<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208220</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.72997"
                        y3="-0.38081"
                        z3="-2.21235"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.16531"
                        y3="-0.59098"
                        z3="2.04329"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.19495"
                        y3="-0.86683"
                        z3="-0.5462"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.68269"
                        y3="-1.87906"
                        z3="1.0598"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.76843"
                        y3="-2.66731"
                        z3="-0.26196"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.82161"
                        y3="-0.6330"
                        z3="0.78514"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.62026"
                        y3="-2.16291"
                        z3="-1.15088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.24812"
                        y3="-0.06511"
                        z3="-1.14599"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9006"
                        y3="1.22289"
                        z3="-0.44861"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.04992"
                        y3="1.25924"
                        z3="0.57831"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.49651"
                        y3="2.40821"
                        z3="-0.89718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.40913"
                        y3="2.48419"
                        z3="1.1545"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.68019"
                        y3="0.00027"
                        z3="1.11718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.14042"
                        y3="3.62863"
                        z3="-0.31637"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.18705"
                        y3="3.66656"
                        z3="0.70656"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.96074"
                        y3="-0.43033"
                        z3="0.49303"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.20205"
                        y3="-0.25992"
                        z3="-0.87742"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.92974"
                        y3="-1.03997"
                        z3="1.30778"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.41677"
                        y3="-0.68345"
                        z3="-1.42496"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.14441"
                        y3="-1.45161"
                        z3="0.75739"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.38814"
                        y3="-1.27195"
                        z3="-0.60959"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.68482"
                        y3="-1.60088"
                        z3="1.42526"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.22012"
                        y3="-2.49857"
                        z3="1.85033"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6891"
                        y3="-3.75308"
                        z3="-0.08503"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.74412"
                        y3="-2.49897"
                        z3="-0.75168"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.43016"
                        y3="0.29411"
                        z3="0.75555"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0337"
                        y3="-0.50127"
                        z3="1.56482"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.76159"
                        y3="-2.86874"
                        z3="-1.16754"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.93029"
                        y3="-2.00114"
                        z3="-2.20481"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.22861"
                        y3="2.37622"
                        z3="-1.70536"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.15147"
                        y3="2.51508"
                        z3="1.95241"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.60307"
                        y3="4.55141"
                        z3="-0.66531"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.09332"
                        y3="4.61914"
                        z3="1.15538"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.43667"
                        y3="0.18016"
                        z3="-1.52847"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.72176"
                        y3="-1.19284"
                        z3="2.36869"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.60034"
                        y3="-0.5572"
                        z3="-2.4914"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.89828"
                        y3="-1.91799"
                        z3="1.38894"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.33536"
                        y3="-1.5966"
