 4.885283 6.217331 4.068515 6.590179 4.625512 5.902154 3.083407 1.787430 0.000000 4.524912 2.642377 1.020351 5.765268 2.200970 2.926364 3.344900 3.296971 2.114586 2.990023 4.591433 3.913571 2.985581 5.120362 6.303690 4.649807 3.900002 4.647025 7.609433 5.944339 8.456304 7.000557 8.194288 2.646004 3.940215 3.165253 0.000000 4.670432 6.749535 4.397286 7.624158 3.365678 2.754662 4.535454 5.760445 5.671540 2.179417 7.072033 1.097466 3.435453 8.222017 7.447557 2.176705 3.919193 3.443031 8.313595 6.877547 8.625148 7.256077 8.135303 2.870386 2.552467 3.770337 4.441823 0.000000 5.622700 4.790844 3.299888 7.187246 3.568419 2.761634 4.737276 5.050104 4.277192 2.178691 6.316691 3.435165 1.097293 7.132600 7.232035 3.918491 2.178508 3.442867 8.530842 6.322711 8.988884 6.936580 8.277743 4.229603 3.723986 2.471042 2.889798 4.343154 0.000000 4.063019 5.013204 5.641485 1.024766 5.548024 6.486632 4.083536 3.325708 4.585537 7.902701 2.023798 8.785229 8.554289 2.467089 2.064335 10.102204 9.902969 10.611477 2.564708 3.304365 3.939319 4.449800 4.712507 6.089965 6.546721 6.260481 6.595138 8.571932 8.146591 0.000000 5.280992 3.858105 5.374623 2.558572 5.858237 6.949252 4.749671 3.434546 4.027541 8.157479 2.186752 9.171577 8.500964 1.104495 3.880199 10.339225 9.749211 10.604187 4.721721 4.686168 6.033091 6.001897 6.585818 6.477585 7.347551 6.644107 6.129826 9.182404 7.952852 2.232879 0.000000 4.822667 3.358362 4.645732 2.990944 5.146288 6.503439 4.208405 3.005155 3.423988 7.584266 2.164759 8.408518 8.039796 1.107046 4.410867 9.516591 9.192589 9.876101 5.258212 5.271109 6.638700 6.645836 7.242208 5.507095 6.919223 6.477064 5.367065 8.354022 7.682967 2.885451 1.799452 0.000000 5.044891 2.118995 3.996018 3.297246 4.829831 5.983379 4.136907 2.682956 2.607784 6.974443 2.149526 8.013866 7.153439 1.104175 4.572963 9.053229 8.300650 9.184906 5.721354 5.014531 6.979568 6.412376 7.281714 5.466670 6.602878 5.726356 4.588609 8.175741 6.606184 3.483627 1.809420 1.770019 0.000000 7.093207 8.165919 5.934069 9.895628 5.360831 4.729420 6.763128 7.789201 7.322757 3.453115 9.170254 2.176747 3.917205 10.148705 9.825964 1.095961 3.438409 2.180061 10.768967 9.192297 11.094163 9.577383 10.534866 4.863780 4.837930 5.572801 5.556190 2.503137 5.014408 10.841192 11.164400 10.244135 9.911121 0.000000 7.754586 6.635423 5.171289 9.562941 5.490068 4.734894 6.900228 7.278536 6.302298 3.453900 8.600142 3.917697 2.178066 9.285954 9.664646 3.439008 1.095953 2.179404 10.939035 8.786501 11.381617 9.340313 10.648188 5.770842 5.548600 4.791756 4.411370 5.015116 2.504959 10.507756 10.175253 9.702247 8.659077 4.346520 0.000000 8.344707 8.124981 6.245162 10.713789 6.184431 5.466796 7.707116 8.408881 7.583237 3.947322 9.809968 3.444098 3.444496 10.605240 10.758199 2.182611 2.181522 1.095713 11.895120 9.982988 12.285171 10.452447 11.612315 6.023123 5.971641 5.961911 5.549592 4.348209 4.348741 11.671098 11.594719 10.828994 10.121215 2.513903 2.513698 0.000000 4.293598 7.060103 7.079518 2.645378 6.508587 7.175698 4.963544 4.875855 6.345077 8.674025 3.970644 9.364079 9.570167 4.800679 2.182039 10.761512 10.943128 11.487932 1.097190 3.446156 2.177681 3.915403 3.442486 6.900495 6.857557 7.041362 8.095961 8.922581 9.304023 2.394529 4.611980 5.048210 5.810111 11.377303 11.679947 12.573942 0.000000 2.936720 4.602857 4.215555 2.746030 3.828480 3.893849 2.804659 2.770266 3.783220 5.327865 2.925944 6.436305 5.852863 4.241025 2.179922 7.742703 7.265805 8.106957 3.444385 1.093270 3.923755 2.177021 3.445761 4.769352 3.958753 3.247740 5.075369 6.431103 5.347236 3.661954 4.540856 5.078583 4.506643 8.612439 7.837491 9.186699 4.349955 0.000000 5.288364 8.848424 8.477924 4.604547 7.639125 7.842210 6.226301 6.518482 7.991479 9.326591 5.914232 9.951264 10.278032 6.985277 3.439513 11.357845 11.647479 12.143681 2.170823 3.925995 1.095406 3.437904 2.181006 8.063982 7.268214 7.623861 9.474145 9.441068 10.044360 4.643389 6.800059 7.389624 7.879437 11.927305 12.412886 13.229806 2.500568 5.019145 0.000000 4.239259 7.039067 6.273342 4.656985 5.517908 4.997723 4.672090 5.125870 6.147750 6.316663 5.262924 7.243084 6.936072 6.609467 3.430599 8.532189 8.274705 8.995199 3.913797 2.166648 3.436441 1.095515 2.179042 6.316334 4.610641 4.353494 7.056293 7.109618 6.540415 5.403598 6.751932 7.404301 6.971381 9.305576 8.881465 10.049157 5.010905 2.496943 4.346493 0.000000 5.269421 8.850843 8.160387 5.355735 7.242021 6.945634 6.117780 6.622933 7.923041 8.324455 6.410952 9.020008 9.159652 7.702697 3.926972 10.364576 10.488518 11.040373 3.441289 3.446316 2.181683 2.182216 1.095043 7.823221 6.317232 6.543685 9.054582 8.633031 8.889502 5.784469 7.657658 8.337048 8.350964 10.988078 11.194247 12.099885 4.348038 4.349009 2.516992 2.514033 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4437537 0.1381612 0.1140644</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= 250 252 252 252 252 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="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= 12924 LenP2D= 40684.</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= 9.32D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-992.995300317708</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.132460829553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137160511845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.227122159483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094661329930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.599153992033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.627968167450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.394747089339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.795593097307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.441267198976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046520109636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443616733641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002349534665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443667806513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051072873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443679613284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011806771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443605978074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073635210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443605959123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443606378679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000419555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443606491791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443606525907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443606527855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443606528094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443606528167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.443606528133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-993.443606528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.901474190747e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.868349512177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.107798252761e+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=640285952.