<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290998</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.76238"
                        y3="1.04226"
                        z3="-0.14899"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.55101"
                        y3="1.14166"
                        z3="0.21851"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.20385"
                        y3="0.11064"
                        z3="0.00613"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.67429"
                        y3="0.31567"
                        z3="-0.02401"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.26605"
                        y3="-1.29363"
                        z3="-0.20887"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.97684"
                        y3="1.11957"
                        z3="0.24862"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.54163"
                        y3="-0.71044"
                        z3="0.37824"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.20806"
                        y3="1.55422"
                        z3="-0.44214"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96921"
                        y3="-1.9614"
                        z3="0.80296"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00694"
                        y3="-1.93551"
                        z3="-1.42813"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.77436"
                        y3="1.33515"
                        z3="0.32606"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92646"
                        y3="-0.52741"
                        z3="0.36065"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.58049"
                        y3="1.75779"
                        z3="-0.47346"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.43131"
                        y3="0.70712"
                        z3="-0.06816"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.60388"
                        y3="1.76784"
                        z3="1.33134"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.75333"
                        y3="0.58491"
                        z3="-0.79605"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.99311"
                        y3="1.86678"
                        z3="1.36615"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.14279"
                        y3="0.69961"
                        z3="-0.75435"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.4100"
                        y3="-3.27128"
                        z3="0.59357"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.45525"
                        y3="-3.24286"
                        z3="-1.63353"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.15504"
                        y3="-3.91172"
                        z3="-0.62337"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.26303"
                        y3="1.46306"
                        z3="0.36141"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.73918"
                        y3="0.05025"
                        z3="0.2504"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.13638"
                        y3="-1.66793"
                        z3="0.71332"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.52877"
                        y3="2.35951"
                        z3="-0.73855"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.17676"
                        y3="-1.45721"
                        z3="1.74689"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.54424"
                        y3="-1.41417"
                        z3="-2.21055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5816"
                        y3="-1.3310"
                        z3="0.67704"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.01154"
                        y3="2.70318"
                        z3="-0.79509"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.99726"
                        y3="2.19278"
                        z3="2.13051"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.27057"
                        y3="0.08818"
                        z3="-1.63575"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.47466"
                        y3="2.36622"
                        z3="2.20499"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.73879"
                        y3="0.29001"
                        z3="-1.56788"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.95691"
                        y3="-3.79084"
                        z3="1.37887"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.25846"
                        y3="-3.74129"
                        z3="-2.5813"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.50252"
                        y3="-4.9307"
                        z3="-0.78536"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.6557"
                        y3="1.47347"
                        z3="1.3866"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.58249"
                        y3="2.40017"
                        z3="-0.11857"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.7648"
                        y3="0.64098"
                        z3="-0.16546"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.68284"
                        y3="0.58737"
                        z3="0.08681"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.67226"
                        y3="-0.83017"
                        z3="-0.39484"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.61179"
                        y3="-0.20483"
                        z3="1.3063"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C21H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</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/C21H19NO/c1-16-8-12-19(13-9-16)22-21(17-6-4-3-5-7-17)18-10-14-20(23-2)15-11-18/h3-15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,21,19,20,9,10,17,18,7,8,15,16,12,13,11,5,4,6,14,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:42ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s4;s5;s5;;s7;s8;s1s12s13;s6;s6;s11s15;s11s16;s9;s10;s19s20;s11;s1;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;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-10129.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=000290998.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290998</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">14 23 3 6 4 5 7 8 9 10 15 16 12 24 13 25 19 26 20 27 17 18 22 14 28 14 29 17 30 18 31 32 33 21 34 21 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.375 1.4484 1.2953 1.4263 1.485 1.4963 1.4025 1.412 1.4015 1.4021 1.4091 1.4072 1.397 1.0924 1.3878 1.0944 1.3978 1.0901 1.3973 1.0898 1.4053 1.4036 1.4946 1.401 1.084 1.4114 1.0877 1.3932 1.0896 1.3948 1.0885 1.0886 1.0885 1.3986 1.0889 1.3991 1.0888 1.0887 1.0979 1.1003 1.0978 1.0981 1.0936 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">14 3 2 2 4 3 3 7 3 3 9 2 2 15 4 4 12 4 4 13 5 5 19 5 5 20 17 17 18 7 7 14 8 8 14 1 1 12 6 6 17 6 6 18 11 11 15 11 11 16 9 9 21 10 10 21 19 19 20 11 11 11 37 37 38 1 1 1 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">23 6 4 5 5 7 8 8 9 10 10 15 16 16 12 24 24 13 25 25 19 26 26 20 27 27 18 22 22 14 28 28 14 29 29 12 13 13 17 30 30 18 31 31 15 32 32 16 33 33 21 34 34 21 35 35 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">118.0166 125.0074 118.0652 125.9821 115.9519 120.3671 120.0958 119.5318 120.0651 119.7729 120.1609 116.9955 122.8083 119.9779 120.9025 119.9894 119.108 120.6099 119.4051 119.9843 119.773 120.0206 120.205 119.7948 119.9198 120.2854 119.397 120.2563 120.3409 118.4582 119.8882 121.6534 118.7159 121.7419 119.5412 125.5635 112.6588 121.7776 119.7083 119.6845 120.6061 119.7524 120.0894 120.1575 120.5978 119.8664 119.5348 120.5631 119.9546 119.4822 120.1294 119.8327 120.0373 120.1092 119.8877 120.0031 120.0318 119.9908 119.9773 112.281 110.5954 112.3226 107.1836 106.9649 107.201 101.74 110.3306 110.3289 111.0073 110.9775 112.0078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">23 23 14 14 14 6 6 3 3 2 2 5 5 2 2 4 4 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 2 2 16 16 2 2 15 15 4 4 24 24 4 4 25 25 5 5 26 26 5 5 27 27 18 18 22 22 17 17 22 22 17 17 17 18 18 18 7 7 28 28 8 8 29 29 6 6 30 30 6 6 31 31 9 9 34 34 10 10 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">14 14 23 23 23 3 3 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 22 22 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">12 13 40 41 42 4 5 15 16 7 8 7 8 9 10 9 10 12 24 12 24 13 25 13 25 19 26 19 26 20 27 20 27 17 30 17 30 18 31 18 31 14 28 14 28 14 29 14 29 21 34 21 34 21 35 21 35 15 32 15 32 16 33 16 33 37 38 39 37 38 39 1 13 1 13 1 12 1 12 11 32 11 32 11 33 11 33 20 36 20 36 19 36 19 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-0.5742 179.5169 -179.7652 62.3644 -61.9299 178.564 -1.7792 132.2852 -53.0923 149.7761 -29.3833 -29.915 150.9256 -62.2715 117.3713 117.3916 -62.9656 -179.6808 0.1795 -0.5167 179.3436 179.9513 0.2536 0.7849 -178.9128 179.7437 0.1597 0.1024 -179.4817 -179.4661 0.6406 0.1763 -179.717 175.2741 -4.3344 0.4914 -179.1172 -174.4688 5.2245 -0.0009 179.6924 0.0293 179.8731 -179.8322 0.0116 -0.5526 179.8156 179.1433 -0.4885 -0.2551 -179.9662 179.3282 -0.3829 -0.3029 179.7476 179.5899 -0.3596 0.0236 179.6547 -179.1093 0.5219 0.474 -179.6242 179.6061 -0.4921 -30.7472 88.9256 -151.3518 150.1282 -90.199 29.5236 -179.6949 0.2062 0.4641 -179.6347 179.968 0.0552 -0.3919 179.6953 -0.5025 179.8651 179.1023 -0.53 -0.4836 179.6141 179.8233 -0.079 0.1292 -179.7798 179.8397 -0.0693 0.1511 -179.9399 -179.8994 0.0096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 79941 LenC2= 13118 LenP2D= 41321.</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= 268 RedAO= T EigKep= 5.79D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 7 out of a maximum of 220</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="120">0.00666 0.00845 0.01042 0.01059 0.01189 0.01464 0.01546 0.01693 0.01883 0.01922 0.01989 0.02013 0.02021 0.02030 0.02057 0.02060 0.02061 0.02073 0.02087 0.02087 0.02094 0.02095 0.02099 0.02102 0.02104 0.02105 0.02109 0.02111 0.02114 0.02115 0.02125 0.02130 0.02172 0.02432 0.04459 0.07152 0.07233 0.09938 0.10605 0.15661 0.15880 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16021 0.16027 0.16059 0.16598 0.21578 0.21988 0.22008 0.22042 0.22097 0.23003 0.23130 0.23503 0.23727 0.24135 0.24658 0.24934 0.24984 0.24993 0.25832 0.28415 0.29256 0.32935 0.33384 0.33666 0.33897 0.33921 0.33941 0.34191 0.34345 0.34391 0.34409 0.34673 0.34827 0.34851 0.34867 0.34934 0.34944 0.34958 0.34973 0.34983 0.35080 0.35386 0.35518 0.36842 0.39445 0.40164 0.40707 0.41366 0.41652 0.41698 0.41985 0.42582 0.44411 0.44517 0.44882 0.44932 0.45310 0.45490 0.45717 0.45878 0.46061 0.46285 0.47042 0.49868 0.51377 0.70046</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.53597464D-07.</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">0.00284127 0.00000489 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000144 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">2.64597 2.76986 2.49374 2.67924 2.81899 2.85125 2.68216 2.69726 2.68357 2.68442 2.68824 2.69274 2.66765 2.06895 2.64589 2.06748 2.66608 2.06948 2.66961 2.07107 2.68377 2.68221 2.87086 2.67754 2.06727 2.68571 2.06774 2.66269 2.06939 2.66350 2.06917 2.07349 2.07371 2.67382 2.07039 2.67277 2.07089 2.07076 2.08747 2.09383 2.08738 2.07808 2.09237 2.09223 2.05419 2.20142 2.04417 2.16830 2.07035 2.13396 2.08788 2.06103 2.09738 2.11225 2.07350 2.05619 2.15668 2.06540 2.11913 2.08858 2.07529 2.11496 2.05828 2.10992 2.10505 2.08305 2.09509 2.10487 2.08488 2.09333 2.05386 2.11442 2.11439 2.08408 2.08438 2.11471 2.09249 2.12185 2.06884 2.17662 2.01193 2.09464 2.10564 2.06672 2.11082 2.10082 2.08665 2.09561 2.11792 2.08291 2.08224 2.12202 2.08172 2.07944 2.09822 2.08919 2.09577 2.09688 2.09033 2.09598 2.08771 2.09790 2.09757 1.94678 1.94160 1.94620 1.87027 1.88450 1.87076 1.83454 1.94256 1.94173 1.91503 1.91523 1.91332 -0.00720 3.13386 3.13991 1.06791 -1.07147 2.99983 -0.17130 2.41549 -0.83451 2.79791 -0.31661 -0.31587 2.85280 -0.86462 2.26508 2.24702 -0.90646 -3.11572 0.00473 -0.00081 3.11964 3.12284 -0.01083 0.00720 -3.12647 3.13172 -0.01103 0.00176 -3.14099 -3.11721 0.00877 0.01265 3.13863 3.07772 -0.06820 0.03873 -3.10720 -3.04641 0.07994 -0.01376 3.11259 -0.00612 3.12903 -3.12672 0.00843 -0.00654 3.13473 3.12690 -0.01502 -0.01234 3.13407 3.13042 -0.00635 -0.01654 3.12748 3.14075 0.00158 0.00869 3.13361 -3.09892 0.02600 0.01662 -3.12909 3.12424 -0.02147 -0.55025 1.53698 -2.65874 2.62651 -1.56946 0.51801 -3.13532 0.00683 0.01283 -3.12821 3.14150 -0.00059 0.00022 3.14131 -0.03680 3.12146 3.10924 -0.01569 -0.01400 3.13171 -3.14027 0.00544 0.00851 -3.13361 -3.13792 0.00315 0.00584 -3.13523 -3.13818 0.00393</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="210">0.00003 0.00000 -0.00015 -0.00003 0.00003 0.00012 -0.00002 -0.00008 0.00002 -0.00005 0.00005 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00007 0.00011 -0.00002 -0.00003 0.00002 -0.00005 0.00001 -0.00005 0.00002 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 0.00015 0.00004 -0.00003 0.00011 -0.00008 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00013 0.00015 