                        z3="-1.03942"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17NO2/c20-17(14-8-2-1-3-9-14)15-10-4-5-11-16(15)18(21)19-12-6-7-13-19/h1-5,8-11H,6-7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,14,4,5,17,18,12,11,6,7,16,10,9,13,8,3,2,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s3;s8;s9;s9;s10;s2s10;s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;s20;s21;/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-9769.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=000208220.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">000208220</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">8 13 6 7 8 5 6 22 23 7 24 25 26 27 28 29 9 10 11 12 13 14 30 15 31 16 15 32 33 17 18 19 34 20 35 21 36 21 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2269 1.2134 1.4899 1.4921 1.378 1.5413 1.5393 1.1024 1.1058 1.5372 1.103 1.1046 1.1094 1.1163 1.1117 1.1104 1.5053 1.3998 1.4005 1.4005 1.5075 1.3977 1.0909 1.3979 1.0903 1.4882 1.3988 1.0896 1.0897 1.4019 1.4051 1.3981 1.097 1.3956 1.0919 1.3981 1.0895 1.4001 1.0884 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 6 7 5 5 5 6 6 22 4 4 4 7 7 24 3 3 3 4 4 26 3 3 3 5 5 28 1 1 3 8 8 10 9 9 12 9 9 14 10 10 15 2 2 10 11 11 15 12 12 14 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 8 8 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 3 9 9 10 11 11 12 13 13 14 30 30 15 31 31 10 16 16 15 32 32 14 33 33 17 18 18 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">112.2444 125.9171 121.6555 106.9824 111.2714 110.4766 111.3094 110.3084 106.5377 106.6509 111.2154 110.5717 111.2272 110.6945 106.5397 105.5262 109.7575 110.2293 111.9864 111.4528 107.89 105.2828 109.72 109.7357 112.1646 112.8375 107.0936 121.2498 121.6902 117.0495 121.2557 118.5256 120.1288 119.9135 121.6315 118.4332 119.8358 119.8681 120.2929 119.9055 120.0328 120.0617 120.1546 122.9717 116.8382 120.0788 119.8813 120.0392 120.1367 119.8471 120.0162 121.528 118.4074 120.0561 119.707 120.5862 119.6896 119.9663 119.5234 120.5093 120.1822 119.6463 120.1708 119.9135 120.0242 120.0608 120.1628 119.9543 119.8821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 3 3 8 8 11 11 8 8 10 10 9 9 13 13 9 9 12 12 9 9 30 30 10 10 31 31 2 2 10 10 11 11 32 32 13 13 18 18 13 13 17 17 16 16 34 34 16 16 35 35 17 17 36 36 18 18 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">4 26 27 4 26 27 5 28 29 5 28 29 1 9 1 9 7 24 25 7 24 25 7 24 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 10 11 10 11 12 13 12 13 14 30 14 30 15 31 15 31 2 16 2 16 15 32 15 32 14 33 14 33 17 18 17 18 12 33 12 33 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">1.2028 -119.6384 121.6615 -173.9177 65.2412 -53.459 10.0362 -110.8549 131.737 -174.6058 64.5031 -52.905 175.6203 -5.5351 0.9273 179.7719 18.2265 139.6585 -102.186 140.0056 -98.5624 19.593 -101.8671 19.5649 137.7204 -12.013 107.3624 -131.6668 -133.7681 -14.3927 106.5781 108.1883 -132.4363 -11.4655 -17.1428 102.1332 -136.8065 -138.5673 -19.2913 101.769 103.1909 -137.5332 -16.4729 -96.7083 79.848 84.4525 -98.9911 176.2577 -5.4719 -0.244 178.0264 -176.6308 2.7233 -0.0344 179.3197 0.2883 -179.8153 -178.0371 1.8593 -89.6641 92.4385 88.6312 -89.2662 0.2687 179.9563 -179.0827 0.6049 -0.0547 -179.9859 -179.9511 0.1177 146.1339 -32.8051 -36.0333 145.0278 -0.2245 179.7066 -179.9116 0.0195 -179.7391 -1.2548 -0.8173 177.6669 -179.7458 0.6064 1.2992 -178.3486 -0.1299 179.5529 -178.6278 1.055 -0.8291 179.5968 178.8152 -0.7589 0.6002 -179.7246 -179.081 0.5942 -0.1179 -179.7933 179.4561 -0.2194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 66195 LenC2= 11591 LenP2D= 37415.</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= 244 RedAO= T EigKep= 6.46D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 26 out of a maximum of 222</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="108">0.00095 0.00323 0.00352 0.00549 0.00958 0.01413 0.01706 0.01831 0.01969 0.02041 0.02064 0.02093 0.02098 0.02099 0.02102 0.02108 0.02110 0.02111 0.02113 0.02118 0.02124 0.02186 0.02272 0.02331 0.02389 0.02919 0.03375 0.04268 0.04632 0.04779 0.05168 0.05355 0.05518 0.05646 0.06018 0.06773 0.06778 0.06813 0.08203 0.08396 0.09076 0.09737 0.11284 0.15669 0.15849 0.15997 0.15998 0.16000 0.16002 0.16004 0.16012 0.16041 0.20714 0.20901 0.21979 0.21994 0.22023 0.22491 0.23025 0.23324 0.23657 0.24361 0.24673 0.24826 0.25101 0.25507 0.26156 0.27103 0.27839 0.28111 0.31278 0.31543 0.31921 0.32263 0.32422 0.32549 0.32755 0.33045 0.33167 0.33232 0.33394 0.33484 0.33754 0.34243 0.34600 0.34702 0.34795 0.34849 0.34855 0.34868 0.34924 0.35044 0.37005 0.41556 0.41715 0.42012 0.43274 0.44908 0.45399 0.45544 0.45743 0.45881 0.46152 0.46870 0.48060 0.49533 0.79582 0.95156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.45925419D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00037932 0.00000007</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">2.41231 2.40588 2.81403 2.81364 2.59245 2.93185 2.92458 2.08475 2.08807 2.92241 2.08422 2.09007 2.09431 2.08314 2.09172 2.08545 2.87030 2.69500 2.67190 2.68199 2.84570 2.67147 2.07070 2.66815 2.06995 2.83142 2.67060 2.07034 2.06976 2.68568 2.68606 2.66757 2.06885 2.66101 2.06950 2.67267 2.07000 2.67774 2.07011 2.07091 1.95912 2.19364 2.09963 1.80265 1.97485 1.92054 1.96026 1.91096 1.89304 1.80417 1.97161 1.92260 1.95412 1.92467 1.88629 1.79966 1.93248 1.92060 1.94008 1.96590 1.90360 1.80562 1.90795 1.92875 1.95936 1.98612 1.87524 2.14145 2.09055 2.04947 2.11659 2.07469 2.08293 2.08558 2.09183 2.09955 2.10867 2.08061 2.09374 2.10707 2.08333 2.09235 2.08031 2.10610 2.09641 2.09299 2.09245 2.09772 2.08905 2.09433 2.09980 2.12927 2.06944 2.08336 2.09720 2.09082 2.09461 2.10092 2.06499 2.11725 2.09647 2.09198 2.09470 2.09438 2.09489 2.09391 2.09387 2.09458 2.09471 0.23329 -1.84317 2.33424 -2.64277 1.56397 -0.54182 0.18316 -1.90737 2.31543 3.07530 0.98477 -1.07562 2.92601 -0.27856 0.06959 -3.13498 0.67163 2.78722 -1.38471 2.79543 -1.37216 0.73910 -1.36708 0.74851 2.85977 -0.55178 1.51938 -2.62142 -2.68539 -0.61422 1.52817 1.49368 -2.71834 -0.57595 -0.52303 1.53193 -2.61652 -2.65040 -0.59544 1.53930 1.53186 -2.69637 -0.56163 -1.28970 1.70731 1.91295 -1.37322 2.99198 -0.26899 -0.00437 3.01785 -3.00614 0.11595 -0.00630 3.11579 0.01239 3.12221 -3.00929 0.10053 -0.69655 2.47400 2.32470 -0.78794 0.00908 -3.13943 -3.11287 0.02181 -0.00968 3.12776 -3.11934 0.01810 2.74250 -0.34806 -0.42848 2.76414 -0.00106 -3.13849 -3.13572 0.01004 -3.09673 0.00885 -0.00656 3.09902 3.10984 -0.02422 0.01790 -3.11616 -0.00866 3.12450 -3.11416 0.01900 -0.01396 3.13262 3.11986 -0.01674 0.01270 -3.13722 -3.12045 0.01282 -0.00139 -3.13465 3.13521 0.00195</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="212">2.41234 2.40584 2.81403 2.81358 2.59241 2.93183 2.92454 2.08475 2.08809 2.92244 2.08422 2.09007 2.09432 2.08311 2.09172 2.08546 2.87030 2.69499 2.67190 2.68201 2.84575 2.67148 2.07071 2.66817 2.06994 2.83146 2.67059 2.07034 2.06976 2.68570 2.68604 2.66757 2.06885 2.66103 2.06950 2.67269 2.07000 2.67773 2.07012 2.07091 1.95915 2.19370 2.09962 1.80264 1.97487 1.92056 1.96028 1.91096 1.89299 1.80418 1.97164 1.92260 1.95411 1.92466 1.88627 1.79960 1.93245 1.92050 1.94008 1.96595 1.90373 1.80563 1.90796 1.92877 1.95944 1.98608 1.87514 2.14145 2.09048 2.04954 2.11657 2.07470 2.08292 2.08558 2.09178 2.09957 2.10868 2.08061 2.09373 2.10708 2.08334 2.09233 2.08030 2.10607 2.09645 2.09299 2.09247 2.09770 2.08904 2.09435 2.09978 2.12930 2.06941 2.08336 2.09719 2.09080 2.09463 2.10093 2.06501 2.11722 2.09648 2.09199 2.09469 2.09437 2.09489 2.09391 2.09387 2.09458 2.09471 0.23371 -1.84269 2.33463 -2.64270 1.56409 -0.54177 0.18273 -1.90792 2.31498 3.07521 0.98457 -1.07572 2.92622 -0.27830 0.06941 -3.13511 0.67163 2.78723 -1.38471 2.79546 -1.37212 0.73912 -1.36709 0.74852 2.85976 -0.55202 1.51906 -2.62153 -2.68566 -0.61457 1.52802 1.49346 -2.71864 -0.57605 -0.52278 1.53226 -2.61628 -2.65018 -0.59515 1.53950 1.53212 -2.69603 -0.56139 -1.28958 1.70731 1.91303 -1.37327 2.99196 -0.26922 -0.00426 3.01775 -3.00612 0.11603 -0.00640 3.11575 0.01238 3.12210 -3.00909 0.10063 -0.69616 2.47431 2.32488 -0.78783 0.00907 -3.13935 -3.11293 0.02183 -0.00978 3.12773 -3.11933 0.01817 2.74186 -0.34848 -0.42905 2.76380 -0.00096 -3.13845 -3.13570 0.00999 -3.09659 0.00894 -0.00665 3.09888 3.10973 -0.02437 0.01801 -3.11608 -0.00866 3.12448 -3.11411 0.01903 -0.01401 3.13257 3.11986 -0.01675 0.01277 -3.13724 -3.12036 0.01282 -0.00144 -3.13461 3.13517 0.00200</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">0.000034 0.000006 0.001772 0.000379</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">-2.706306e-08</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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">8 13 6 7 8 5 6 22 23 7 24 25 26 27 28 29 9 10 11 12 13 14 30 15 31 16 15 32 33 17 18 19 34 20 35 21 36 21 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2765 1.2731 1.4891 1.4889 1.3719 1.5515 1.5476 1.1032 1.105 1.5465 1.1029 1.106 1.1083 1.1024 1.1069 1.1036 1.5189 1.4261 1.4139 1.4193 1.5059 1.4137 1.0958 1.4119 1.0954 1.4983 1.4132 1.0956 1.0953 1.4212 1.4214 1.4116 1.0948 1.4081 1.0951 1.4143 1.0954 1.417 1.0955 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 6 7 5 5 5 6 6 22 4 4 4 7 7 24 3 3 3 4 4 26 3 3 3 5 5 28 1 1 3 8 8 10 9 9 12 9 9 14 10 10 15 2 2 10 11 11 15 12 12 14 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 8 8 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 3 9 9 10 11 11 12 13 13 14 30 30 15 31 31 10 16 16 15 32 32 14 33 33 17 18 18 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">112.2492 125.686 120.3001 103.2844 113.1506 110.039 112.3145 109.4902 108.463 103.3712 112.9651 110.1568 111.9626 110.2757 108.0766 103.1127 110.7231 110.0422 111.1586 112.6379 109.0685 103.4543 109.3172 110.5092 112.2629 113.7963 107.4431 122.696 119.78 117.4262 121.2715 118.8709 119.343 119.4946 119.8528 120.2954 120.8179 119.2102 119.9625 120.7263 119.3659 119.8829 119.1928 120.6708 120.1153 119.9196 119.8888 120.1904 119.6938 119.9963 120.3095 121.9982 118.5702 119.3678 120.1605 119.795 120.0123 120.3738 118.3153 121.3094 120.1191 119.8617 120.0174 119.999 120.0283 119.9721 119.9701 120.0104 120.0178</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 3 3 8 8 11 11 8 8 10 10 9 9 13 13 9 9 12 12 9 9 30 30 10 10 31 31 2 2 10 10 11 11 32 32 13 13 18 18 13 13 17 17 16 16 34 34 16 16 35 35 17 17 36 36 18 18 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">4 26 27 4 26 27 5 28 29 5 28 29 1 9 1 9 7 24 25 7 24 25 7 24 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 10 11 10 11 12 13 12 13 14 30 14 30 15 31 15 31 2 16 2 16 15 32 15 32 14 33 14 33 17 18 17 18 12 33 12 33 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">13.3663 -105.6056 133.7418 -151.4194 89.6087 -31.0438 10.4943 -109.2841 132.6646 176.2014 56.423 -61.6282 167.6481 -15.9602 3.9872 -179.6211 38.4815 159.6959 -79.3379 160.1666 -78.6191 42.3471 -78.328 42.8863 163.8525 -31.6149 87.0541 -150.1962 -153.8612 -35.1923 87.5574 85.5817 -155.7493 -32.9997 -29.9675 87.773 -149.9154 -151.8568 -34.1164 88.1952 87.7689 -154.4907 -32.1791 -73.8943 97.8218 109.6042 -78.6797 171.4276 -15.4121 -0.2501 172.9101 -172.2394 6.6433 -0.3608 178.5219 0.7098 178.8896 -172.4197 5.7602 -39.9091 141.7498 133.1957 -45.1454 0.52 -179.8763 -178.3543 1.2494 -0.5545 179.2076 -178.725 1.0371 157.1338 -19.9425 -24.55 158.3737 -0.0608 -179.8222 -179.6633 0.5753 -177.4295 0.5071 -0.3759 177.5608 178.1804 -1.3876 1.0255 -178.5426 -0.496 179.0206 -178.4281 1.0885 -0.8001 179.4861 178.7548 -0.959 0.7274 -179.7497 -178.7884 0.7344 -0.0796 -179.6024 179.6344</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.729971"
                                 y3="-0.380813"
                                 z3="-2.212352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.165305"
                                 y3="-0.590982"
                                 z3="2.043286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.194949"
                                 y3="-0.866826"
                                 z3="-0.546197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.682692"
                                 y3="-1.879059"
                                 z3="1.059795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.76843"