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      235688 IEndB=      235688 NGot=  2818572288 MDV=  2187803285</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2187803285 LenY=  2187732088</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">-5.91594210e-01 -1.22877258e-03 -3.56221045e-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">0.015683166 0.051588582 -0.025688652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000905046 -0.063614861 0.030805670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014415262 -0.016681775 0.006775725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026442571 0.020120039 -0.027706697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004315008 -0.018429628 0.004812676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008013625 0.020959899 0.004014428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003757246 -0.033119575 0.013108580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029010949 0.019612178 0.001227808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007109010 0.055464045 -0.025421970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031394694 -0.000625262 0.004836228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021077646 -0.035179002 0.020224591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007252351 0.008856036 -0.012191880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009508264 -0.009798793 0.009552787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010646226 -0.007307189 -0.007514525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012272850 -0.000805894 0.002212840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005442370 0.007224049 -0.009401745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007771242 -0.007647241 0.008010694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013735012 0.000134242 0.000055907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006215559 0.000532807 -0.012497497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007117244 -0.001822020 0.013371025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003550631 0.000398566 -0.005101623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001783350 0.000417302 0.003995898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008424689 0.013479630 0.009528013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005870033 0.008709582 -0.006989179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004613320 0.002570404 -0.005837399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004202967 -0.005918642 0.002229815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005038360 -0.002652749 0.001661895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005502029 0.003333641 -0.002930972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004880080 -0.002417670 0.005040792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005204604 -0.002279719 -0.005656890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005502733 0.004574541 -0.001666553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006373946 -0.007314583 0.004376500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006058541 -0.004776903 0.003701210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003301397 0.004063772 -0.004255364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004002745 -0.003394375 0.004314734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006640566 0.000457928 -0.000031655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000780263 -0.001670901 -0.006757992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004803499 -0.005659872 0.000324757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003892806 0.003314451 -0.003967781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001354030 0.000400246 0.006397368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003253980 0.004904714 0.003038436</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063614861</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014157500</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">-993.495722707506</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495902838898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180131392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495897094314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005744584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495903903803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006809489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.496007674950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103771147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.496007671521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.496007957461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.496008140123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.496008172838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.496008174179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.496008174283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.496008174308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-993.496008174</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.884984577796e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.868396840866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.108963139564e+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=640285952.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      235688 IEndB=      235688 NGot=  2818572288 MDV=  2187803285</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2187803285 LenY=  2187732088</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">-18.740795 -18.725034 -14.064128 -14.016790 -9.996615 -9.987641 -9.976744 -9.962600 -9.947207 -9.919232 -9.916567 -9.914876 -9.913929 -9.912983 -9.911238 -9.910239 -9.909703 -9.909601 -9.908402 -9.908121 -9.907708 -9.907288 -9.901937 -0.940998 -0.930809 -0.900840 -0.854454 -0.784300 -0.780713 -0.735670 -0.715517 -0.689777 -0.685221 -0.676636 -0.663952 -0.656661 -0.605340 -0.587827 -0.566973 -0.557276 -0.548896 -0.528337 -0.512411 -0.504056 -0.493140 -0.464720 -0.456475 -0.449705 -0.428369 -0.423908 -0.408829 -0.406145 -0.402142 -0.401842 -0.393987 -0.391289 -0.383281 -0.375579 -0.371782 -0.363129 -0.359220 -0.350615 -0.348783 -0.341934 -0.335073 -0.329883 -0.325426 -0.319284 -0.316703 -0.313880 -0.302056 -0.299201 -0.295618 -0.236018 -0.231838 -0.229468 -0.226287 -0.209501 -0.204650 -0.195272 -0.185736 -0.092371 -0.044832 -0.044171 -0.041814 -0.032817 -0.024181 0.038367 0.062517 0.071604 0.080271 0.087443 0.095391 0.099752 0.105322 0.109117 0.111370 0.125208 0.126635 0.128479 0.129590 0.132872 0.136198 0.140812 0.142302 0.146566 0.152420 0.158675 0.168443 0.176953 0.178136 0.182989 0.193580 0.196670 0.209787 0.210947 0.221174 0.225178 0.231672 0.239460 0.243298 0.251019 0.254855 0.262199 0.264695 0.272406 0.274080 0.280780 0.284473 0.286985 0.291312 0.296611 0.306261 0.311635 0.320049 0.325006 0.334651 0.336512 0.339825 0.344020 0.350679 0.351877 0.356576 0.362169 0.365860 0.367196 0.370333 0.374599 0.380890 0.385972 0.392022 0.393439 0.396249 0.402218 0.410051 0.411783 0.425335 0.425970 0.431960 0.435632 0.438619 0.446346 0.453379 0.460635 0.468271 0.475739 0.481150 0.492817 0.494360 0.504152 0.514627 0.519879 0.525917 0.540044 0.561938 0.567472 0.576347 0.584629 0.593441 0.607536 0.611526 0.619573 0.622164 0.628987 0.644956 0.660306 0.663803 0.674043 0.690196 0.699358 0.711960 0.719797 0.749865 0.756612 0.782426 0.797467 0.804214 0.832865 0.841403 0.850808 0.867935 0.874215 0.892211 0.897440 0.907228 0.916328 0.918349 0.933756 0.941384 0.946205 0.959985 0.970819 0.993482 1.014500 1.016838 1.035519 1.044490 1.062181 1.068102 1.087657 1.098630 1.105159 1.117655 1.140761 1.151866 1.161715 1.174011 1.183138 1.203961 1.224219 1.236173 1.256686 1.271348 1.294944 1.314352 1.325728 1.394575 1.458202 1.484941 1.496233 1.532658 1.704023 1.789289 22.285632 22.314455 22.383729 22.527013 22.532726 22.545783 22.550826 22.555379 22.572843 22.616567 22.627383 22.638454 22.656469 22.667549 22.675301 22.686535 22.726162 22.765862 22.774454 31.496444 31.509581 41.568283 41.603631</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">29.116790 29.117742 22.044667 22.044953 15.957000 15.957212 15.954596 15.956822 15.957323 15.955513 15.954638 15.956134 15.954434 15.955899 15.952497 15.956206 15.956027 15.955780 15.956285 15.955997 15.954954 15.954941 15.954464 2.391163 2.607480 1.923380 2.066446 1.532633 1.488012 1.641600 1.546542 1.668181 1.608931 1.603532 1.691097 1.587249 1.484502 1.650484 1.540282 1.495006 1.428560 1.482636 1.494902 1.627356 1.346280 1.104975 1.338405 1.274697 1.336104 1.404914 1.355391 1.414924 1.286128 1.357202 1.325326 1.202415 1.185353 1.197712 1.420338 1.292540 1.833533 1.488284 1.247343 1.578546 1.862826 1.566334 1.418859 1.348377 1.225857 1.325217 1.401006 1.380113 1.468753 1.300623 1.300388 1.136741 1.299899 1.997281 2.233917 1.659699 2.292085 1.780317 1.481426 1.488215 1.384725 1.656347 1.903711 1.309658 1.918080 1.275935 1.293855 1.512096 1.453843 1.516945 1.400720 1.196349 1.340324 1.341028 1.239846 1.302752 1.167050 1.179608 1.209222 1.268636 1.376444 1.280638 1.285930 