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00012 -0.00009 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="210">-0.00008 -0.00001 -0.00028 -0.00029 0.00001 0.00035 -0.00009 -0.00014 0.00015 -0.00013 0.00016 0.00014 0.00007 -0.00003 -0.00003 0.00004 -0.00005 0.00006 0.00005 0.00002 -0.00002 0.00010 -0.00022 0.00021 -0.00003 0.00001 0.00005 -0.00008 0.00002 -0.00009 0.00004 0.00004 0.00003 0.00010 0.00002 -0.00003 0.00004 0.00002 0.00010 0.00008 0.00009 0.00002 0.00006 0.00004 0.00050 0.00032 -0.00018 0.00050 -0.00027 -0.00009 -0.00016 0.00022 -0.00025 0.00020 0.00005 -0.00062 0.00078 -0.00014 -0.00020 0.00004 0.00016 -0.00003 0.00018 -0.00015 -0.00003 -0.00010 0.00012 0.00000 -0.00002 0.00003 0.00008 -0.00004 -0.00005 0.00006 -0.00012 0.00005 0.00000 0.00012 -0.00012 0.00037 -0.00031 -0.00006 0.00016 -0.00018 0.00002 0.00002 0.00010 -0.00012 -0.00013 0.00006 0.00006 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00002 -0.00002 -0.00001 0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00007 -0.00001 -0.00005 -0.00001 0.00000 -0.00019 -0.00004 -0.00003 0.00005 0.00000 0.00020 0.00026 0.00015 -0.00029 -0.00021 -0.00042 -0.00220 -0.00024 0.00230 0.00241 -0.00159 -0.00034 -0.00345 -0.00220 0.00165 0.00152 0.00364 0.00351 0.00114 0.00113 -0.00009 -0.00010 -0.00073 -0.00049 0.00047 0.00070 0.00026 0.00022 0.00039 0.00035 -0.00008 0.00021 -0.00021 0.00008 0.00066 0.00040 0.00049 0.00023 -0.00045 -0.00047 -0.00037 -0.00038 -0.00028 -0.00034 -0.00026 -0.00032 -0.00047 -0.00038 -0.00071 -0.00062 -0.00039 -0.00018 -0.00035 -0.00014 0.00004 -0.00001 -0.00025 -0.00030 -0.00003 -0.00012 0.00024 0.00014 0.00015 0.00016 -0.00011 -0.00010 -0.00122 -0.00124 -0.00121 -0.00095 -0.00097 -0.00093 0.00016 0.00028 0.00022 0.00034 0.00020 0.00009 0.00011 0.00000 -0.00030 -0.00021 -0.00003 0.00006 0.00005 0.00004 0.00006 0.00005 0.00021 0.00015 0.00000 -0.00006 -0.00003 0.00002 0.00002 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="210">-0.00009 0.00000 -0.00024 -0.00039 -0.00002 0.00025 -0.00010 -0.00011 0.00018 -0.00014 0.00018 0.00019 0.00008 -0.00002 -0.00003 0.00004 -0.00006 0.00005 0.00005 0.00002 -0.00003 0.00010 -0.00022 0.00017 -0.00004 0.00004 0.00004 -0.00008 0.00002 -0.00010 0.00003 0.00003 0.00001 0.00011 0.00002 -0.00004 0.00003 0.00002 0.00009 0.00007 0.00008 0.00002 0.00003 0.00002 0.00056 0.00051 -0.00017 0.00047 -0.00026 -0.00009 -0.00013 0.00020 -0.00032 0.00030 0.00002 -0.00063 0.00084 -0.00019 -0.00016 0.00002 0.00014 -0.00003 0.00014 -0.00011 -0.00001 -0.00011 0.00012 0.00001 -0.00002 0.00001 0.00008 -0.00003 -0.00006 0.00005 -0.00011 0.00006 0.00000 0.00012 -0.00012 0.00035 -0.00029 -0.00006 0.00018 -0.00021 0.00002 0.00005 0.00007 -0.00012 -0.00012 0.00006 0.00006 0.00000 -0.00001 0.00001 -0.00005 0.00007 -0.00003 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00002 0.00004 0.00007 0.00002 -0.00007 -0.00004 -0.00002 -0.00014 -0.00004 -0.00003 0.00002 -0.00003 0.00020 0.00029 0.00021 -0.00032 -0.00024 -0.00045 -0.00250 -0.00061 0.00295 0.00309 -0.00182 -0.00078 -0.00361 -0.00257 0.00183 0.00188 0.00375 0.00380 0.00096 0.00092 -0.00007 -0.00011 -0.00059 -0.00035 0.00041 0.00066 0.00034 0.00029 0.00029 0.00025 -0.00021 0.00006 -0.00017 0.00011 0.00061 0.00035 0.00041 0.00015 -0.00040 -0.00047 -0.00029 -0.00036 -0.00027 -0.00031 -0.00022 -0.00027 -0.00041 -0.00031 -0.00066 -0.00056 -0.00031 -0.00013 -0.00026 -0.00008 0.00006 0.00003 -0.00022 -0.00025 -0.00002 -0.00012 0.00022 0.00012 0.00014 0.00017 -0.00011 -0.00008 -0.00127 -0.00129 -0.00126 -0.00102 -0.00104 -0.00100 0.00018 0.00027 0.00023 0.00032 0.00014 0.00007 0.00004 -0.00003 -0.00026 -0.00016 0.00001 0.00011 0.00002 -0.00001 0.00009 0.00006 0.00020 0.00012 0.00001 -0.00006 -0.00007 0.00001 -0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="210">2.64588 2.76987 2.49350 2.67885 2.81897 2.85151 2.68206 2.69715 2.68375 2.68428 2.68842 2.69293 2.66773 2.06893 2.64586 2.06753 2.66602 2.06953 2.66966 2.07109 2.68375 2.68231 2.87064 2.67771 2.06722 2.68575 2.06778 2.66262 2.06941 2.66340 2.06920 2.07352 2.07373 2.67393 2.07041 2.67273 2.07092 2.07078 2.08757 2.09390 2.08746 2.07811 2.09241 2.09225 2.05475 2.20193 2.04401 2.16877 2.07009 2.13387 2.08775 2.06123 2.09706 2.11255 2.07351 2.05556 2.15751 2.06520 2.11897 2.08860 2.07543 2.11493 2.05842 2.10980 2.10504 2.08293 2.09521 2.10488 2.08486 2.09334 2.05394 2.11439 2.11434 2.08413 2.08426 2.11477 2.09249 2.12197 2.06873 2.17697 2.01163 2.09458 2.10582 2.06651 2.11084 2.10086 2.08673 2.09549 2.11780 2.08297 2.08230 2.12202 2.08170 2.07946 2.09817 2.08926 2.09574 2.09687 2.09030 2.09601 2.08775 2.09788 2.09755 1.94682 1.94166 1.94622 1.87019 1.88445 1.87075 1.83441 1.94252 1.94170 1.91505 1.91520 1.91352 -0.00691 3.13406 3.13959 1.06767 -1.07192 2.99733 -0.17190 2.41844 -0.83142 2.79609 -0.31738 -0.31948 2.85023 -0.86279 2.26695 2.25078 -0.90266 -3.11475 0.00564 -0.00088 3.11952 3.12225 -0.01118 0.00761 -3.12581 3.13206 -0.01074 0.00205 -3.14075 -3.11741 0.00883 0.01249 3.13874 3.07833 -0.06786 0.03914 -3.10704 -3.04681 0.07947 -0.01405 3.11223 -0.00639 3.12872 -3.12694 0.00817 -0.00695 3.13442 3.12623 -0.01558 -0.01265 3.13394 3.13015 -0.00643 -0.01648 3.12751 3.14053 0.00133 0.00867 3.13349 -3.09870 0.02612 0.01676 -3.12892 3.12413 -0.02155 -0.55152 1.53569 -2.66000 2.62549 -1.57050 0.51700 -3.13513 0.00710 0.01306 -3.12790 -3.14154 -0.00053 0.00027 3.14128 -0.03706 3.12130 3.10924 -0.01558 -0.01398 3.13170 -3.14018 0.00550 0.00871 -3.13349 -3.13791 0.00308 0.00577 -3.13522 -3.13822 0.00397</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000147 0.000032 0.009064 0.002844</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">-7.764326e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">14 23 3 6 4 5 7 8 9 10 15 16 12 24 13 25 19 26 20 27 17 18 22 14 28 14 29 17 30 18 31 32 33 21 34 21 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4002 1.4657 1.3196 1.4178 1.4917 1.5088 1.4193 1.4273 1.4201 1.4205 1.4226 1.4249 1.4117 1.0948 1.4001 1.0941 1.4108 1.0951 1.4127 1.096 1.4202 1.4194 1.5192 1.4169 1.094 1.4212 1.0942 1.409 1.0951 1.4095 1.095 1.0972 1.0974 1.4149 1.0956 1.4144 1.0959 1.0958 1.1046 1.108 1.1046 1.0997 1.1072 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">14 3 2 2 4 3 3 7 3 3 9 2 2 15 4 4 12 4 4 13 5 5 19 5 5 20 17 17 18 7 7 14 8 8 14 1 1 12 6 6 17 6 6 18 11 11 15 11 11 16 9 9 21 10 10 21 19 19 20 11 11 11 37 37 38 1 1 1 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">23 6 4 5 5 7 8 8 9 10 10 15 16 16 12 24 24 13 25 25 19 26 26 20 27 27 18 22 22 14 28 28 14 29 29 12 13 13 17 30 30 18 31 31 15 32 32 16 33 33 21 34 34 21 35 35 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">117.6964 126.1321 117.1225 124.2343 118.6222 122.2671 119.6269 118.0885 120.1712 121.0228 118.8025 117.8111 123.5684 118.3385 121.4171 119.6667 118.9053 121.1783 117.9307 120.8894 120.6102 119.3498 120.0399 120.6003 119.4546 119.9391 117.6775 121.1474 121.1458 119.4091 119.426 121.1638 119.8907 121.5732 118.536 124.7111 115.2749 120.0139 120.6443 118.4143 120.941 120.368 119.5564 120.0699 121.348 119.3417 119.3034 121.5826 119.2736 119.1434 120.219 119.7015 120.0789 120.1423 119.7669 120.0907 119.6172 120.2007 120.1821 111.5422 111.2453 111.5092 107.1585 107.9738 107.1869 105.1116 111.3006 111.2529 109.7233 109.7344 109.625</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">23 23 14 14 14 6 6 3 3 2 2 5 5 2 2 4 4 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 2 2 16 16 2 2 15 15 4 4 24 24 4 4 25 25 5 5 26 26 5 5 27 27 18 18 22 22 17 17 22 22 17 17 17 18 18 18 7 7 28 28 8 8 29 29 6 6 30 30 6 6 31 31 9 9 34 34 10 10 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">14 14 23 23 23 3 3 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 22 22 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">12 13 40 41 42 4 5 15 16 7 8 7 8 9 10 9 10 12 24 12 24 13 25 13 25 19 26 19 26 20 27 20 27 17 30 17 30 18 31 18 31 14 28 14 28 14 29 14 29 21 34 21 34 21 35 21 35 15 32 15 32 16 33 16 33 37 38 39 37 38 39 1 13 1 13 1 12 1 12 11 32 11 32 11 33 11 33 20 36 20 36 19 36 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-0.4128 179.5568 179.9038 61.1868 -61.3908 171.8775 -9.8147 138.3973 -47.8137 160.3082 -18.1402 -18.0981 163.4535 -49.5393 129.7795 128.745 -51.9362 -178.5174 0.2708 -0.0463 178.742 178.9255 -0.6207 0.4126 -179.1335 179.4346 -0.6318 0.1008 -179.9656 -178.6029 0.5025 0.725 179.8304 176.3403 -3.9078 2.219 -178.0292 -174.5464 4.5801 -0.7882 178.3383 -0.3507 179.2805 -179.1479 0.4833 -0.3748 179.6069 179.158 -0.8603 -0.7071 179.5691 179.3598 -0.364 -0.9474 179.1914 179.9516 0.0904 0.498 179.5426 -177.5552 1.4894 0.9524 -179.2834 179.0056 -1.2302 -31.5268 88.0623 -152.3348 150.4877 -89.9232 29.6797 -179.6405 0.3913 0.735 -179.2333 -180.0051 -0.034 0.0127 179.9838 -2.1084 178.8467 178.1461 -0.8989 -0.802 179.4335 -179.924 0.3115 0.4875 -179.5425 -179.7897 0.1803 0.3347 -179.6353 -179.8046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.762378"
                                 y3="1.042258"
                                 z3="-0.148987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.551012"
                                 y3="1.14166"
                                 z3="0.218514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.203845"
                                 y3="0.110642"
                                 z3="0.006131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.674286"
                                 y3="0.315672"
                                 z3="-0.02401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.266047"
                                 y3="-1.293631"
                                 z3="-0.208867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.976839"
                                 y3="1.119572"
                                 z3="0.248624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.541629"
                                 y3="-0.710441"
                                 z3="0.378242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.208061"
                                 y3="1.55422"
                                 z3="-0.442138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.969209"
                                 y3="-1.961404"
                                 z3="0.802961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.006937"
                                 y3="-1.935509"
                                 z3="-1.428129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.774361"
                                 y3="1.335153"
                                 z3="0.32606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.926455"
                                 y3="-0.52741"
                                 z3="0.360654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.580489"
                                 y3="1.757788"
                                 z3="-0.473462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.431308"
                                 y3="0.707124"
                                 z3="-0.068159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.603879"
                                 y3="1.76784"
                                 z3="1.331339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.753329"
                                 y3="0.584908"
                                 z3="-0.796048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.99311"
                                 y3="1.866776"
                                 z3="1.366152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.14279"
                                 y3="0.699613"
                                 z3="-0.754353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.410001"
                                 y3="-3.271276"
                                 z3="0.593574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.455251"
                                 y3="-3.242858"
                                 z3="-1.633528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.155039"
                                 y3="-3.911724"
                                 z3="-0.623373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.263031"
                                 y3="1.46306"
                                 z3="0.361408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.739179"
                                 y3="0.050247"
                                 z3="0.250404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.136376"
                                 y3="-1.667929"
                                 z3="0.713316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.528768"
                                 y3="2.359507"
                                 z3="-0.738545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.176761"
                                 y3="-1.457209"
                                 z3="1.746885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.544236"
                                 y3="-1.414172"
                                 z3="-2.210551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.581596"
                                 y3="-1.331004"
                                 z3="0.677042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.011542"
                                 y3="2.703178"