                                 y3="-2.667309"
                                 z3="-0.261963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.821609"
                                 y3="-0.633003"
                                 z3="0.785135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.620261"
                                 y3="-2.162906"
                                 z3="-1.150884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.248121"
                                 y3="-0.065108"
                                 z3="-1.145992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.900598"
                                 y3="1.222886"
                                 z3="-0.448605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.049915"
                                 y3="1.259236"
                                 z3="0.578312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.496507"
                                 y3="2.408214"
                                 z3="-0.897183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.409127"
                                 y3="2.484189"
                                 z3="1.154496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.680192"
                                 y3="0.000272"
                                 z3="1.117175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.140416"
                                 y3="3.628632"
                                 z3="-0.316374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.187048"
                                 y3="3.666559"
                                 z3="0.706559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.960739"
                                 y3="-0.43033"
                                 z3="0.49303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.202053"
                                 y3="-0.259917"
                                 z3="-0.877421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.929741"
                                 y3="-1.039969"
                                 z3="1.307779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.416765"
                                 y3="-0.68345"
                                 z3="-1.424963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.144411"
                                 y3="-1.451614"
                                 z3="0.757387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.388145"
                                 y3="-1.271945"
                                 z3="-0.609587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.684819"
                                 y3="-1.600878"
                                 z3="1.425264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.220125"
                                 y3="-2.498572"
                                 z3="1.850333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.689096"
                                 y3="-3.753084"
                                 z3="-0.08503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.74412"
                                 y3="-2.49897"
                                 z3="-0.751677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.43016"
                                 y3="0.294113"
                                 z3="0.755547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.033704"
                                 y3="-0.501272"
                                 z3="1.564823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.761591"
                                 y3="-2.86874"
                                 z3="-1.167542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.930291"
                                 y3="-2.00114"
                                 z3="-2.20481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.228608"
                                 y3="2.376216"
                                 z3="-1.705363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.151472"
                                 y3="2.515081"
                                 z3="1.952409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.603074"
                                 y3="4.551409"
                                 z3="-0.665306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.093319"
                                 y3="4.619144"
                                 z3="1.155379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.436669"
                                 y3="0.18016"
                                 z3="-1.528467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.721757"
                                 y3="-1.192836"
                                 z3="2.36869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.600337"
                                 y3="-0.557197"
                                 z3="-2.491397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.89828"
                                 y3="-1.917988"
                                 z3="1.388936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.335364"
                                 y3="-1.596603"