1.344945 1.349765 1.352248 1.428760 1.436491 2.003686 1.616753 1.549998 1.339339 1.137767 1.437842 1.541328 1.209632 1.460386 1.380749 1.448851 1.260294 1.564697 1.456668 1.530268 1.416424 1.631557 1.546216 1.982776 1.525111 1.415467 1.466193 1.546238 1.507285 1.484608 1.742165 1.631062 1.814407 1.958161 1.873793 1.985757 2.179206 1.731508 1.788130 1.647794 1.719929 1.673951 1.789373 1.606991 1.942334 1.652924 2.194686 1.845194 1.902624 1.995800 1.895434 1.950005 2.083774 1.958013 2.112888 2.082247 1.818225 2.318938 2.058977 2.203503 2.158117 2.013019 2.580005 1.932407 2.283244 2.041346 2.161076 2.164647 2.049325 2.488542 2.455832 2.026610 2.133242 2.259944 3.182821 3.275462 2.047610 2.198629 1.965368 1.829239 1.966791 2.434082 2.354168 2.666975 2.356418 2.614753 2.528991 2.564372 2.662272 2.670096 2.845971 2.654092 2.612955 2.726087 2.862367 2.787690 2.761463 2.901334 2.927120 2.991547 2.854219 2.877092 2.848564 2.886027 2.890898 2.833351 2.837882 2.875070 3.053867 2.959940 2.909922 3.010615 2.718502 2.948641 2.789635 2.710568 2.876406 2.615144 2.787290 2.591498 2.673831 2.775637 2.751916 2.785283 2.812061 2.738124 2.731473 2.749536 2.718078 2.885428 3.494756 3.109413 3.233559 3.549160 5.179407 5.284896 57.410415 57.408601 57.410600 57.414854 57.408064 57.405923 57.406207 57.402413 57.411087 57.397599 57.392265 57.398266 57.385858 57.392741 57.394450 57.393837 57.390761 57.382118 57.381650 80.072431 80.071409 105.843604 105.840929</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.884984577796D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11589.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:46:45.000+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">-0.135433 -0.223301 -0.402864 -0.448082 -0.177933 -0.589832 0.026637 0.023583 0.096678 0.495559 0.169239 -0.425763 -0.433952 -0.760310 0.500081 -0.229017 -0.237818 -0.243822 -0.446073 -0.372329 -0.205801 -0.231742 -0.267077 0.295308 0.253737 0.235648 0.328894 0.252649 0.249803 0.298674 0.231883 0.256195 0.261971 0.233505 0.234411 0.235957 0.228804 0.237084 0.228641 0.227033 0.229177</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"
                               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>
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                        <matrix cols="266"
                                dataType="xsd:double"
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                           <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">1.13254 0.85912 0.97644 0.86239 1.26410 1.09637 1.00615 0.38024 0.28954 0.34442 1.13250 0.85922 0.96890 0.86367 1.29853 1.02794 1.05660 0.46024 0.24341 0.38165 1.15915 0.83116 0.82099 0.72448 0.98240 0.97967 1.15479 0.19034 0.13377 0.42421 1.15914 0.83109 0.82386 0.76278 0.98941 0.99703 1.12846 0.16771 0.15437 0.44052 1.17436 0.81400 0.73252 0.60028 0.90016 0.78699 0.91030 0.07304 0.00953 0.17600 1.17426 0.81412 0.72252 0.70209 0.87343 0.89670 0.90881 0.09518 0.18000 0.20961 1.17456 0.81373 0.78025 0.37474 0.89298 0.85630 0.73562 0.06076 0.07473 0.15893 1.17419 0.81402 0.73333 0.45609 0.88397 0.89454 0.88004 -0.01869 -0.01145 0.25008 1.17454 0.81396 0.78717 0.23331 0.87537 0.85484 0.75733 0.18435 0.06424 0.16435 1.17442 0.81395 0.75581 0.40250 0.89991 0.80324 0.87225 -0.16502 0.07894 -0.12536 1.17449 0.81392 0.77095 0.34562 0.88911 0.90137 0.72483 0.01737 -0.07762 0.15532 1.17439 0.81405 0.75140 0.55467 0.92138 0.81173 0.87898 0.06590 0.22488 0.20018 1.17440 0.81404 0.75117 0.55677 0.92281 0.80704 0.88111 0.08934 0.24238 0.18963 1.17415 0.81428 0.72140 0.74757 0.95006 0.86153 0.93844 0.22811 0.14595 0.24081 1.17440 0.81408 0.76800 0.30776 0.90072 0.80234 0.86314 -0.03978 -0.06204 -0.03291 1.17442 0.81415 0.75585 0.52306 0.92096 0.80252 0.87862 0.02900 0.20094 0.13001 1.17442 0.81415 0.75579 0.52205 0.91853 0.80216 0.88125 0.01672 0.20409 0.13983 1.17442 0.81418 0.75492 0.53521 0.93808 0.79982 0.86467 0.14134 0.16750 0.05025 1.17435 0.81410 0.74904 0.55359 0.86987 0.90187 0.85459 0.16337 0.15011 0.21212 1.17436 0.81404 0.75519 0.52392 0.88261 0.90230 0.83487 0.18173 0.09104 0.15619 1.17442 0.81416 0.75700 0.51882 0.87511 0.88937 0.83879 0.16419 0.03931 0.12595 1.17442 0.81414 0.75695 0.52487 0.86362 0.88905 0.85119 0.10612 0.05059 0.18657 1.17441 0.81419 0.75487 0.53221 0.85596 0.91121 0.83828 0.07988 0.16246 0.12533 0.51111 0.22008 0.50793 0.24848 0.51172 0.27219 0.48813 0.17755 0.51564 0.24600 0.51556 0.23990 0.49708 0.19531 0.51026 0.28251 0.50294 0.24687 0.49160 0.18226 0.51601 0.25801 0.51595 0.25647 0.51574 0.25469 0.51483 0.25443 0.51528 0.22723 0.51579 0.25620 0.51579 0.25730 0.51548 0.25450</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">-0.211299 -0.292656 -0.400965 -0.454364 -0.177176 -0.576723 0.077412 -0.056123 0.090542 0.489353 0.284636 -0.397555 -0.428692 -0.822284 0.504301 -0.229515 -0.228992 -0.240399 -0.443009 -0.316248 -0.197125 -0.217519 -0.248787 0.268812 0.243592 0.216088 0.334317 0.238361 0.244540 0.307608 0.207234 0.250196 0.326144 0.225983 0.227579 0.229575 0.230742 0.257485 0.228004 0.226910 0.230019</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">8.01815715e-01 3.92589416e-01 -2.49114042e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0380 0.9979 -0.0633</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2701</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.4657 -142.4402 -132.5323</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6402 -3.0658 6.0133</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.3470 -16.6274 -6.7196 -7.6402 -3.0658 6.0133</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.8796 65.1166 -10.5304 57.1865 -13.6206 -42.9531 -16.3217 -0.9514 -19.8455 32.8304</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8299.5845 -2793.5932 -662.5895 50.7684 -104.7024 86.0487 -23.7079 138.6434 -108.8527 -1834.6878 -1649.6826 -536.4326 -116.9354 106.8785 22.5070</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">-993.4960082</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.055E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.864E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.3579316,-12.3620867,-4.9958448,-5.6802668,-2.2793489,4.4707197</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H18N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8018157 0.3925894 -0.0249114</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.97374138"
                        y3="0.79598036"
                        z3="-1.2973745">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004332 -0.000001218 -0.000003400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008065 -0.000030385 0.000011379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026931 -0.000028030 -0.000070225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000040971 0.000063030 0.000034000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023512 0.000008611 0.000031184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003649 -0.000007847 0.000001855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006700 -0.000017425 0.000007503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000059601 0.000026035 -0.000015701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046973 0.000031405 0.000008457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011564 0.000000516 0.000003940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012894 -0.000025532 -0.000012242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002612 0.000003339 0.000005362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015170 0.000000638 -0.000003407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000069302 0.000017052 0.000013173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000034900 -0.000046996 -0.000039004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005558 0.000004044 0.000004004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007546 0.000003063 0.000003056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001477 0.000001118 0.000013010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012602 -0.000000848 0.000001173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012340 0.000000071 -0.000004639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007150 -0.000000667 0.000004821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003412 -0.000003162 0.000008420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003103 -0.000008350 -0.000015637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009423 0.000001125 0.000001905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003857 0.000002366 0.000001518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002463 0.000006654 -0.000001872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006343 0.000013777 0.000041438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002093 0.000003725 0.000006403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001745 0.000003144 0.000007528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005131 -0.000015933 -0.000015694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000015695 0.000004565 -0.000008976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000019443 -0.000000549 -0.000014073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000039059 -0.000002762 -0.000009926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000417 0.000004533 0.000008240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003193 0.000002975 0.000006037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002061 0.000004514 0.000007045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003641 -0.000002448 -0.000004127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002215 -0.000006689 -0.000001192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001249 -0.000005156 -0.000005341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000006559 -0.000000449 -0.000004566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002857 -0.000001855 -0.000001428</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.34609759"
                        y3="-3.54426924"
                        z3="0.43496997"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.46028434"
                        y3="-1.56811615"
                        z3="-0.18967477"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.30417489"
                        y3="-1.15716704"
                        z3="-0.42801789"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.20045604"
                        y3="-0.21650996"
                        z3="-0.68927574"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.72103639"
                        y3="0.91944734"
                        z3="0.24275292"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.34600384"
                        y3="-0.19521952"
                        z3="-0.81376557"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.85376747"
                        y3="-1.48881201"
                        z3="-0.3555499"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.32116383"
                        y3="-2.34912604"
                        z3="0.00034919"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.23877121"
                        y3="0.93091487"
                        z3="0.3287877"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.180873"
                        y3="-1.9541257"
                        z3="-0.38247804"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.01403303"
                        y3="1.56961569"
                        z3="-0.67491875"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.91497436"
                        y3="0.26218541"
                        z3="1.38279996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.47513331"
                        y3="-3.44157791"
                        z3="-0.43751244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.54445376"
                        y3="0.19875445"
                        z3="-0.03094771"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.42533302"
                        y3="1.54050821"
                        z3="-0.62823105"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.32787407"
                        y3="0.22969948"
                        z3="1.4324015"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.08803672"
                        y3="0.86756195"
                        z3="0.42553292"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.66468436"
                        y3="0.85604263"
                        z3="-0.59896994"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.78679406"
                        y3="0.83912936"
                        z3="0.97924919"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.01628577"
                        y3="2.15190888"
                        z3="-0.16893613"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.14728041"
                        y3="2.13424657"
                        z3="1.40264927"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.25795601"
                        y3="2.79946928"
                        z3="0.83340372"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.63573565"
                        y3="-0.0669154"
                        z3="-1.69829909"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.33393822"
                        y3="1.86897658"
                        z3="-0.17167082"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.27264702"
                        y3="0.77980341"
                        z3="1.24425645"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.39175746"
                        y3="-1.92115716"
                        z3="0.03131251"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.5067885"
                        y3="2.09994401"
                        z3="-1.49093676"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.33032123"
                        y3="-0.22417196"
                        z3="2.17380482"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.1575447"
                        y3="-1.65606525"
                        z3="-0.69821228"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.47955261"
                        y3="-3.68087513"
                        z3="-0.0453552"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.40040499"
                        y3="-3.80722301"
                        z3="-1.47975501"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.70530087"
                        y3="-3.98464659"
                        z3="0.13836692"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.00792891"
                        y3="2.0440243"
                        z3="-1.40809318"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.83312939"
                        y3="-0.28766136"
                        z3="2.25591093"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.18286974"
                        y3="0.84583818"
                        z3="0.46368944"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.24443096"
                        y3="0.36263548"
                        z3="-1.38907664"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.93730831"
                        y3="0.32475884"
                        z3="1.43645297"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.87756817"
                        y3="2.65630146"
                        z3="-0.62026294"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.55674657"
                        y3="2.62527709"
                        z3="2.18387364"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.5279713"
                        y3="3.80741559"
                        z3="1.16545032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" 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/c1-13(20-15-10-6-3-7-11-15)17-18(22)16(21-19(17)23)12-14-8-4-2-5-9-14/h2-11,16,20-21H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,23,16,17,21,22,12,13,19,20,6,11,10,15,5,8,7,9,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s7;s2s3s8;s6;s4s8;s10;s10;s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s3;s12;s13;s4;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2156</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005493</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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="0.97374"