                                 z3="-0.795089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.997256"
                                 y3="2.192779"
                                 z3="2.130515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.270574"
                                 y3="0.08818"
                                 z3="-1.635753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.474661"
                                 y3="2.366219"
                                 z3="2.204993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.738786"
                                 y3="0.290005"
                                 z3="-1.567882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.95691"
                                 y3="-3.790843"
                                 z3="1.378874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.258457"
                                 y3="-3.741288"
                                 z3="-2.581302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.502516"
                                 y3="-4.930695"
                                 z3="-0.785358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.6557"
                                 y3="1.473474"
                                 z3="1.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.582485"
                                 y3="2.400167"
                                 z3="-0.118571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.764799"
                                 y3="0.640977"
                                 z3="-0.165461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.682839"
                                 y3="0.587369"
                                 z3="0.086814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.672258"
                                 y3="-0.830165"
                                 z3="-0.394835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.611795"
                                 y3="-0.20483"
                                 z3="1.306298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C21H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO/c1-16-8-12-19(13-9-16)22-21(17-6-4-3-5-7-17)18-10-14-20(23-2)15-11-18/h3-15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,21,19,20,9,10,17,18,7,8,15,16,12,13,11,5,4,6,14,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:42ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s4;s5;s5;;s7;s8;s1s12s13;s6;s6;s11s15;s11s16;s9;s10;s19s20;s11;s1;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.324858 0.000000 5.638196 1.295343 0.000000 4.154039 2.386006 1.484972 0.000000 6.465437 2.488876 1.496331 2.527631 0.000000 7.749810 1.426316 2.414979 3.748506 2.993268 0.000000 3.704477 3.608354 2.505569 1.402497 2.927089 4.876710 0.000000 3.602945 2.866906 2.510328 1.412001 3.779667 4.263738 2.431662 0.000000 7.432527 3.185196 2.510850 3.585669 1.401483 3.288620 3.751170 4.899482 0.000000 6.617273 3.532198 2.507641 3.140999 1.402050 4.003191 3.355437 4.249306 2.429897 0.000000 10.551508 4.229147 5.136567 6.538114 5.246098 2.806885 7.596768 7.027968 5.057065 6.041750 0.000000 2.468644 4.780555 3.793497 2.435368 4.299828 6.129762 1.396980 2.816121 5.120498 4.544674 8.898007 0.000000 2.319031 4.234117 3.787456 2.432142 4.917012 5.640268 2.810122 1.387797 6.013435 5.236550 8.403652 2.457147 0.000000 1.374989 5.009443 4.269983 2.785023 5.107638 6.429216 2.404090 2.408373 6.086499 5.341446 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4631757 0.1334253 0.1106269</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.92394 -9.91385 -9.90715 -9.90669 -9.90639 -9.90611 -9.90549 -9.90540 -9.90370 -9.90319 -9.89917 -9.89860 -9.89714 -9.89023 -9.88970 -9.88955 -9.88856 -9.87984 -0.98400 -0.85601 -0.78867 -0.78203 -0.76827 -0.71308 -0.68993 -0.68547 -0.68274 -0.67871 -0.66918 -0.64381 -0.61435 -0.57349 -0.55809 -0.55166 -0.54317 -0.53902 -0.52341 -0.49879 -0.48481 -0.47656 -0.44875 -0.43117 -0.42425 -0.42229 -0.41310 -0.40982 -0.40334 -0.39807 -0.39001 -0.38175 -0.37998 -0.37700 -0.36951 -0.36734 -0.36652 -0.34531 -0.34152 -0.33429 -0.32960 -0.32159 -0.31372 -0.31180 -0.30793 -0.30160 -0.29414 -0.28856 -0.28073 -0.26578 -0.23770 -0.23340 -0.22812 -0.22061 -0.21504 -0.18829 -0.17319</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.07078 -0.04321 -0.03962 -0.03046 -0.02363 -0.01124 0.02049 0.04933 0.08857 0.09389 0.09529 0.09883 0.10444 0.11170 0.11319 0.11679 0.13074 0.13669 0.14073 0.14466 0.14645 0.15061 0.15261 0.15992 0.16570 0.16758 0.17018 0.17408 0.17517 0.18023 0.18535 0.19080 0.19833 0.20646 0.20903 0.21213 0.21312 0.22030 0.22383 0.23469 0.23796 0.25116 0.26024 0.26430 0.26818 0.27333 0.28150 0.28421 0.29067 0.29581 0.30373 0.30565 0.31272 0.31456 0.31798 0.32281 0.33669 0.34215 0.34580 0.34752 0.34954 0.36172 0.36274 0.36612 0.37140 0.37447 0.37533 0.38010 0.38156 0.38638 0.39642 0.39774 0.40208 0.40829 0.41350 0.41527 0.41920 0.42163 0.43329 0.43505 0.43728 0.44304 0.44615 0.45297 0.45539 0.46368 0.46618 0.47672 0.48281 0.49296 0.50488 0.51618 0.52724 0.53373 0.54710 0.55360 0.57093 0.57720 0.58185 0.59566 0.60680 0.62725 0.63092 0.64588 0.65087 0.65314 0.65876 0.66381 0.66817 0.67679 0.69085 0.69848 0.72088 0.72992 0.74840 0.75652 0.76566 0.78324 0.78700 0.80093 0.81114 0.84843 0.86704 0.87836 0.88824 0.90562 0.91965 0.92481 0.94115 0.94463 0.96414 0.97446 0.98794 0.99662 1.01106 1.01955 1.03238 1.03522 1.04958 1.05438 1.06162 1.07386 1.08412 1.09476 1.09977 1.11308 1.12687 1.14576 1.16125 1.18775 1.20206 1.20958 1.22161 1.24811 1.26929 1.28639 1.29503 1.36116 1.39733 1.40161 1.47859 1.49861 1.51638 1.53169 1.79693 22.27449 22.34735 22.40985 22.51676 22.54086 22.55118 22.56047 22.57443 22.58196 22.59604 22.62444 22.63088 22.66669 22.68152 22.68699 22.71696 22.72853 22.74019 22.79588 22.80472 22.81355 31.59086 41.56414</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="268">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                               id="mol.l202.orient"
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                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO/c1-16-8-12-19(13-9-16)22-21(17-6-4-3-5-7-17)18-10-14-20(23-2)15-11-18/h3-15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,21,19,20,9,10,17,18,7,8,15,16,12,13,11,5,4,6,14,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:42ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s4;s5;s5;;s7;s8;s1s12s13;s6;s6;s11s15;s11s16;s9;s10;s19s20;s11;s1;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.401543 0.000000 5.734342 1.319631 0.000000 4.244209 2.400342 1.491746 0.000000 6.636917 2.501647 1.508818 2.580353 0.000000 7.811703 1.417793 2.440899 3.758389 3.013148 0.000000 3.757776 3.688214 2.549615 1.419340 3.001172 4.971705 0.000000 3.678535 2.825493 2.523434 1.427326 3.869241 4.200955 2.441204 0.000000 7.743793 3.122491 2.539073 3.723020 1.420082 3.187867 4.055413 4.989926 0.000000 6.724750 3.643074 2.550234 3.156917 1.420533 4.137134 3.205641 4.421612 2.445069 0.000000 10.663596 4.287340 5.226830 6.612688 5.324804 2.873326 7.771367 7.014454 4.982926 6.236852 0.000000 2.495507 4.849966 3.846081 2.469036 4.406423 6.209182 1.411658 2.827748 5.449328 4.463116 9.055308 0.000000 2.383206 4.215548 3.817405 2.463105 5.031135 5.595500 2.820996 1.400144 6.171464 5.397772 8.398820 2.458047 0.000000 1.400190 5.059375 4.338672 2.847368 5.251702 6.468944 2.442273 2.442046 6.367614 5.418068 9.331624 1.416892 1.421215 0.000000 8.633770 2.432242 3.591952 4.785363 4.203380 1.422557 5.996978 5.061578 4.044570 5.444363 2.466660 7.171830 6.395138 7.342070 0.000000 8.606026 2.504941 3.122362 4.500143 3.196831 1.424939 5.612404 5.050242 3.378557 3.948244 2.469141 6.901145 6.436477 7.251632 2.445103 0.000000 10.020238 3.732143 4.829522 6.113994 5.196744 2.460162 7.306225 6.412504 4.836972 6.339649 1.420191 8.525236 7.757647 8.722892 1.409036 2.817858 0.000000 9.992994 3.777492 4.496397 5.895178 4.438617 2.459216 7.000155 6.397877 4.317787 5.131149 1.419363 8.302431 7.785376 8.644999 2.813038 1.409465 2.429847 0.000000 8.759250 4.482991 3.838586 4.920079 2.459147 4.377454 5.002984 6.256774 1.410828 2.823037 5.638163 6.348084 7.373691 7.417173 5.182918 4.233765 5.730890 4.918037 0.000000 7.882643 4.858578 3.847654 4.512542 2.461039 5.105002 4.353076 5.817820 2.824031 1.412696 6.761558 5.536060 6.745666 6.629171 6.331248 4.691162 7.038202 5.633763 2.445504 0.000000 8.828196 5.203426 4.354804 5.246779 2.846108 5.209999 5.133889 6.611059 2.449872 2.450064 6.498637 6.392886 7.627820 7.538087 6.225896 4.820083 6.777344 5.543542 1.414927 1.414370 0.000000 12.172358 5.805239 6.732062 8.127688 6.732388 4.392303 9.273173 8.513810 6.279529 7.563023 1.519192 10.567797 9.892168 10.845389 3.860391 3.862259 2.560631 2.559898 6.736644 7.935054 7.558421 0.000000 1.465749 7.458369 6.622939 5.153513 7.290545 8.865364 4.301993 4.893291 8.330087 7.228559 11.735013 2.891362 3.728049 2.452905 9.729229 9.612382 11.118885 11.016716 9.188768 8.215340 9.144275 13.252050 0.000000 4.651843 4.040232 2.775008 2.179785 2.650741 5.150187 1.094839 3.438028 3.518071 2.708627 7.802216 2.164616 3.915706 3.429233 6.195943 5.662328 7.423515 6.995620 4.240920 3.610788 4.287264 9.264685 4.951228 0.000000 4.557057 2.476467 2.697536 2.167290 4.167513 3.697618 3.424146 1.094065 5.204062 4.853261 6.366716 3.921556 2.174909 3.441292 4.439075 4.588346 5.739159 5.844865 6.533897 6.259580 6.987350 7.829135 5.863881 4.331826 0.000000 7.966104 2.941794 2.737632 3.954770 2.177253 2.874130 4.448875 5.072097 1.095124 3.437053 4.578540 5.801195 6.286375 6.599389 3.379065 3.399775 4.183961 4.219217 2.176379 3.919140 3.441939 5.875805 8.630009 4.054737 5.164727 0.000000 6.107965 3.862416 2.757962 2.956337 2.179486 4.540137 2.975685 4.030613 3.438475 1.095962 6.777932 4.039602 4.862728 4.868772 5.917044 4.355218 6.879748 5.607296 3.918997 2.177671 3.442314 8.127972 6.639079 2.740188 4.519358 4.342622 0.000000 2.788647 5.807635 4.717471 3.451608 5.030485 7.127556 2.169543 3.921555 5.971642 4.925270 9.938845 1.093951 3.457107 2.192837 8.096246 7.768190 9.433072 9.159180 6.694897 5.794374 6.623947 11.441217 2.590043 2.478339 5.015212 6.388250 4.537455 0.000000 2.559975 4.886540 4.704388 3.462934 6.005266 6.199493 3.914926 2.182199 7.137751 6.390410 8.899566 3.438713 1.094201 2.168618 6.887200 7.062104 8.216966 8.353890 8.379652 7.758262 8.657666 10.357013 4.022933 5.009560 2.534775 7.188026 5.808478 4.349708 0.000000 8.288931 2.622384 3.778259 4.738717 4.599572 2.169194 5.922527 4.874424 4.452880 5.931747 3.461133 6.983187 6.105460 7.061844 1.095075 3.432151 2.184320 3.907830 5.684882 6.902394 6.802738 4.742892 9.396671 6.206786 4.262130 3.648433 6.371382 7.909849 6.536975 0.000000 8.258202 2.759815 2.967962 4.235524 2.836169 2.183725 5.231382 4.874905 3.334625 3.220752 3.456783 6.501610 6.203041 6.914954 3.439521 1.094957 3.912771 2.175335 4.062025 3.957943 4.333855 4.734412 9.201044 5.243229 4.554329 3.689224 3.504359 7.322422 6.880418 4.337659 0.000000 10.714748 4.599644 5.731479 6.947352 6.147873 3.448213 8.130302 7.169728 5.685403 7.350540 2.179006 9.306552 8.465466 9.455545 2.168572 3.915070 1.097242 3.427632 6.551915 8.032994 7.684554 2.765246 11.828738 8.263792 6.463837 4.907038 7.913804 10.212742 8.863537 2.509208 5.009989 0.000000 10.669528 4.665777 5.226271 6.601816 4.977234 3.447452 7.635613 7.146387 4.885196 5.412726 2.177619 8.940679 8.510763 9.327389 3.910284 2.167316 3.427407 1.097361 5.244786 5.725262 5.651965 2.763180 11.657464 7.569723 6.630326 4.963511 5.854075 9.758744 9.088752 5.004932 2.492539 4.339295 0.000000 9.651675 5.197207 4.711086 5.829560 3.448293 4.923029 5.915992 7.140944 2.173136 3.918617 5.773959 7.241222 8.269869 8.318174 5.482278 4.809894 5.854622 5.260575 1.095603 3.440027 2.180884 6.717174 10.055857 5.134969 7.373221 2.501912 5.014579 7.551533 9.264984 5.954644 4.815472 6.549546 5.581136 0.000000 8.201377 5.765187 4.724145 5.211586 3.450757 6.039574 4.920907 6.448045 3.919874 2.175740 7.619037 5.942784 7.255627 7.038998 7.316802 5.509475 7.994618 6.406853 3.440445 1.095869 2.180730 8.735581 8.429742 4.195483 6.936882 5.014970 2.503736 6.089367 8.247842 7.917511 4.654796 9.014387 6.360589 4.348633 0.000000 9.763240 6.277449 5.450581 6.315700 3.941906 6.197609 6.112721 7.687205 3.443024 3.443544 7.202556 7.311725 8.669909 8.509635 7.154833 5.705420 7.584394 6.267436 2.182353 2.181652 1.095799 8.122219 9.984423 5.203959 8.077973 4.347429 4.347974 7.440641 9.708586 7.762726 5.217921 8.458031 6.245582 2.515256 2.514722 0.000000 12.680248 6.301272 7.251941 8.646346 7.253118 4.913213 9.762723 9.050164 6.636423 8.194473 2.181876 11.058479 10.419868 11.355435 4.124308 4.617502 2.734289 3.431276 7.069959 8.538976 8.025133 1.104644 13.743848 9.725336 8.378959 6.088264 8.836944 11.913656 10.888407 4.841365 5.564255 2.535510 3.755277 6.902086 9.398888 8.557985 0.000000 12.504847 6.259783 7.275755 8.598290 7.426641 4.891117 9.823529 8.826562 7.128609 8.220538 2.180719 11.063852 10.171352 11.219846 4.345059 4.363409 3.083732 3.096256 7.669565 8.681724 8.430969 1.108008 13.656993 9.913256 8.043535 6.745487 8.674708 11.987883 10.535496 5.176175 5.193022 3.185909 3.205285 7.730004 9.439035 9.028079 1.780476 0.000000 12.660615 6.319570 7.093935 8.533309 6.879162 4.911936 9.598347 9.037859 6.379369 7.552865 2.181427 10.933620 10.429703 11.308720 4.621735 4.115400 3.437310 2.725654 6.620647 7.744761 7.310318 1.104596 13.681401 9.494259 8.425367 6.118178 8.151660 11.757541 10.957020 5.581010 4.813925 3.765833 2.519481 6.560882 8.466414 7.751837 1.787016 1.780762 0.000000 2.048933 8.379873 7.615786 6.130979 8.348508 9.792734 5.367207 5.712085 9.402511 8.286193 12.657532 3.962975 4.431736 3.327456 10.618186 10.560651 12.012295 11.959682 10.282354 9.284289 10.235774 14.171479 1.099675 6.047283 6.605933 9.675746 7.654586 3.684067 4.485084 10.244251 10.158374 12.695109 12.606590 11.148893 9.468060 11.073323 14.666373 14.532030 14.631774 0.000000 2.133891 7.582524 6.623856 5.204606 7.115850 8.953707 4.223767 5.127061 8.207933 6.842772 11.794773 2.874726 4.100494 2.777148 9.940865 9.555339 11.299865 10.964407 8.947539 7.726429 8.737497 13.302277 1.107237 4.742014 6.137815 8.642552 6.183664 2.382223 4.525045 9.722591 9.031173 12.082745 11.518394 9.857411 7.811962 9.517524 13.849709 13.727279 13.648763 1.804740 0.000000 2.133244 7.482518 6.620235 5.208339 7.212792 8.880181 4.232465 5.123951 8.105085 7.255971 11.746621 2.882206 4.096209 2.777824 9.667345 9.704680 11.063451 11.097685 8.928133 8.178400 8.969059 13.264736 1.107163 4.747520 6.128735 8.342003 6.816475 2.388091 4.517746 9.273062 9.361316 11.726475 11.785127 9.716108 8.465891 9.784091 13.681763 13.738181 13.702245 1.804803 1.809765 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4474120 0.1308336 0.1068030</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= 255 255 255 255 255 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 79941 LenC2= 13046 LenP2D= 41003.