                                 z3="-1.03942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO2/c20-17(14-8-2-1-3-9-14)15-10-4-5-11-16(15)18(21)19-12-6-7-13-19/h1-5,8-11H,6-7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,14,4,5,17,18,12,11,6,7,16,10,9,13,8,3,2,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s3;s8;s9;s9;s10;s2s10;s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.353866 0.000000 2.271220 3.514585 0.000000 4.655131 4.175342 2.411888 0.000000 4.273677 5.009948 2.407981 1.541341 0.000000 3.663806 3.241352 1.489906 1.539337 2.476143 0.000000 2.806380 4.520293 1.492099 2.469095 1.537171 2.475745 0.000000 1.226896 3.527862 1.378038 3.752739 3.728929 2.554921 2.506701 0.000000 2.389930 3.261255 2.460034 4.431408 4.836622 2.942231 3.861868 1.505340 0.000000 3.329533 2.362789 3.289996 4.900314 5.541081 3.445141 4.672367 2.532194 1.399770 0.000000 3.177408 4.516985 3.367031 5.195178 5.596970 3.719555 4.714056 2.498184 1.400476 2.426656 0.000000 4.565243 3.210307 4.571966 5.982465 6.782055 4.504550 6.007284 3.812825 2.424087 1.400547 2.801178 0.000000 3.635868 1.213413 3.432944 4.750782 5.367332 3.574059 4.551529 2.973986 2.538769 1.507519 3.820189 2.498942 0.000000 4.454082 5.007798 4.623202 6.220263 6.822631 4.711822 6.035583 3.787292 2.421283 2.798462 1.397698 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4072756 0.2532592 0.2011375</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.5463 2.6872 -15.2335 -0.2761 1.5110 0.6285</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.5571 41.3887 5.3155 -12.7528 -40.9356 -8.4950 26.8407 7.8805 3.3500 7.1824</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4133.8747 -2275.6361 -1103.7569 -135.1713 -83.6658 -21.8851 -24.3962 -64.3852 -47.9907 -1110.0741 -846.3580 -582.9152 -34.3170 30.2100 -19.1651</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 y3="-0.711685"
                                 z3="-2.27103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.14738"
                                 y3="-1.216004"
                                 z3="0.927397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.725659"
                                 y3="-0.882838"
                                 z3="-0.523224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.793544"
                                 y3="-1.95027"
                                 z3="1.314843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.377152"
                                 y3="-2.520961"
                                 z3="-0.004537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.163021"
                                 y3="-0.607637"
                                 z3="0.873366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.312598"
                                 y3="-2.141447"
                                 z3="-1.060129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.674053"
                                 y3="-0.280276"
                                 z3="-1.165926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.120394"
                                 y3="0.996157"
                                 z3="-0.556647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.162553"
                                 y3="1.02359"
                                 z3="0.065563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.814977"
                                 y3="2.209762"
                                 z3="-0.766061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.722046"
                                 y3="2.267253"
                                 z3="0.458679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.842057"
                                 y3="-0.267198"
                                 z3="0.439472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.256446"
                                 y3="3.443286"
                                 z3="-0.35992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.016216"
                                 y3="3.472806"
                                 z3="0.253802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.323819"
                                 y3="-0.412811"
                                 z3="0.271674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.056017"
                                 y3="0.367152"
                                 z3="-0.663926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.999642"
                                 y3="-1.405894"
                                 z3="1.03156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.442652"
                                 y3="0.160257"
                                 z3="-0.828566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.385409"
                                 y3="-1.601313"
                                 z3="0.875558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.111106"
                                 y3="-0.817247"
                                 z3="-0.055294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.553505"
                                 y3="-1.816935"
                                 z3="2.103345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.003316"
                                 y3="-2.619658"
                                 z3="1.700066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.548014"
                                 y3="-3.609812"
                                 z3="0.035994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.340653"
                                 y3="-2.030861"
                                 z3="-0.238502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.9092"
                                 y3="0.211468"
                                 z3="0.896428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.295987"
                                 y3="-0.322472"
                                 z3="1.491517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.518282"
                                 y3="-2.907221"
                                 z3="-1.14875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.726076"
                                 y3="-1.975336"
                                 z3="-2.069738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.789661"
                                 y3="2.188611"
                                 z3="-1.266315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.699418"