                        y3="0.79598"
                        z3="-1.29738"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.3461"
                        y3="-3.54427"
                        z3="0.43497"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.46028"
                        y3="-1.56812"
                        z3="-0.18968"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.30418"
                        y3="-1.15717"
                        z3="-0.42802"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.20046"
                        y3="-0.21651"
                        z3="-0.68928"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.72104"
                        y3="0.91945"
                        z3="0.24275"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3460"
                        y3="-0.19522"
                        z3="-0.81377"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.85377"
                        y3="-1.48881"
                        z3="-0.35555"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.32116"
                        y3="-2.34913"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.23877"
                        y3="0.93092"
                        z3="0.32879"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.18087"
                        y3="-1.95413"
                        z3="-0.38248"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.01403"
                        y3="1.56962"
                        z3="-0.67492"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.91497"
                        y3="0.26219"
                        z3="1.3828"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.47513"
                        y3="-3.44158"
                        z3="-0.43751"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.54445"
                        y3="0.19875"
                        z3="-0.03095"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.42533"
                        y3="1.54051"
                        z3="-0.62823"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.32787"
                        y3="0.2297"
                        z3="1.4324"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.08804"
                        y3="0.86756"
                        z3="0.42553"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.66468"
                        y3="0.85604"
                        z3="-0.59897"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.78679"
                        y3="0.83913"
                        z3="0.97925"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.01629"
                        y3="2.15191"
                        z3="-0.16894"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.14728"
                        y3="2.13425"
                        z3="1.40265"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.25796"
                        y3="2.79947"
                        z3="0.8334"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.63574"
                        y3="-0.06692"
                        z3="-1.6983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.33394"
                        y3="1.86898"
                        z3="-0.17167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.27265"
                        y3="0.7798"
                        z3="1.24426"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.39176"
                        y3="-1.92116"
                        z3="0.03131"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.50679"
                        y3="2.09994"
                        z3="-1.49094"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.33032"
                        y3="-0.22417"
                        z3="2.17381"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.15754"
                        y3="-1.65607"
                        z3="-0.69821"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.47955"
                        y3="-3.68088"
                        z3="-0.04536"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.40041"
                        y3="-3.80722"
                        z3="-1.47976"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.7053"
                        y3="-3.98465"
                        z3="0.13837"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.00793"
                        y3="2.04402"
                        z3="-1.40809"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.83313"
                        y3="-0.28766"
                        z3="2.25591"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.18287"
                        y3="0.84584"
                        z3="0.46369"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.24443"
                        y3="0.36264"
                        z3="-1.38908"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.93731"
                        y3="0.32476"
                        z3="1.43645"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.87757"
                        y3="2.6563"
                        z3="-0.62026"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.55675"
                        y3="2.62528"
                        z3="2.18387"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.52797"
                        y3="3.80742"
                        z3="1.16545"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" 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/c1-13(20-15-10-6-3-7-11-15)17-18(22)16(21-19(17)23)12-14-8-4-2-5-9-14/h2-11,16,20-21H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,23,16,17,21,22,12,13,19,20,6,11,10,15,5,8,7,9,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s7;s2s3s8;s6;s4s8;s10;s10;s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s3;s12;s13;s4;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12847.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=000005493-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005493</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">0.000156 0.000044 0.066356 0.020490</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.722224e-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">1777.4392265912</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="0.973741"
                                 y3="0.79598"
                                 z3="-1.297375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.346098"
                                 y3="-3.544269"
                                 z3="0.43497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.460284"
                                 y3="-1.568116"
                                 z3="-0.189675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.304175"
                                 y3="-1.157167"
                                 z3="-0.428018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.200456"
                                 y3="-0.21651"
                                 z3="-0.689276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.721036"
                                 y3="0.919447"
                                 z3="0.242753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.346004"
                                 y3="-0.19522"
                                 z3="-0.813766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.853767"
                                 y3="-1.488812"
                                 z3="-0.35555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.321164"
                                 y3="-2.349126"
                                 z3="0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.238771"
                                 y3="0.930915"
                                 z3="0.328788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.180873"
                                 y3="-1.954126"
                                 z3="-0.382478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.014033"
                                 y3="1.569616"
                                 z3="-0.674919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.914974"