</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= 268 RedAO= T EigKep= 5.93D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 254 254 255 255 255 MxSgAt= 42 MxSgA2= 42.</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">-939.976311717497</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.100844246472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124532528975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.283943327971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183099081499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.297842354037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013899026067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.312702571089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014860217052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314735958322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002033387233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314857334292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121375970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314870635174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013300883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314873488910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002853735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314942530245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069041335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314942698435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314942751988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314942944706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314942969839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314942970610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314942970750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314942970723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.314942970751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-940.314942971</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">9.364509588725e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.628042147779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.030739180637e+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=659644823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237322 IEndB=      237322 NGot=   939524096 MDV=   289611694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611694 LenY=   289539429</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=  36046 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">4.84018315e-01 -1.24505230e+00 4.34543636e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009274109 0.006347299 -0.002088309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013909394 0.015282162 0.007725215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014424757 -0.009498334 -0.003770985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011679484 0.000539963 -0.002159368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101699 0.011185314 0.004663274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018137054 0.000683547 -0.000380648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002447868 -0.009003181 0.000442713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005486366 0.010066802 -0.002538370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003700637 0.001164717 0.006493255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004822989 0.001146344 -0.005660099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007985497 -0.001696590 0.001275371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003268811 -0.002698086 0.001994495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004064186 -0.000275697 0.000627047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000451275 0.010459839 -0.003849930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004291783 0.003601302 0.003039907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003183121 -0.003084877 -0.005603274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001536499 0.000620733 0.003747497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000972493 -0.001224234 -0.002767730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004964712 -0.004183060 0.008257039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001739703 -0.004183797 -0.009437797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003676680 -0.010417102 -0.001565734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011116592 0.001571220 0.000036679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006181879 0.011444403 -0.003935328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232493 -0.001393742 -0.000018100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001897601 -0.001532703 0.000587422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437204 0.002146957 0.002784038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002324767 0.002127665 -0.002435097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004460627 -0.004513938 0.002059681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003096173 0.002466780 -0.001155199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003626339 0.001179806 0.001077631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002504019 -0.001235050 -0.003012303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003189403 0.001982493 0.004076100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003716684 -0.002042387 -0.003590336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002229966 -0.002392450 0.003351819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000768795 -0.002252471 -0.004256523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001495125 -0.004649754 -0.000733082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000877367 0.000923459 0.004463289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003225429 0.004132392 -0.001986550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001384084 -0.003148927 -0.003171697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005371399 -0.005855855 0.002298728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001896646 -0.008711650 -0.002314399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001503218 -0.005079314 0.007429656</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018137054</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005245799</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">-940.325243449886</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325395270923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151821037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325392671238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002599685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325396231099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003559860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325501244365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105013266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325500973446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000270918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325501495595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000522149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325501580793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325501635927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325501636419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325501636495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325501636528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-940.325501637</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">9.354293110396e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.588899471161e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.011744969807e+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=659644823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237322 IEndB=      237322 NGot=   939524096 MDV=   289611694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611694 LenY=   289539429</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=  36046 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="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.798376 -13.989533 -9.969463 -9.955125 -9.953688 -9.928213 -9.920569 -9.912568 -9.912118 -9.911548 -9.910979 -9.910709 -9.910674 -9.909998 -9.909511 -9.904063 -9.903713 -9.903107 -9.894016 -9.893727 -9.893692 -9.891763 -9.885443 -0.973835 -0.850741 -0.782372 -0.776819 -0.760907 -0.709875 -0.685652 -0.682708 -0.679023 -0.674543 -0.663563 -0.642568 -0.614396 -0.574225 -0.557106 -0.550302 -0.540186 -0.538593 -0.522378 -0.495976 -0.482341 -0.473407 -0.448239 -0.429386 -0.422335 -0.417236 -0.410185 -0.408005 -0.402207 -0.397461 -0.389955 -0.380325 -0.378095 -0.375152 -0.369058 -0.364066 -0.361611 -0.345229 -0.341748 -0.335436 -0.330028 -0.320080 -0.313829 -0.312880 -0.307570 -0.302871 -0.295457 -0.287190 -0.281982 -0.264467 -0.240455 -0.232341 -0.228190 -0.219727 -0.212552 -0.192470 -0.171733 -0.082504 -0.047548 -0.042359 -0.034372 -0.025677 -0.014243 0.020147 0.040235 0.086017 0.089023 0.094481 0.095479 0.101292 0.107764 0.109334 0.116135 0.127452 0.136844 0.138861 0.142901 0.145268 0.148807 0.154015 0.155279 0.161158 0.163710 0.164428 0.166955 0.169581 0.179398 0.180666 0.186127 0.192306 0.201251 0.204498 0.207586 0.213140 0.216631 0.227422 0.231750 0.233853 0.251371 0.257569 0.260856 0.266089 0.272012 0.279280 0.283734 0.285883 0.290909 0.296479 0.300280 0.304308 0.309965 0.318226 0.324638 0.331362 0.336579 0.340558 0.345193 0.347674 0.356091 0.361184 0.362268 0.365223 0.370794 0.372534 0.377159 0.382298 0.384560 0.385364 0.392235 0.393617 0.402130 0.404797 0.409933 0.413283 0.416616 0.422272 0.428130 0.430925 0.436052 0.437323 0.447284 0.449175 0.452035 0.454496 0.467925 0.474157 0.488314 0.497964 0.502990 0.517518 0.521144 0.536616 0.547701 0.562183 0.570279 0.573197 0.587850 0.601381 0.614800 0.624790 0.631216 0.636084 0.638731 0.646498 0.652096 0.665106 0.671526 0.682363 0.689747 0.708411 0.716752 0.739180 0.755483 0.762198 0.778096 0.782819 0.798261 0.816511 0.846365 0.862344 0.885589 0.897881 0.903886 0.915827 0.921360 0.936128 0.948387 0.970818 0.975014 0.981507 0.990990 1.002140 1.019716 1.027859 1.028945 1.043881 1.049652 1.056648 1.071033 1.078562 1.088935 1.097641 1.110834 1.128229 1.141067 1.166179 1.182398 1.191996 1.211375 1.222382 1.247182 1.262127 1.283996 1.300422 1.343768 1.374086 1.407518 1.469143 1.492403 1.502708 1.545842 1.780772 22.271525 22.347012 22.408013 22.507701 22.531212 22.549567 22.553577 22.573166 22.576971 22.591942 22.615253 22.623146 22.654753 22.668060 22.677537 22.712230 22.717257 22.728155 22.774991 22.786950 22.795111 31.594815 41.552243</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">29.116416 22.044819 15.956972 15.958286 15.954765 15.955884 15.953660 15.955998 15.955672 15.954714 15.952950 15.955608 15.954623 15.954613 15.954311 15.956672 15.953951 15.954467 15.954554 15.955224 15.954898 15.954599 15.956263 2.543727 1.858019 1.525914 1.521875 1.537700 1.625412 1.608251 1.633369 1.612383 1.637571 1.603168 1.620390 1.616166 1.635802 1.488604 1.464321 1.478694 1.521472 1.580349 1.281644 1.350440 1.209951 1.386174 1.373784 1.415331 1.165336 1.286965 1.346043 1.358379 1.249557 1.303464 1.264407 1.192680 1.260008 1.340599 0.975496 1.186279 1.195000 1.321923 1.161126 1.091450 1.270871 1.439259 1.472395 1.316924 1.507687 1.354451 1.369114 1.957471 1.478642 1.293974 1.137344 1.155667 1.337499 1.241398 1.752171 1.580652 1.642144 1.355757 1.450699 1.427129 1.376563 1.572696 1.773751 1.905535 1.178749 1.604730 1.196678 1.269220 1.207677 1.530333 1.211372 1.669202 1.142938 1.157848 1.165543 1.223306 1.211589 1.290298 1.303565 1.318864 1.485181 1.263710 1.186656 1.267136 1.569911 0.966464 1.372703 1.515206 1.640760 1.141415 1.310528 1.166485 1.154864 1.123331 1.110992 1.600010 1.280184 1.297709 1.395542 1.464746 1.240885 1.284620 1.660752 1.624829 1.545042 1.566763 1.788886 1.482897 1.608639 1.540610 1.340662 1.396197 1.572444 1.473322 1.830289 1.553724 1.664438 1.614982 1.827628 1.696281 1.912014 1.624298 1.693412 1.515687 1.847535 1.548420 1.728634 1.853692 1.753105 1.595340 1.743719 2.005531 1.757373 1.713536 2.032027 1.855015 1.990339 2.171147 1.950155 1.922015 2.197377 1.749771 2.095903 1.767794 1.894416 1.895833 2.096738 1.830428 2.022116 2.165244 2.108795 2.162152 2.574093 1.774486 2.315401 2.075165 2.027555 2.866623 2.987364 2.741162 2.542747 2.290885 2.740549 2.269838 2.093050 2.337453 2.595422 2.218753 2.336701 2.400535 2.443640 2.404554 2.359029 2.239714 2.603758 2.284968 2.322392 2.428353 2.815747 2.760591 2.800126 2.810819 2.867973 2.756172 2.873644 2.888602 2.866945 2.907626 3.010138 2.885147 3.022457 2.898387 2.912604 2.749958 2.600182 2.926314 3.071208 2.861838 2.727756 2.665774 2.754312 2.770792 2.871772 2.797715 2.827345 2.725776 2.670388 2.622279 2.636533 2.802695 2.695143 2.596639 2.725573 2.780903 2.759232 2.774004 2.961946 2.970188 2.928964 4.140436 5.372937 57.410533 57.408862 57.405846 57.391235 57.413062 57.411205 57.407374 57.405480 57.407628 57.408348 57.402618 57.400510 57.395148 57.385874 57.395707 57.394530 57.395514 57.399076 57.381367 57.381383 57.382111 80.066631 105.841652</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.354293110396D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3251.