                                 y3="2.284316"
                                 z3="0.952934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.808851"
                                 y3="4.37438"
                                 z3="-0.527842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.453723"
                                 y3="4.424613"
                                 z3="0.573592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.5355"
                                 y3="1.106229"
                                 z3="-1.281498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.414303"
                                 y3="-2.013376"
                                 z3="1.729883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.999193"
                                 y3="0.753083"
                                 z3="-1.562534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.90205"
                                 y3="-2.362565"
                                 z3="1.470204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.188398"
                                 y3="-0.973545"
                                 z3="-0.181637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO2/c20-17(14-8-2-1-3-9-14)15-10-4-5-11-16(15)18(21)19-12-6-7-13-19/h1-5,8-11H,6-7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,14,4,5,17,18,12,11,6,7,16,10,9,13,8,3,2,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s3;s8;s9;s9;s10;s2s10;s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.508128 0.000000 2.324554 3.235684 0.000000 4.594029 4.027424 2.378715 0.000000 4.299729 4.800292 2.383257 1.551467 0.000000 3.706879 3.366271 1.489122 1.547618 2.430151 0.000000 2.821739 4.096114 1.488914 2.430710 1.546473 2.472519 0.000000 1.276538 2.928344 1.371868 3.665425 3.698140 2.546155 2.481931 0.000000 2.421282 2.950133 2.471561 4.396548 4.825082 2.964696 3.860546 1.518895 0.000000 3.214768 2.399743 3.510399 5.104434 5.760006 3.791159 4.833354 2.567051 1.426130 0.000000 3.342855 4.295871 3.233030 5.054776 5.433636 3.527419 4.611114 2.525875 1.413909 2.451372 0.000000 4.475489 3.561322 4.772198 6.237874 7.010234 4.850846 6.166180 3.856234 2.457876 1.419250 2.817761 0.000000 3.424235 1.273137 3.746250 5.008772 5.702344 4.042872 4.798205 2.984675 2.537623 1.505878 3.827332 2.537363 0.000000 4.573731 5.033576 4.571718 6.191296 6.740723 4.643922 5.992271 3.832618 2.458791 2.837168 1.413679 2.442865 4.337100 0.000000 5.036912 4.738763 5.205121 6.711918 7.435971 5.209744 6.657872 4.354109 2.842974 2.460795 2.447175 1.411924 3.834595 1.413221 0.000000 4.357861 2.410805 5.133226 6.393287 7.030192 5.523170 6.044095 4.250558 3.812336 2.603229 5.008435 3.127841 1.498325 5.299688 4.519223 0.000000 4.677956 3.674080 5.916929 7.496830 8.001750 6.479963 6.856334 4.800493 4.224874 3.055356 5.208860 3.212171 2.553725 5.305879 4.441588 1.421199 0.000000 5.389678 2.860474 5.955670 6.820849 7.532195 6.216161 6.690335 5.285772 5.026623 3.858059 6.283706 4.359775 2.510452 6.600382 5.771261 1.421399 2.453883 0.000000 5.891595 4.840131 7.250239 8.768321 9.255101 7.831507 8.092921 6.141821 5.632064 4.456911 6.585005 4.465348 3.841214 6.593756 5.633634 2.455278 1.411619 2.827574 0.000000 6.474513 4.255825 7.282862 8.198172 8.854535 7.613554 7.956001 6.529156 6.253953 5.037730 7.460831 5.344139 3.811218 7.668436 6.724814 2.455069 2.830574 1.408146 2.451621 0.000000 6.692135 5.075753 7.850996 9.080408 9.640138 8.328717 8.586151 6.896392 6.509330 5.281237 7.592009 5.389077 4.332681 7.667507 6.667684 2.835391 2.448801 2.446638 1.414318 1.416997 0.000000 5.620026 4.882857 3.333531 1.103202 2.229332 2.215558 3.413609 4.619600 5.174485 5.870464 5.652196 6.871460 5.855105 6.678938 7.230805 7.254252 8.386469 7.639877 9.666243 9.025417 9.953081 0.000000 4.759435 3.534706 2.834900 1.104961 2.191538 2.181093 2.818337 3.931102 4.659642 5.095840 5.551327 6.269072 4.680818 6.637349 6.951790 5.940442 7.157165 6.160814 8.340525 7.504006 8.495518 1.791671 0.000000 4.991261 5.345244 3.327175 2.226827 1.102921 3.410638 2.209940 4.559613 5.771893 6.607475 6.479215 7.905194 6.355212 7.793418 8.428708 7.582773 8.609728 7.925624 9.787388 9.194835 10.055116 2.736490 2.477021 0.000000 4.795218 5.669375 2.870055 2.193837 1.106016 2.829116 2.190960 4.167567 5.203329 6.301380 5.539999 7.464326 6.464986 6.830943 7.696022 7.849999 8.742741 8.459560 10.043019 9.799077 10.523577 2.479842 3.093198 1.787935 0.000000 4.267341 4.300520 2.147950 2.204894 2.914941 1.108264 3.117733 3.080747 3.241081 4.234271 3.338087 5.085894 4.797121 4.365795 5.143753 6.295282 7.139552 7.096916 8.528286 8.490415 9.128524 2.446670 3.079242 3.968704 2.892259 0.000000 3.937454 2.662081 2.134903 2.218922 3.376800 1.102351 3.294399 2.729577 2.704769 3.144781 3.426403 4.108766 3.310162 4.323124 4.613281 4.778995 5.810806 5.424855 7.143184 6.830513 7.583038 2.775634 2.412648 4.242261 3.896350 1.800466 0.000000 2.794758 3.778406 2.128947 2.934509 2.216713 3.129333 1.106888 2.759322 4.188202 4.910469 5.179248 6.313378 4.558953 6.522533 7.006824 5.628999 6.483008 6.120067 7.613577 7.311920 7.985687 3.988355 2.904084 2.452970 3.092302 3.980405 3.701534 0.000000 2.829276 4.956114 2.141517 3.385347 2.233084 3.293857 1.103571 2.810855 4.231879 5.354858 4.781937 6.646672 5.484680 6.195484 7.006129 6.672700 7.311658 7.428163 8.534014 8.637758 9.137557 4.257271 3.892167 2.789481 2.442000 3.689687 4.178475 1.781965 0.000000 3.455379 5.002997 3.160709 4.980010 5.127600 3.540712 4.366393 2.711100 2.170721 3.441909 1.095769 3.913294 4.704262 2.178648 3.439892 5.939738 6.152441 7.191434 7.524107 8.392424 8.539547 5.523600 5.653717 6.197542 5.036656 3.136865 3.762298 5.104408 4.342904 0.000000 5.271831 3.829062 5.638369 6.945166 7.805904 