                                 y3="0.262185"
                                 z3="1.3828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.475133"
                                 y3="-3.441578"
                                 z3="-0.437512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.544454"
                                 y3="0.198754"
                                 z3="-0.030948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.425333"
                                 y3="1.540508"
                                 z3="-0.628231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.327874"
                                 y3="0.229699"
                                 z3="1.432402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.088037"
                                 y3="0.867562"
                                 z3="0.425533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.664684"
                                 y3="0.856043"
                                 z3="-0.59897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.786794"
                                 y3="0.839129"
                                 z3="0.979249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.016286"
                                 y3="2.151909"
                                 z3="-0.168936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.14728"
                                 y3="2.134247"
                                 z3="1.402649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.257956"
                                 y3="2.799469"
                                 z3="0.833404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.635736"
                                 y3="-0.066915"
                                 z3="-1.698299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.333938"
                                 y3="1.868977"
                                 z3="-0.171671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.272647"
                                 y3="0.779803"
                                 z3="1.244256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.391757"
                                 y3="-1.921157"
                                 z3="0.031313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.506789"
                                 y3="2.099944"
                                 z3="-1.490937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.330321"
                                 y3="-0.224172"
                                 z3="2.173805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.157545"
                                 y3="-1.656065"
                                 z3="-0.698212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.479553"
                                 y3="-3.680875"
                                 z3="-0.045355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.400405"
                                 y3="-3.807223"
                                 z3="-1.479755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.705301"
                                 y3="-3.984647"
                                 z3="0.138367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.007929"
                                 y3="2.044024"
                                 z3="-1.408093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.833129"
                                 y3="-0.287661"
                                 z3="2.255911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.18287"
                                 y3="0.845838"
                                 z3="0.463689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.244431"
                                 y3="0.362635"
                                 z3="-1.389077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.937308"
                                 y3="0.324759"
                                 z3="1.436453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.877568"
                                 y3="2.656301"
                                 z3="-0.620263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.556747"
                                 y3="2.625277"
                                 z3="2.183874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.527971"
                                 y3="3.807416"
                                 z3="1.16545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" 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/c1-13(20-15-10-6-3-7-11-15)17-18(22)16(21-19(17)23)12-14-8-4-2-5-9-14/h2-11,16,20-21H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,23,16,17,21,22,12,13,19,20,6,11,10,15,5,8,7,9,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s7;s2s3s8;s6;s4s8;s10;s10;s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s3;s12;s13;s4;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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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>
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                                 id="a1"
                                 x3="-0.96977"
                                 y3="-0.723497"
                                 z3="-1.364104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.311605"
                                 y3="3.464938"
                                 z3="0.732524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.447815"
                                 y3="1.588915"
                                 z3="-0.119732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a4"
                                 x3="-3.311175"
                                 y3="1.073012"
                                 z3="-0.227502">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.284883"
                                 z3="-0.738354">
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                              </property>
                           </atom>
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                                 y3="-0.92062"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
                           </atom>
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                              </property>
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                                 y3="2.316758"
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                              </property>
                           </atom>
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                                 y3="-0.898914"
                                 z3="0.090801">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
                           </atom>
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                                 id="a12"
                                 x3="4.054973"
                                 y3="-1.41703"
                                 z3="-0.996928">
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                           </atom>
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                                 y3="-0.316182"
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                           </atom>
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                                 y3="3.369545"
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                              </property>
                           </atom>
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                                 id="a15"
                                 x3="-3.503998"
                                 y3="-0.320786"
                                 z3="0.044652">
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                              </property>
                           </atom>
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                                 y3="-1.354078"
                                 z3="-0.997761">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.415718"
                                 y3="-0.250104"
                                 z3="1.182295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.152025"