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T19:10:31.000+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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.253026 -0.061814 -0.149340 0.360375 0.288450 0.278220 -0.364195 -0.375381 -0.361488 -0.391681 0.463837 -0.383636 -0.370979 0.326984 -0.402157 -0.345634 -0.385644 -0.402134 -0.232873 -0.227606 -0.242445 -0.825221 -0.540709 0.252214 0.271686 0.258183 0.258079 0.246711 0.257984 0.255360 0.255237 0.234674 0.234210 0.232706 0.232092 0.232402 0.223529 0.234436 0.224563 0.245397 0.223897 0.224739</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.92821 -9.92057 -9.91257 -9.91212 -9.91155 -9.91098 -9.91071 -9.91067 -9.91000 -9.90951 -9.90406 -9.90371 -9.90311 -9.89402 -9.89373 -9.89369 -9.89176 -9.88544 -0.97384 -0.85074 -0.78237 -0.77682 -0.76091 -0.70987 -0.68565 -0.68271 -0.67902 -0.67454 -0.66356 -0.64257 -0.61440 -0.57422 -0.55711 -0.55030 -0.54019 -0.53859 -0.52238 -0.49598 -0.48234 -0.47341 -0.44824 -0.42939 -0.42234 -0.41724 -0.41019 -0.40800 -0.40221 -0.39746 -0.38996 -0.38033 -0.37809 -0.37515 -0.36906 -0.36407 -0.36161 -0.34523 -0.34175 -0.33544 -0.33003 -0.32008 -0.31383 -0.31288 -0.30757 -0.30287 -0.29546 -0.28719 -0.28198 -0.26447 -0.24046 -0.23234 -0.22819 -0.21973 -0.21255 -0.19247 -0.17173</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.08250 -0.04755 -0.04236 -0.03437 -0.02568 -0.01424 0.02015 0.04024 0.08602 0.08902 0.09448 0.09548 0.10129 0.10776 0.10933 0.11614 0.12745 0.13684 0.13886 0.14290 0.14527 0.14881 0.15402 0.15528 0.16116 0.16371 0.16443 0.16695 0.16958 0.17940 0.18067 0.18613 0.19231 0.20125 0.20450 0.20759 0.21314 0.21663 0.22742 0.23175 0.23385 0.25137 0.25757 0.26086 0.26609 0.27201 0.27928 0.28373 0.28588 0.29091 0.29648 0.30028 0.30431 0.30997 0.31823 0.32464 0.33136 0.33658 0.34056 0.34519 0.34767 0.35609 0.36118 0.36227 0.36522 0.37079 0.37253 0.37716 0.38230 0.38456 0.38536 0.39224 0.39362 0.40213 0.40480 0.40993 0.41328 0.41662 0.42227 0.42813 0.43092 0.43605 0.43732 0.44728 0.44917 0.45204 0.45450 0.46792 0.47416 0.48831 0.49796 0.50299 0.51752 0.52114 0.53662 0.54770 0.56218 0.57028 0.57320 0.58785 0.60138 0.61480 0.62479 0.63122 0.63608 0.63873 0.64650 0.65210 0.66511 0.67153 0.68236 0.68975 0.70841 0.71675 0.73918 0.75548 0.76220 0.77810 0.78282 0.79826 0.81651 0.84637 0.86234 0.88559 0.89788 0.90389 0.91583 0.92136 0.93613 0.94839 0.97082 0.97501 0.98151 0.99099 1.00214 1.01972 1.02786 1.02895 1.04388 1.04965 1.05665 1.07103 1.07856 1.08894 1.09764 1.11083 1.12823 1.14107 1.16618 1.18240 1.19200 1.21138 1.22238 1.24718 1.26213 1.28400 1.30042 1.34377 1.37409 1.40752 1.46914 1.49240 1.50271 1.54584 1.78077 22.27153 22.34701 22.40801 22.50770 22.53121 22.54957 22.55358 22.57317 22.57697 22.59194 22.61525 22.62315 22.65475 22.66806 22.67754 22.71223 22.71726 22.72815 22.77499 22.78695 22.79511 31.59482 41.55224</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">42  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="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="268">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="268">1.13233 0.85935 0.94619 0.90063 0.97118 1.15458 1.30249 0.16798 0.34830 0.47594 1.15963 0.83039 0.86853 0.77701 0.96961 1.09697 0.88221 -0.03233 0.25719 0.28138 1.17445 0.81380 0.76689 0.43175 0.91227 0.88664 0.74685 -0.02587 0.17655 0.20982 1.17434 0.81384 0.74806 0.48057 0.89557 0.91588 0.79853 -0.13281 -0.24814 0.22767 1.17436 0.81383 0.75181 0.44767 0.83674 0.88128 0.88084 0.09485 -0.05430 -0.11180 1.17439 0.81405 0.76385 0.38615 0.83784 0.83501 0.90545 -0.06582 0.13272 -0.03555 1.17439 0.81391 0.75101 0.58740 0.91682 0.94340 0.74687 0.03668 0.16629 0.22935 1.17440 0.81397 0.75451 0.56152 0.93753 0.93231 0.73427 0.08564 0.14565 0.21880 1.17440 0.81397 0.75392 0.55440 0.80864 0.90551 0.89241 0.16089 0.06702 0.21601 1.17439 0.81398 0.75172 0.55920 0.83091 0.89509 0.88323 0.22965 0.08690 0.17203 1.17442 0.81408 0.75637 0.39339 0.89441 0.79944 0.87844 -0.12389 0.10652 -0.12851 1.17430 0.81410 0.74423 0.53270 0.92861 0.90612 0.80685 0.08670 0.08865 0.28985 1.17434 0.81407 0.74813 0.55731 0.91798 0.92713 0.78404 0.03667 0.14889 0.24987 1.17449 0.81399 0.77823 0.32473 0.77062 0.95116 0.79883 -0.05477 -0.07069 0.19447 1.17438 0.81404 0.75132 0.55094 0.92308 0.80021 0.89017 0.07564 0.21539 0.20380 1.17437 0.81403 0.75281 0.52234 0.91707 0.80423 0.89457 0.05046 0.22008 0.18085 1.17440 0.81407 0.75146 0.54526 0.91778 0.80245 0.89009 0.09057 0.23284 0.15179 1.17440 0.81404 0.75144 0.54915 0.91750 0.80274 0.88970 0.10991 0.21764 0.15617 1.17441 0.81413 0.75483 0.52904 0.82357 0.89723 0.88428 0.21237 0.04686 0.09481 1.17441 0.81415 0.75468 0.52474 0.81750 0.89675 0.89042 0.14371 0.06830 0.14546 1.17443 0.81416 0.75574 0.54121 0.81515 0.91360 0.87057 0.16169 0.15580 0.03709 1.17420 0.81433 0.72354 0.72869 0.87371 0.92480 0.93016 0.15230 0.23962 0.25006 1.17435 0.81432 0.74856 0.68772 0.82961 0.84210 0.96362 0.15066 0.14027 0.18656 0.51466 0.23097 0.51059 0.21002 0.51506 0.22564 0.51509 0.22372 0.51564 0.24374 0.51141 0.23717 0.51409 0.23586 0.51578 0.23467 0.51654 0.25659 0.51638 0.25755 0.51580 0.25475 0.51586 0.25564 0.51573 0.25445 0.51022 0.26762 0.50721 0.25898 0.51041 0.26675 0.51287 0.24021 0.51165 0.26589 0.51154 0.26494</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.258981 -0.090592 -0.093157 0.326494 0.284732 0.251921 -0.366115 -0.358601 -0.347168 -0.397097 0.435344 -0.372106 -0.358443 0.318923 -0.398977 -0.330812 -0.370700 -0.382682 -0.231540 -0.230134 -0.239451 -0.811415 -0.537760 0.254368 0.279390 0.259292 0.261188 0.240615 0.251424 0.250055 0.249549 0.226868 0.226071 0.229454 0.228503 0.229819 0.222159 0.233815 0.222846 0.246919 0.222460 0.223521</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">5.24797959e-01 -1.27796966e+00 -1.35667825e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3339 -3.2483 -0.3448</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5284</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.2343 -129.0037 -131.3569</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.0601 -1.6146 3.2986</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.6306 -7.1387 -9.4919 -7.0601 -1.6146 3.2986</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.7606 -5.8991 -5.5582 -12.6283 -27.5004 10.1765 -14.2577 3.4065 -7.0019 -4.6779</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8209.4654 -2604.4640 -578.6419 -292.1987 203.1797 227.8176 -143.6612 141.8633 -163.8349 -2140.0542 -1764.6518 -529.0556 -42.6975 10.2003 9.3864</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">-940.3255016</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.591E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.369E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.3644685,-5.3074431,-7.0570254,-5.2490343,-1.2004338,2.4523988</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.524798 -1.2779697 -0.1356678</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="5.84053201"
                        y3="1.20217509"
                        z3="-0.11617988">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010860 -0.000002989 0.000007198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000087349 -0.000082772 0.000111694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000169762 0.000240875 0.000161111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000139703 0.000056631 -0.000133758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000054680 -0.000178482 -0.000112680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000091526 -0.000069274 -0.000167045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000029348 -0.000073189 0.000037112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000057182 -0.000088277 -0.000001935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046962 -0.000031357 0.000004353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019796 0.000026256 0.000044038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000045776 0.000004898 0.000029700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000079132 -0.000048028 0.000003341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017880 -0.000029389 0.000019801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000039276 0.000071970 -0.000004073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000071598 0.000041501 0.000011193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000097179 0.000024093 0.000030689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000028918 0.000010501 0.000005112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000057042 -0.000026451 -0.000008060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014079 0.000038452 0.000032089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002716 -0.000022767 0.000026901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014909 0.000027863 -0.000037541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000084906 0.000004864 -0.000009664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000045578 0.000014602 -0.000006872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003154 0.000017755 -0.000026089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015751 0.000023053 0.000012206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007612 0.000022743 0.000002796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014958 0.000001740 0.000003508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000023097 0.000002844 0.000015161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000023525 0.000012573 -0.000018829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000015662 0.000009911 -0.000005177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007317 0.000000255 -0.000025316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007048 0.000005065 0.000015938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003020 -0.000004812 -0.000010231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002044 -0.000006372 0.000003656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004664 -0.000000258 -0.000013387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001022 -0.000006581 -0.000002374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004285 -0.000001966 0.000032153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002925 0.000022023 0.000000429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002895 -0.000018301 -0.000025146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002707 0.000016436 -0.000000061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000009000 -0.000009465 -0.000021908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000002970 0.000003823 0.000019966</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.54077379"
                        y3="1.0606954"
                        z3="0.37235576"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.23193278"
                        y3="0.02704619"
                        z3="0.09681949"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.70122703"
                        y3="0.27552801"
                        z3="0.02799315"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.27396211"
                        y3="-1.37883689"
                        z3="-0.11316638"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.95767852"
                        y3="1.08101776"
                        z3="0.32646162"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.65309806"
                        y3="-0.7702729"
                        z3="0.14951296"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.18458287"
                        y3="1.60883548"
                        z3="-0.13300034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.16264558"
                        y3="-1.96536316"