5.658007 6.982844 4.737827 3.448119 2.176882 3.912988 1.095370 2.740244 3.435685 2.175883 2.851050 2.851335 3.913363 3.900089 4.724262 4.719728 7.565895 6.835414 8.637820 8.342833 5.979673 4.800904 7.011286 7.531080 5.008598 0.000000 5.410563 6.098929 5.336562 6.880094 7.376702 5.349547 6.708248 4.700122 3.447781 3.932728 2.177694 3.437826 5.432058 1.095575 2.180520 6.374589 6.304231 7.678860 7.545233 8.720510 8.663838 7.265580 7.436860 8.459802 7.320140 4.875433 5.135711 7.342379 6.809705 2.506973 4.343848 0.000000 6.100585 5.659998 6.283351 7.695964 8.480128 6.204373 7.743859 5.448792 3.938222 3.451062 3.441980 2.177017 4.709764 2.181541 1.095268 5.195102 4.976582 6.378577 6.005192 7.201467 7.040157 8.146742 7.927283 9.479365 8.712486 6.073706 5.562221 8.096608 8.088093 4.347930 2.505300 2.516926 0.000000 4.272945 3.996886 5.675488 7.492662 7.910240 6.328817 6.693031 4.433519 3.728684 2.729887 4.517755 2.768539 2.777731 4.548626 3.782146 2.182804 1.094790 3.446219 2.176519 3.925027 3.440506 8.381888 7.310981 8.611214 8.541836 6.861350 5.751006 6.454930 7.023155 5.434071 2.660753 5.488369 4.334377 0.000000 5.548365 2.533521 5.724842 6.222026 7.027782 5.815176 6.371653 5.301321 5.174900 4.130799 6.476993 4.775299 2.680719 6.900495 6.166671 2.167111 3.436428 1.095131 3.922314 2.187448 3.448236 6.980574 5.451519 7.341098 8.000886 6.755092 5.010271 5.780647 7.220999 7.329061 4.425479 7.983469 6.828513 4.337631 0.000000 6.411776 5.798030 7.964278 9.638446 10.052987 8.625944 8.815701 6.764417 6.206467 5.110475 7.013500 4.967091 4.725546 6.914946 5.960371 3.446919 2.175401 3.922844 1.095394 3.444445 2.179503 10.549773 9.276858 10.617876 10.789615 9.257392 7.981460 8.371468 9.155973 7.925574 4.422755 7.780349 6.221291 2.504690 5.017466 0.000000 7.347795 4.920989 8.021551 8.706749 9.396996 8.275346 8.598367 7.384459 7.187416 5.991819 8.427663 6.319084 4.683643 8.659349 7.707306 3.447504 3.926029 2.174117 3.443838 1.095457 2.181480 9.492423 7.912884 9.639309 10.389545 9.197444 7.481589 7.887768 9.334115 9.346879 5.667267 9.716727 8.164393 5.020453 2.525520 4.349046 0.000000 7.685202 6.146759 8.921060 10.140642 10.679733 9.417853 9.612735 7.954092 7.578838 6.352989 8.633018 6.387000 5.428450 8.658284 7.619414 3.931270 3.441203 3.439031 2.179829 2.182320 1.095878 11.014578 9.525655 11.057477 11.577571 10.223892 8.672262 8.971103 10.142254 9.580255 5.661435 9.626845 7.911825 4.344975 4.356484 2.510444 2.512498 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4831736 0.2063001 0.1662890</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= 238 239 239 239 239 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 66195 LenC2= 11385 LenP2D= 36445.</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= 244 RedAO= T EigKep= 5.98D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 238 238 238 238 239 MxSgAt= 38 MxSgA2= 38.</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">-899.760485157501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.684710553196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075774604305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.998603313209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.313892760013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.946295848120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052307465089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.082907531091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136611682972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121777007967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038869476875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.123709087305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001932079339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124101947195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000392859890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124148405710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046458515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124091262447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057143263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124089933954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001328493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124091923948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001989994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124091914756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124091958251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124091962120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124091962349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124091962367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.124091962407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-900.124091962</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">8.965389897287e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.328574962779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.916019463162e+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=454274097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200162 IEndB=      200162 NGot=   939524096 MDV=   492602940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602940 LenY=   492542963</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=  29890 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">-3.50472883e-01 2.30521245e-01 4.11771439e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031354181 -0.014588934 -0.063987722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029267137 -0.038820737 0.063206264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006360285 -0.005394440 0.007971141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001169974 -0.003410577 