                                 y3="-0.767495"
                                 z3="0.092038">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="-4.629083"
                                 y3="-0.950851"
                                 z3="-0.54424">
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                              </property>
                           </atom>
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                                 id="a20"
                                 x3="-2.693573"
                                 y3="-1.034211"
                                 z3="0.960546">
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                           </atom>
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                                 id="a21"
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                           </atom>
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                              </property>
                           </atom>
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                                 id="a23"
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                                 y3="-3.010892"
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                           </atom>
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                           </atom>
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                                 y3="-1.836219"
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                                 y3="-0.889952"
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                           </atom>
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                                 y3="1.94439"
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                           </atom>
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                                 id="a28"
                                 x3="3.529837"
                                 y3="-1.880272"
                                 z3="-1.841954">
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                           </atom>
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                              </property>
                           </atom>
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                                 id="a30"
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                                 x3="6.03029"
                                 y3="-1.764404"
                                 z3="-1.842908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.939459"
                                 y3="0.199462"
                                 z3="2.033587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.246694"
                                 y3="-0.719697"
                                 z3="0.093236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.249935"
                                 y3="-0.399921"
                                 z3="-1.261767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.839778"
                                 y3="-0.543104"
                                 z3="1.434979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.798881"
                                 y3="-2.773154"
                                 z3="-0.696733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.375689"
                                 y3="-2.920729"
                                 z3="1.977586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.355569"
                                 y3="-4.053023"
                                 z3="0.920064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" 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/c1-13(20-15-10-6-3-7-11-15)17-18(22)16(21-19(17)23)12-14-8-4-2-5-9-14/h2-11,16,20-21H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,23,16,17,21,22,12,13,19,20,6,11,10,15,5,8,7,9,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s7;s2s3s8;s6;s4s8;s10;s10;s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s3;s12;s13;s4;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4437537 0.1381612 0.1140644</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= 12924 LenP2D= 40684.</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= 9.32D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="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= 252 252 252 253 253 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">-993.068641314839</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.137203452332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068562137493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.169249584893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032046132561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.885004075636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.284245509256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.478847785901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.593843710265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.485471776168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006623990268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.494938176307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009466400139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495739020741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000800844434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495894955454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155934713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495951784289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056828835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495957644095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005859805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495978723010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021078915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495978788088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495979106405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495979209534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495979273732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495979275522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495979275655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495979275663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.495979275686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-993.495979276</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">9.884986621481e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.868397354520e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.108963486505e+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=640286392.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      236128 IEndB=      236128 NGot=  2818572288 MDV=  2187802845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2187802845 LenY=  2187731648</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= 2818571608 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=640062470.</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= 7.05D+02 1.57D+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= 1.70D+02 2.02D+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= 5.49D-01 6.31D-02.</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= 3.22D-04 1.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 6.07D-08 2.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 9.15D-12 2.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.69D-15 2.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 598 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 236.83 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">324.139 19.115 229.663 8.785 12.116 156.701</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">552.709 37.169 454.959 30.218 58.252 321.528</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">PT3673.