                        z3="0.82644084"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.11313972"
                        y3="-2.13366002"
                        z3="-1.25259981"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.81498404"
                        y3="1.37672542"
                        z3="0.2603809"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.04019942"
                        y3="-0.51072627"
                        z3="0.1125717"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.55711265"
                        y3="1.88165744"
                        z3="-0.17918415"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.49465487"
                        y3="0.82058992"
                        z3="-0.05669449"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.64594288"
                        y3="1.7577161"
                        z3="1.37146925"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7178848"
                        y3="0.5753322"
                        z3="-0.76753077"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.04932602"
                        y3="1.88099374"
                        z3="1.34501194"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.11829805"
                        y3="0.73240577"
                        z3="-0.79511584"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.65072856"
                        y3="-3.27488022"
                        z3="0.63311524"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.38902522"
                        y3="-3.43842746"
                        z3="-1.45538776"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.27014416"
                        y3="-4.01503973"
                        z3="-0.51114723"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.32217822"
                        y3="1.5604993"
                        z3="0.20999672"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.85320829"
                        y3="0.15059833"
                        z3="0.01456397"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3110942"
                        y3="-1.80012755"
                        z3="0.29478848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.44877897"
                        y3="2.41465492"
                        z3="-0.21190512"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.4674084"
                        y3="-1.39125404"
                        z3="1.70781159"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.7963289"
                        y3="-1.6903943"
                        z3="-1.98601717"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.74524895"
                        y3="-1.34008359"
                        z3="0.22120031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.93468216"
                        y3="2.90044926"
                        z3="-0.30872594"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.05949315"
                        y3="2.17548802"
                        z3="2.19653452"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.20547457"
                        y3="0.07526927"
                        z3="-1.59596499"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.5593308"
                        y3="2.39074543"
                        z3="2.1720484"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.68291323"
                        y3="0.34344028"
                        z3="-1.65192183"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.33012528"
                        y3="-3.71545785"
                        z3="1.37112459"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.09169049"
                        y3="-4.00351504"
                        z3="-2.34600384"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.65534637"
                        y3="-5.02933273"
                        z3="-0.66478268"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.76340153"
                        y3="1.57252851"
                        z3="1.22262476"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.59383059"
                        y3="2.51829534"
                        z3="-0.2763297"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.80966792"
                        y3="0.75286948"
                        z3="-0.36465128"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.81875412"
                        y3="0.67127217"
                        z3="-0.0622808"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.76537165"
                        y3="-0.59572589"
                        z3="-0.79861414"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.77960764"
                        y3="-0.35773117"
                        z3="0.99537694"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19NO/c1-16-8-12-19(13-9-16)22-21(17-6-4-3-5-7-17)18-10-14-20(23-2)15-11-18/h3-15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,21,19,20,9,10,17,18,7,8,15,16,12,13,11,5,4,6,14,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:42ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s4;s5;s5;;s7;s8;s1s12s13;s6;s6;s11s15;s11s16;s9;s10;s19s20;s11;s1;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290998</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H19NO)]</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="5.84053"
                        y3="1.20217"
                        z3="-0.11618"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.54077"
                        y3="1.06069"
                        z3="0.37236"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.23193"
                        y3="0.02705"
                        z3="0.09682"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.70123"
                        y3="0.27553"
                        z3="0.02799"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.27396"
                        y3="-1.37884"
                        z3="-0.11317"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.95768"
                        y3="1.08102"
                        z3="0.32646"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.6531"
                        y3="-0.77027"
                        z3="0.14951"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.18458"
                        y3="1.60884"
                        z3="-0.1330"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.16265"
                        y3="-1.96536"
                        z3="0.82644"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.11314"
                        y3="-2.13366"
                        z3="-1.2526"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.81498"
                        y3="1.37673"
                        z3="0.26038"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.0402"
                        y3="-0.51073"
                        z3="0.11257"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.55711"
                        y3="1.88166"
                        z3="-0.17918"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.49465"
                        y3="0.82059"
                        z3="-0.05669"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.64594"
                        y3="1.75772"
                        z3="1.37147"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.71789"
                        y3="0.57533"
                        z3="-0.76753"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.04933"
                        y3="1.88099"
                        z3="1.34501"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1183"
                        y3="0.73241"
                        z3="-0.79512"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.65073"
                        y3="-3.27488"
                        z3="0.63312"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.38903"
                        y3="-3.43843"
                        z3="-1.45539"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.27014"
                        y3="-4.01504"
                        z3="-0.51115"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.32218"
                        y3="1.5605"
                        z3="0.2100"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.85321"
                        y3="0.1506"
                        z3="0.01456"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.31109"
                        y3="-1.80013"
                        z3="0.29479"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.44878"
                        y3="2.41466"
                        z3="-0.21191"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.46741"
                        y3="-1.39125"
                        z3="1.70781"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.79633"
                        y3="-1.69039"
                        z3="-1.98602"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.74525"
                        y3="-1.34008"
                        z3="0.2212"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.93468"
                        y3="2.90045"
                        z3="-0.30873"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.05949"
                        y3="2.17549"
                        z3="2.19653"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.20547"
                        y3="0.07527"
                        z3="-1.59597"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.55933"
                        y3="2.39075"
                        z3="2.17205"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.68291"
                        y3="0.34344"
                        z3="-1.65192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.33013"
                        y3="-3.71546"
                        z3="1.37113"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.09169"
                        y3="-4.00352"
                        z3="-2.3460"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.65535"
                        y3="-5.02933"
                        z3="-0.66478"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.7634"
                        y3="1.57253"
                        z3="1.22263"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.59383"
                        y3="2.5183"
                        z3="-0.27633"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.80967"
                        y3="0.75287"
                        z3="-0.36465"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.81875"
                        y3="0.67127"
                        z3="-0.06228"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.76537"
                        y3="-0.59573"
                        z3="-0.79861"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.77961"
                        y3="-0.35773"
                        z3="0.99538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C21H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</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/C21H19NO/c1-16-8-12-19(13-9-16)22-21(17-6-4-3-5-7-17)18-10-14-20(23-2)15-11-18/h3-15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,21,19,20,9,10,17,18,7,8,15,16,12,13,11,5,4,6,14,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:42ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s4;s5;s5;;s7;s8;s1s12s13;s6;s6;s11s15;s11s16;s9;s10;s19s20;s11;s1;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;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-10738.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=000290998-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290998</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000219 0.000063 0.092889 0.026680</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.580609e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1701.3997012109</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="5.840532"
                                 y3="1.202175"
                                 z3="-0.11618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.540774"
                                 y3="1.060695"
                                 z3="0.372356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.231933"
                                 y3="0.027046"
                                 z3="0.096819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.701227"
                                 y3="0.275528"
                                 z3="0.027993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.273962"
                                 y3="-1.378837"
                                 z3="-0.113166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.957679"
                                 y3="1.081018"
                                 z3="0.326462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.653098"
                                 y3="-0.770273"
                                 z3="0.149513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.184583"
                                 y3="1.608835"
                                 z3="-0.1330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.162646"
                                 y3="-1.965363"
                                 z3="0.826441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.11314"
                                 y3="-2.13366"
                                 z3="-1.2526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.814984"
                                 y3="1.376725"
                                 z3="0.260381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.040199"
                                 y3="-0.510726"
                                 z3="0.112572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.557113"
                                 y3="1.881657"
                                 z3="-0.179184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.494655"
                                 y3="0.82059"
                                 z3="-0.056694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.645943"
                                 y3="1.757716"
                                 z3="1.371469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.717885"
                                 y3="0.575332"
                                 z3="-0.767531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.049326"
                                 y3="1.880994"
                                 z3="1.345012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.118298"
                                 y3="0.732406"
                                 z3="-0.795116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.650729"
                                 y3="-3.27488"
                                 z3="0.633115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.389025"
                                 y3="-3.438427"
                                 z3="-1.455388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.270144"
                                 y3="-4.01504"
                                 z3="-0.511147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.322178"
                                 y3="1.560499"
                                 z3="0.209997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.853208"
                                 y3="0.150598"
                                 z3="0.014564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.311094"
                                 y3="-1.800128"
                                 z3="0.294788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.448779"
                                 y3="2.414655"
                                 z3="-0.211905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.467408"
                                 y3="-1.391254"
                                 z3="1.707812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.796329"
                                 y3="-1.690394"
                                 z3="-1.986017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.745249"
                                 y3="-1.340084"
                                 z3="0.2212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.934682"
                                 y3="2.900449"
                                 z3="-0.308726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.059493"
                                 y3="2.175488"
                                 z3="2.196535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.205475"
                                 y3="0.075269"
                                 z3="-1.595965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.559331"
                                 y3="2.390745"
                                 z3="2.172048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.682913"
                                 y3="0.34344"
                                 z3="-1.651922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.330125"
                                 y3="-3.715458"
                                 z3="1.371125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.09169"
                                 y3="-4.003515"
                                 z3="-2.346004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.655346"
                                 y3="-5.029333"
                                 z3="-0.664783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.763402"
                                 y3="1.572529"
                                 z3="1.222625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.593831"
                                 y3="2.518295"
                                 z3="-0.27633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.809668"
                                 y3="0.752869"
                                 z3="-0.364651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.818754"
                                 y3="0.671272"
                                 z3="-0.062281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.765372"
                                 y3="-0.595726"
                                 z3="-0.798614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.779608"
                                 y3="-0.357731"
                                 z3="0.995377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO/c1-16-8-12-19(13-9-16)22-21(17-6-4-3-5-7-17)18-10-14-20(23-2)15-11-18/h3-15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,21,19,20,9,10,17,18,7,8,15,16,12,13,11,5,4,6,14,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:42ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s4;s5;s5;;s7;s8;s1s12s13;s6;s6;s11s15;s11s16;s9;s10;s19s20;s11;s1;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.401543 0.000000 5.734342 1.319631 0.000000 4.244209 2.400342 1.491746 0.000000 6.636917 2.501647 1.508818 2.580353 0.000000 7.811703 1.417794 2.440900 3.758389 3.013148 0.000000 3.757776 3.688214 2.549615 1.419340 3.001172 4.971705 0.000000 3.678535 2.825493 2.523433 1.427326 3.869240 4.200956 2.441204 0.000000 7.743793 3.122490 2.539073 3.723020 1.420082 3.187867 4.055413 4.989926 0.000000 6.724750 3.643074 2.550234 3.156917 1.420534 4.137135 3.205641 4.421612 2.445070 0.000000 10.663596 4.287340 5.226831 6.612688 5.324804 2.873326 7.771367 7.014454 4.982926 6.236852 0.000000 2.495507 4.849965 3.846081 2.469036 4.406423 6.209182 1.411658 2.827747 5.449328 4.463116 9.055307 0.000000 2.383205 4.215549 3.817405 2.463105 5.031135 5.595501 2.820996 1.400144 6.171464 5.397772 8.398820 2.458046 0.000000 1.400189 5.059375 4.338672 2.847368 5.251702 6.468945 2.442273 2.442045 6.367615 5.418068 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13.681400 9.494259 8.425367 6.118179 8.151659 11.757541 10.957020 5.581011 4.813925 3.765833 2.519481 6.560882 8.466415 7.751837 1.787017 1.780763 0.000000 2.048933 8.379873 7.615786 6.130979 8.348508 9.792735 5.367207 5.712084 9.402511 8.286193 12.657532 3.962975 4.431736 3.327456 10.618186 10.560651 12.012295 11.959682 10.282354 9.284288 10.235774 14.171479 1.099675 6.047283 6.605933 9.675745 7.654586 3.684067 4.485084 10.244251 10.158375 12.695109 12.606590 11.148892 9.468059 11.073323 14.666374 14.532031 14.631774 0.000000 2.133892 7.582524 6.623856 5.204606 7.115850 8.953708 4.223767 5.127061 8.207934 6.842772 11.794773 2.874727 4.100493 2.777148 9.940865 9.555339 11.299866 10.964407 8.947540 7.726429 8.737498 13.302277 1.107237 4.742015 6.137816 8.642552 6.183664 2.382223 4.525045 9.722592 9.031174 12.082746 11.518394 9.857411 7.811961 9.517525 13.849710 13.727280 13.648763 1.804739 0.000000 2.133244 7.482518 6.620235 5.208340 7.212792 8.880182 4.232465 5.123951 8.105086 7.255971 11.746622 2.882206 4.096209 2.777824 9.667346 9.704681 11.063451 11.097685 8.928134 8.178401 8.969060 13.264736 1.107163 4.747521 6.128735 8.342003 6.816475 2.388092 4.517746 9.273062 9.361317 11.726475 11.785127 9.716108 8.465891 9.784091 13.681764 13.738182 13.702245 1.804802 1.809765 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H19NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.776687"
                                 y3="-1.398241"
                                 z3="-0.169249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.612304"
                                 y3="-1.147485"
                                 z3="0.14326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.19507"
                                 y3="-0.106055"
                                 z3="0.072571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.659229"
                                 y3="-0.383878"
                                 z3="0.006576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.268005"
                                 y3="1.329818"
                                 z3="0.09164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.026801"
                                 y3="-1.116426"
                                 z3="0.051766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.632009"
                                 y3="0.596312"
                                 z3="0.334375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.114575"
                                 y3="-1.684294"
                                 z3="-0.366035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.174146"
                                 y3="1.774288"
                                 z3="1.090633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.177409"
                                 y3="2.255797"
                                 z3="-0.889219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.88652"
                                 y3="-1.309176"
                                 z3="-0.150365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.01266"
                                 y3="0.304659"
                                 z3="0.295397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.480662"
                                 y3="-1.986999"
                                 z3="-0.416832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.439472"
                                 y3="-0.991502"
                                 z3="-0.085893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.76785"
                                 y3="-1.940161"
                                 z3="0.94394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.73543"
                                 y3="-0.408549"
                                 z3="-0.961747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.172081"
                                 y3="-2.014227"
                                 z3="0.854336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.137497"
                                 y3="-0.515797"
                                 z3="-1.058168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.622407"
                                 y3="3.111867"
                                 z3="1.110117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.284708"
                                 y3="3.590742"
                                 z3="-0.880293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.183701"
                                 y3="4.024428"
                                 z3="0.121792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.395136"
                                 y3="-1.435572"
                                 z3="-0.277043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.810037"
                                 y3="-0.415791"
                                 z3="0.170461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.310879"
                                 y3="1.596235"
                                 z3="0.643732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.362147"
                                 y3="-2.4420"
                                 z3="-0.60418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.523766"
                                 y3="1.067802"
                                 z3="1.850856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.874597"
                                 y3="1.923513"
                                 z3="-1.666811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.733909"
                                 y3="1.081415"
                                 z3="0.565918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.837049"
                                 y3="-2.979796"
                                 z3="-0.707725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.221216"
                                 y3="-2.510271"
                                 z3="1.702463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.182051"
                                 y3="0.209643"
                                 z3="-1.676267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.72325"
                                 y3="-2.641795"
                                 z3="1.565891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.661922"
                                 y3="0.030691"
                                 z3="-1.852227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.316033"
                                 y3="3.440605"
                                 z3="1.891885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.05759"
                                 y3="4.290147"
                                 z3="-1.651391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.537916"
                                 y3="5.061339"
                                 z3="0.132832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.87169"