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:52:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.74078 -18.72504 -14.06411 -14.01678 -9.99661 -9.98764 -9.97673 -9.96259 -9.94721 -9.91923 -9.91656 -9.91487 -9.91392 -9.91298 -9.91123 -9.91024 -9.90971 -9.90960 -9.90840 -9.90812 -9.90771 -9.90729 -9.90194 -0.94100 -0.93081 -0.90083 -0.85445 -0.78430 -0.78071 -0.73567 -0.71552 -0.68977 -0.68522 -0.67664 -0.66395 -0.65666 -0.60534 -0.58783 -0.56697 -0.55727 -0.54890 -0.52834 -0.51241 -0.50405 -0.49314 -0.46472 -0.45648 -0.44970 -0.42837 -0.42390 -0.40883 -0.40614 -0.40214 -0.40184 -0.39399 -0.39129 -0.38328 -0.37558 -0.37178 -0.36313 -0.35922 -0.35061 -0.34878 -0.34193 -0.33507 -0.32988 -0.32542 -0.31929 -0.31670 -0.31388 -0.30205 -0.29920 -0.29561 -0.23601 -0.23184 -0.22947 -0.22628 -0.20950 -0.20465 -0.19527 -0.18573</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.09236 -0.04483 -0.04417 -0.04181 -0.03282 -0.02418 0.03837 0.06253 0.07161 0.08028 0.08745 0.09539 0.09975 0.10532 0.10914 0.11139 0.12521 0.12664 0.12849 0.12959 0.13288 0.13620 0.14083 0.14230 0.14657 0.15242 0.15868 0.16845 0.17696 0.17814 0.18300 0.19358 0.19667 0.20981 0.21094 0.22116 0.22517 0.23167 0.23949 0.24328 0.25103 0.25488 0.26220 0.26470 0.27243 0.27409 0.28079 0.28450 0.28699 0.29131 0.29663 0.30629 0.31164 0.32004 0.32504 0.33465 0.33653 0.33982 0.34404 0.35069 0.35189 0.35659 0.36218 0.36584 0.36720 0.37033 0.37462 0.38091 0.38595 0.39198 0.39342 0.39625 0.40222 0.41008 0.41180 0.42534 0.42598 0.43196 0.43564 0.43866 0.44637 0.45339 0.46066 0.46827 0.47574 0.48115 0.49283 0.49436 0.50416 0.51463 0.51985 0.52593 0.54007 0.56194 0.56750 0.57635 0.58465 0.59346 0.60753 0.61152 0.61958 0.62216 0.62900 0.64496 0.66033 0.66381 0.67403 0.69020 0.69941 0.71198 0.71981 0.74986 0.75662 0.78244 0.79751 0.80421 0.83287 0.84141 0.85080 0.86792 0.87422 0.89223 0.89745 0.90723 0.91633 0.91836 0.93378 0.94139 0.94622 0.95999 0.97083 0.99348 1.01451 1.01687 1.03555 1.04451 1.06218 1.06811 1.08766 1.09867 1.10514 1.11767 1.14078 1.15186 1.16177 1.17400 1.18315 1.20397 1.22422 1.23618 1.25671 1.27134 1.29495 1.31436 1.32575 1.39458 1.45820 1.48495 1.49624 1.53267 1.70403 1.78934 22.28564 22.31446 22.38373 22.52702 22.53273 22.54579 22.55083 22.55539 22.57285 22.61657 22.62739 22.63846 22.65647 22.66756 22.67530 22.68654 22.72617 22.76587 22.77445 31.49645 31.50959 41.56828 41.60364</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">-0.211368 -0.292649 -0.401080 -0.454292 -0.177107 -0.576625 0.077427 -0.056139 0.090623 0.489155 0.284724 -0.397452 -0.428657 -0.822380 0.504382 -0.229486 -0.228992 -0.240388 -0.443011 -0.316250 -0.197110 -0.217566 -0.248816 0.268774 0.243588 0.216049 0.334315 0.238343 0.244538 0.307582 0.207241 0.250228 0.326185 0.225980 0.227577 0.229567 0.230736 0.257426 0.227987 0.226907 0.230033</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">-0.211368 -0.292649 -0.066766 -0.146710 0.091666 -0.116988 0.077427 -0.056139 0.090623 0.489155 0.284724 -0.159108 -0.184119 -0.038724 0.504382 -0.003505 -0.001416 -0.010821 -0.212275 -0.058824 0.030876 0.009341 -0.018783</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.92597003e-01 -4.10053271e-01 -3.43791719e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24138624e+02 1.91153553e+01 2.29663383e+02 8.78484597e+00 1.21155868e+01 1.56700895e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.7473 -5.4126 0.0005 0.0006 0.0007 4.4109 23.5042 23.7934 28.2137</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">23.4363 23.7698 28.1649 37.7908 50.1305 72.4814 95.3373 108.2545 131.9030 136.1470 150.6072 186.6474 220.5761 229.1197 258.4987 293.0850 328.2116 336.4123 384.8198 402.9027 403.0921 410.1239 453.8988 485.0440 488.9522 522.4365 537.1985 557.4896 568.2720 611.1811 616.0023 617.4777 633.8758 648.4313 654.9011 665.1711 690.0252 704.7544 716.7137 756.0625 761.6796 766.7000 824.1701 828.5969 840.6841 856.5831 884.0664 906.2514 925.1109 959.1620 965.0316 978.3469 986.7166 989.3192 989.3527 996.0018 1004.3660 1023.4518 1026.2894 1039.0145 1045.1004 1069.3712 1081.1306 1089.5448 1104.0820 1169.4602 1172.6543 1173.1101 1180.5729 1186.5706 1187.1709 1203.0432 1214.8674 1231.8512 1256.1544 1301.1141 1313.7040 1322.9533 1333.1588 1357.7725 1368.0150 1381.5156 1394.5821 1401.8946 1434.8565 1440.5328 1442.7455 1466.4838 1482.8420 1483.2709 1485.6054 1519.6006 1577.0923 1591.4167 1599.5855 1608.9957 1612.8319 1615.5788 1642.5060 2968.9970 2979.5677 2997.7468 3055.4569 3061.8625 3083.0124 3115.8602 3116.7053 3119.3593 3132.8280 3133.7531 3144.5516 3146.2615 3163.0247 3163.1177 3174.1310 3493.3025 3570.7829</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">5.7006 4.6003 3.7893 4.3919 5.5050 4.6186 4.5513 2.4416 1.5913 3.9206 6.6411 6.0408 4.8701 5.3114 5.6626 3.8286 3.3453 2.9012 5.6736 2.8714 2.8612 3.2711 4.8563 2.9554 3.4294 1.6379 2.4034 5.7254 3.4918 5.5842 4.2126 6.0894 2.9130 2.2191 2.9094 6.1007 2.0824 2.1782 3.6448 1.9708 2.4014 3.2590 2.2845 2.0002 2.7555 1.2510 2.3246 1.4271 1.5104 3.0771 1.3776 1.3881 2.3025 2.5068 3.9453 1.3125 2.3232 2.2882 2.1630 1.7897 1.6213 2.8410 1.8520 1.6114 2.3931 1.6569 1.0706 1.1493 1.4392 1.3230 1.1375 1.7285 2.5746 3.7617 2.1853 1.4792 1.4098 1.4803 1.3304 2.5574 2.1318 7.4878 5.2130 1.2848 1.8826 2.1651 1.2454 1.1202 1.4016 1.9377 1.8440 2.2462 5.6683 6.0170 7.0427 4.3399 6.1464 6.0705 6.8282 1.0365 1.0823 1.0605 1.0967 1.1033 1.1010 1.0872 1.0873 1.0882 1.0907 1.0866 1.0958 1.0928 1.0997 1.0979 1.0999 1.0750 1.0790</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0018 0.0015 0.0018 0.0037 0.0082 0.0143 0.0244 0.0169 0.0163 0.0428 0.0888 0.1240 0.1396 0.1643 0.2229 0.1938 0.2123 0.1935 0.4950 0.2746 0.2739 0.3242 0.5895 0.4097 0.4831 0.2634 0.4086 1.0484 0.6644 1.2290 0.9418 1.3679 0.6896 0.5497 0.7352 1.5904 0.5842 0.6374 1.1031 0.6638 0.8208 1.1287 0.9143 0.8091 1.1474 0.5408 1.0704 0.6906 0.7616 1.6679 0.7559 0.7828 1.3208 1.4456 2.2753 0.7671 1.3808 1.4121 1.3423 1.1383 1.0434 1.9141 1.2754 1.1270 1.7187 1.3351 0.8674 0.9319 1.1818 1.0975 0.9446 1.4739 2.2388 3.3632 2.0317 1.4754 1.4335 1.5264 1.3931 2.7778 2.3505 8.4201 5.9735 1.4877 2.2837 2.6471 1.5274 1.4194 1.8158 2.5118 2.3979 3.0560 8.3065 8.9784 10.6170 6.6197 9.4199 9.3353 10.8536 5.3831 5.6609 5.6153 6.0324 6.0942 6.1658 6.2188 6.2227 6.2384 6.3071 6.2873 6.3839 6.3733 6.4823 6.4722 6.5290 7.7291 8.1059</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">1.0493 0.2478 0.0579 0.1882 0.7725 0.0306 1.6416 0.3059 3.8968 3.1196 7.3200 2.6653 2.2634 0.1108 2.6503 3.9770 11.4575 10.3564 5.6470 0.2334 0.1146 2.1028 4.6766 37.6405 33.8920 53.4235 34.4578 7.6279 9.2106 6.2553 11.8133 0.1291 12.8952 32.8640 26.6842 10.9192 49.4958 36.7658 14.8486 47.7906 43.3891 34.4749 6.2791 5.0955 5.3285 0.2277 20.9270 6.6449 3.3565 15.1271 0.0202 0.0441 0.2776 0.5786 0.0899 0.2211 2.1678 11.1383 7.6622 16.7311 2.0493 30.5203 3.8870 34.4850 21.5420 35.5663 0.3079 7.6563 1.1363 1.0216 1.2103 86.9912 7.4612 4.7325 79.9687 1.0195 14.5820 33.7929 18.2072 24.7935 82.2161 1.3551 31.5711 49.1844 97.8328 6.6077 27.2272 7.1465 95.5387 7.5368 30.7611 221.9691 299.8806 6.0576 537.1678 2.3217 19.5271 19.9309 340.3371 44.7910 14.0447 18.8768 22.1071 15.2964 12.4309 7.2310 8.8857 8.6692 9.7855 0.1455 38.0426 21.7427 48.4365 10.6298 9.2381 39.9888 46.4335</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">0.06 -0.10 0.16 -0.03 -0.02 0.05 0.00 -0.03 0.12 0.00 -0.01 -0.09 0.03 -0.03 0.13 0.08 -0.02 0.11 0.03 -0.07 0.12 0.01 -0.04 0.05 -0.01 -0.03 0.07 0.09 0.01 0.02 0.01 -0.03 -0.04 0.03 0.03 -0.03 0.14 0.02 -0.02 0.02 -0.02 -0.12 -0.06 0.00 -0.06 0.03 0.07 -0.12 0.14 0.06 -0.11 0.08 0.08 -0.16 -0.04 0.02 -0.10 -0.13 0.01 0.01 -0.11 0.04 -0.07 -0.20 0.03 0.04 -0.18 0.05 0.00 0.02 -0.02 0.12 0.07 -0.03 0.14 0.14 -0.01 0.13 0.00 -0.01 0.13 -0.01 0.03 0.00 0.19 0.00 0.02 0.02 0.00 -0.17 -0.01 0.01 -0.19 0.09 -0.05 -0.13 -0.02 -0.01 -0.08 -0.02 0.09 -0.16 0.18 0.06 -0.14 0.08 0.11 -0.23 0.02 0.01 -0.16 -0.14 0.00 0.04 -0.09 0.05 -0.11 -0.25 0.03 0.10 -0.23 0.06 0.03 0.00 -0.04 -0.04 0.07 -0.07 -0.01 0.04 -0.06 -0.07 0.02 -0.01 0.03 0.02 -0.06 -0.07 0.03 -0.06 -0.08 0.01 -0.05 -0.04 0.03 -0.05 -0.01 0.05 -0.06 -0.03 0.03 0.00 -0.03 0.04 -0.03 0.01 0.10 0.06 -0.01 -0.04 0.02 0.01 0.07 -0.03 0.03 -0.03 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