                                 y3="-1.606714"
                                 z3="0.704714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.673368"
                                 y3="-2.287612"
                                 z3="-0.928424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.841957"
                                 y3="-0.527247"
                                 z3="-0.719118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.764417"
                                 y3="-0.944945"
                                 z3="0.034662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.769322"
                                 y3="0.460652"
                                 z3="-0.504937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.714838"
                                 y3="-0.080241"
                                 z3="1.221247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO/c1-16-8-12-19(13-9-16)22-21(17-6-4-3-5-7-17)18-10-14-20(23-2)15-11-18/h3-15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,21,19,20,9,10,17,18,7,8,15,16,12,13,11,5,4,6,14,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:42ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s4;s5;s5;;s7;s8;s1s12s13;s6;s6;s11s15;s11s16;s9;s10;s19s20;s11;s1;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4474121 0.1308336 0.1068030</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= 15576 NPrTT= 79941 LenC2= 13046 LenP2D= 41003.</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= 268 RedAO= T EigKep= 5.93D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 254 255 255 255 255 MxSgAt= 42 MxSgA2= 42.</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">-940.009162277316</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.124749856465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115587579150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.281787358052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157037501587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.303477156838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021689798787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.322378522950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018901366112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325227974138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002849451187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325432228159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204254022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325453693944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021465784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325462247253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008553310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325474632121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012384867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325474846251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325474930681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325475071266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325475104111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325475106159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325475106273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.325475106275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-940.325475106</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.354295398825e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.588899964570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.011745248370e+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=659645267.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237766 IEndB=      237766 NGot=   939524096 MDV=   289611250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611250 LenY=   289538985</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=  36046 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523404 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=659420023.</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= 36046 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.14D+03 2.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.24D+02 2.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.07D+00 8.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 5.56D-04 2.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 6.04D-08 1.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 5.25D-12 1.17D-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= 1.96D-15 2.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 613 with 129 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 269.29 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">417.161 -9.210 237.458 9.441 -11.429 153.239</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">720.454 -21.032 467.229 37.133 -40.021 303.997</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">PT4317.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T19:28:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.79837 -13.98953 -9.96946 -9.95512 -9.95369 -9.92821 -9.92056 -9.91256 -9.91211 -9.91155 -9.91098 -9.91070 -9.91068 -9.90999 -9.90950 -9.90406 -9.90371 -9.90310 -9.89402 -9.89372 -9.89369 -9.89176 -9.88544 -0.97383 -0.85074 -0.78237 -0.77682 -0.76091 -0.70987 -0.68565 -0.68271 -0.67902 -0.67454 -0.66356 -0.64257 -0.61440 -0.57422 -0.55710 -0.55030 -0.54019 -0.53859 -0.52238 -0.49597 -0.48234 -0.47340 -0.44824 -0.42938 -0.42233 -0.41723 -0.41019 -0.40801 -0.40221 -0.39746 -0.38996 -0.38032 -0.37810 -0.37515 -0.36906 -0.36407 -0.36161 -0.34523 -0.34175 -0.33544 -0.33002 -0.32008 -0.31383 -0.31288 -0.30757 -0.30287 -0.29545 -0.28719 -0.28198 -0.26447 -0.24045 -0.23234 -0.22819 -0.21973 -0.21255 -0.19247 -0.17173</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.08250 -0.04755 -0.04236 -0.03437 -0.02568 -0.01424 0.02015 0.04025 0.08603 0.08902 0.09450 0.09548 0.10129 0.10777 0.10934 0.11614 0.12745 0.13685 0.13886 0.14289 0.14527 0.14881 0.15402 0.15528 0.16116 0.16372 0.16443 0.16696 0.16960 0.17941 0.18068 0.18615 0.19231 0.20127 0.20451 0.20758 0.21313 0.21664 0.22745 0.23176 0.23385 0.25137 0.25758 0.26086 0.26609 0.27204 0.27930 0.28374 0.28589 0.29093 0.29649 0.30037 0.30433 0.30995 0.31823 0.32462 0.33138 0.33659 0.34055 0.34521 0.34768 0.35613 0.36118 0.36230 0.36523 0.37082 0.37254 0.37718 0.38232 0.38457 0.38540 0.39225 0.39363 0.40211 0.40482 0.40993 0.41327 0.41663 0.42231 0.42815 0.43093 0.43604 0.43734 0.44729 0.44918 0.45203 0.45450 0.46793 0.47418 0.48831 0.49796 0.50298 0.51753 0.52118 0.53663 0.54766 0.56217 0.57029 0.57321 0.58788 0.60138 0.61481 0.62480 0.63123 0.63609 0.63876 0.64648 0.65211 0.66508 0.67158 0.68237 0.68972 0.70842 0.71673 0.73918 0.75549 0.76219 0.77813 0.78284 0.79829 0.81651 0.84635 0.86236 0.88559 0.89789 0.90389 0.91583 0.92135 0.93614 0.94840 0.97082 0.97502 0.98151 0.99099 1.00214 1.01973 1.02787 1.02897 1.04388 1.04965 1.05666 1.07102 1.07858 1.08894 1.09764 1.11085 1.12824 1.14104 1.16619 1.18239 1.19198 1.21138 1.22239 1.24717 1.26213 1.28400 1.30043 1.34375 1.37410 1.40751 1.46915 1.49240 1.50272 1.54584 1.78076 22.27153 22.34701 22.40802 22.50770 22.53122 22.54957 22.55359 22.57317 22.57698 22.59194 22.61526 22.62314 22.65476 22.66806 22.67755 22.71223 22.71726 22.72816 22.77500 22.78695 22.79511 31.59481 41.55225</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.259022 -0.090604 -0.092986 0.326199 0.284907 0.251945 -0.366071 -0.358467 -0.347380 -0.397189 0.435405 -0.372182 -0.358478 0.319105 -0.398800 -0.331042 -0.370710 -0.382708 -0.231555 -0.230115 -0.239432 -0.811331 -0.537716 0.254391 0.279333 0.259351 0.261239 0.240614 0.251444 0.250015 0.249560 0.226865 0.226057 0.229454 0.228503 0.229804 0.222140 0.233785 0.222827 0.246912 0.222435 0.223500</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 N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.259022 -0.090604 -0.092986 0.326199 0.284907 0.251945 -0.111680 -0.079135 -0.088028 -0.135950 0.435405 -0.131568 -0.107034 0.319105 -0.148785 -0.081482 -0.143845 -0.156651 -0.002101 -0.001612 -0.009628 -0.132579 0.155131</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">-5.60693536e-01 1.26570661e+00 1.01316496e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.17160855e+02 -9.21021543e+00 2.37458401e+02 9.44139633e+00 -1.14293327e+01 1.53239371e+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">-32.0177 -5.8222 -3.3289 -0.0001 0.0006 0.0009 1.5324 31.0184 33.1076</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">-31.6154 30.9730 33.0615 34.8236 51.8863 59.5304 64.6557 98.1668 123.7744 133.1158 176.5900 193.3637 200.1610 228.9547 254.2802 276.7845 311.0515 317.8889 338.8496 400.1323 401.4529 409.3446 417.8030 435.0455 469.5497 486.5174 507.1576 534.4146 568.7139 587.5693 612.3821 630.0423 636.3615 666.2077 689.3981 705.3957 720.1782 732.5482 749.0256 777.0154 783.2973 815.9933 823.0143 830.2331 835.0261 851.1705 857.7443 918.3790 939.4505 947.3071 955.3701 964.4876 981.0993 983.2952 984.7171 986.6876 989.0551 998.3378 1002.4697 1005.8507 1027.9981 1044.0560 1081.4473 1111.2175 1111.7121 1116.7360 1133.9927 1154.6278 1173.0069 1178.3434 1184.0641 1191.5687 1221.3516 1223.6598 1233.4847 1290.1036 1300.4559 1301.7076 1321.4020 1353.0691 1372.0131 1376.3575 1395.9054 1412.2879 1426.0572 1431.1551 1435.3467 1466.8699 1470.8836 1471.1711 1472.0059 1477.9891 1488.9389 1499.0343 1554.6168 1566.4687 1575.9749 1585.0039 1607.0239 1616.5383 1619.3693 2962.4609 2970.1534 3050.2537 3051.5096 3080.2948 3116.2199 3119.0286 3123.9197 3127.2854 3131.9936 3142.8980 3144.2300 3151.1834 3152.6845 3153.2925 3155.9894 3165.5499 3166.0890 3173.4686</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">1.0342 3.9534 3.5673 4.5402 4.2412 4.4989 3.8454 3.7994 4.4419 4.7080 3.5451 4.0074 4.6842 1.2711 5.3718 3.9341 4.0096 4.1054 3.6369 4.1289 2.8644 3.0857 3.0405 4.6962 4.2879 4.1192 3.6593 2.8437 4.6361 5.0746 6.3324 6.9266 6.7349 4.4454 5.4053 1.6608 2.8833 3.8609 4.6959 5.3986 2.3983 1.3265 1.5525 4.6286 1.3029 1.6682 1.2519 2.3160 1.8928 1.4910 1.3691 1.3697 1.4094 1.4083 2.6612 2.1980 5.4576 1.3324 2.4454 2.7710 2.2035 1.5405 1.6268 1.2810 1.3467 1.2848 2.9493 1.3328 1.0538 1.2467 1.1925 1.1281 2.4117 4.4695 3.2282 2.5108 1.3101 1.5016 1.4765 4.7265 6.1268 6.0491 1.2263 3.5781 4.1341 2.2296 1.1863 1.0501 1.0991 1.0574 1.0866 2.1880 2.5307 2.6713 8.5453 6.0607 7.2851 6.5065 5.9848 6.4747 6.4364 1.0328 1.0389 1.0945 1.1040 1.0996 1.0887 1.0886 1.0848 1.0995 1.0877 1.0906 1.0895 1.0945 1.0964 1.0878 1.0958 1.0958 1.1008 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0006 0.0022 0.0023 0.0032 0.0067 0.0094 0.0095 0.0216 0.0401 0.0492 0.0651 0.0883 0.1106 0.0393 0.2046 0.1776 0.2286 0.2444 0.2460 0.3895 0.2720 0.3046 0.3127 0.5237 0.5570 0.5745 0.5545 0.4785 0.8835 1.0322 1.3991 1.6200 1.6069 1.1625 1.5136 0.4869 0.8811 1.2207 1.5523 1.9204 0.8670 0.5204 0.6196 1.8798 0.5352 0.7121 0.5427 1.1509 0.9843 0.7883 0.7363 0.7507 0.7993 0.8022 1.5204 1.2608 3.1455 0.7824 1.4479 1.6518 1.3720 0.9894 1.1210 0.9320 0.9807 0.9440 2.2346 1.0469 0.8543 1.0199 0.9850 0.9437 2.1196 3.9430 2.8938 2.4622 1.3054 1.4991 1.5189 5.0984 6.7951 6.7516 1.4079 4.2049 4.9534 2.6906 1.4400 1.3312 1.4010 1.3484 1.3872 2.8160 3.3055 3.5366 12.1682 8.7622 10.6607 9.6307 9.1064 9.9688 9.9446 5.3403 5.3996 6.0001 6.0569 6.1471 6.2292 6.2396 6.2373 6.3357 6.2865 6.3471 6.3459 6.4035 6.4208 6.3728 6.4307 6.4697 6.5014 6.5105</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.4310 1.3023 0.5457 0.7401 0.3454 0.3436 0.3669 0.8140 0.5729 5.4370 1.5280 1.9699 0.8864 0.2713 2.8465 0.6244 2.9916 3.2097 1.0313 4.8790 0.8030 5.9436 0.4770 4.1583 1.0242 7.4042 10.5098 20.6422 7.2321 26.9624 0.5799 1.3887 0.4001 13.7726 4.2426 60.3643 12.6537 6.9635 13.3215 1.2688 25.6687 14.8828 48.5338 5.4326 8.1771 49.5434 2.3308 33.5844 9.4848 9.0972 0.4875 0.0617 0.7831 0.2631 45.8012 14.8761 0.9710 0.0941 9.3255 2.7240 4.6512 24.8453 7.2370 3.8079 16.0341 14.2361 46.2221 7.4920 0.0164 137.0357 29.1033 3.2253 24.6601 80.4945 139.6422 140.6013 2.0844 46.4213 29.5298 1.7427 3.2408 3.8827 4.5843 0.5685 39.1773 18.4687 5.2201 13.9285 12.1803 11.0046 57.1957 7.3554 14.8725 79.3513 289.2441 19.0970 26.4826 30.2691 3.4763 0.6547 118.2256 88.6375 60.3995 24.0892 45.7380 19.1797 16.0907 37.0632 1.8286 29.2374 1.9775 24.6721 2.6138 22.0876 28.8073 1.9132 0.5420 10.9388 26.5377 8.1496</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15120">0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.06 0.55 0.05 0.00 -0.37 0.45 -0.06 -0.24 -0.54 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.10 0.00 -0.03 0.10 -0.01 -0.03 0.09 -0.01 -0.02 0.08 0.01 -0.03 0.06 -0.01 -0.01 0.05 -0.01 -0.01 0.04 -0.01 -0.02 0.08 0.05 -0.04 0.03 -0.01 -0.04 0.06 -0.01 0.06 -0.07 -0.01 0.00 -0.01 -0.01 -0.01 0.03 -0.01 0.01 -0.03 0.06 0.12 0.11 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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
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                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
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                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19NO/c1-16-8-12-19(13-9-16)22-21(17-6-4-3-5-7-17)18-10-14-20(23-2)15-11-18/h3-15H,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