0.009966076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007232801 -0.004844701 -0.004059042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005504250 0.010536198 0.004234308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008467346 0.002636891 -0.007070305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032082864 0.004119739 0.050900162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007381279 -0.007207558 -0.003935431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003910011 -0.003356038 0.001950715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004657327 0.001929691 -0.005434085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005511897 0.001779897 0.005693384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026562566 0.033051690 -0.054967329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005518833 0.009165343 -0.004661898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003316072 0.009373571 0.005509928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005164677 0.000135145 0.006250574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006089454 0.009673933 -0.011240332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324209 -0.004413508 0.009869627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329132 0.001361486 -0.009879056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005450210 -0.004212880 0.007069126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010111447 -0.003459528 -0.004594896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465138 0.000513746 0.000598248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001012388 0.001093790 -0.001103850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231266 -0.000453615 -0.000732771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000540530 0.001385097 -0.000890284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512780 -0.001258975 0.000172756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005991799 -0.000293467 -0.004822903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560329 0.002443068 -0.000334331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002313061 -0.000592208 0.003101049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001865338 -0.000561765 -0.002239611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002699084 -0.000124330 0.002539200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001600671 0.003480047 -0.001202028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000946274 0.003448606 0.001714808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001384292 -0.000571966 0.000716403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001405326 0.000221803 0.002377309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000554049 0.000159685 -0.003843026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003562944 -0.001778188 0.002847201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003873506 -0.001166009 -0.001689377</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063987722</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013972993</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">1</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">-900.144181247352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144201609645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020362293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144200752758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000856887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144201776551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001023793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144201796542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144201807746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144201808823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144201808841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144201808899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-900.144201809</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.956022655842e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.250111920857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.877460167378e+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=454274097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200162 IEndB=      200162 NGot=   939524096 MDV=   492602940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602940 LenY=   492542963</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=  29890 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"/>
                  </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="244">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-18.755364 -18.717938 -14.019733 -9.991234 -9.985912 -9.927880 -9.927421 -9.927272 -9.923666 -9.922608 -9.920948 -9.920892 -9.920626 -9.918901 -9.918551 -9.917500 -9.917134 -9.916745 -9.915349 -9.900630 -9.899898 -0.948673 -0.929984 -0.850698 -0.792954 -0.786361 -0.720045 -0.710793 -0.693690 -0.687482 -0.683591 -0.664162 -0.604156 -0.585230 -0.563683 -0.557736 -0.550258 -0.531159 -0.510839 -0.491962 -0.478606 -0.461892 -0.444022 -0.436694 -0.423709 -0.415750 -0.408465 -0.396940 -0.391811 -0.385939 -0.383363 -0.378871 -0.368555 -0.360674 -0.358578 -0.353519 -0.343678 -0.333683 -0.328551 -0.321924 -0.319147 -0.312027 -0.307665 -0.306520 -0.305331 -0.296530 -0.287970 -0.241072 -0.239005 -0.236454 -0.236210 -0.206341 -0.192927 -0.185559 -0.102768 -0.055199 -0.052965 -0.043515 -0.010295 -0.000511 0.077126 0.083900 0.089159 0.094792 0.096652 0.101503 0.105618 0.109336 0.121231 0.124130 0.127813 0.131516 0.135074 0.137651 0.144213 0.149555 0.150382 0.154294 0.170409 0.176975 0.183300 0.193425 0.195921 0.202502 0.207918 0.211371 0.212796 0.219231 0.226832 0.234992 0.238187 0.244826 0.250746 0.260723 0.262372 0.269450 0.271875 0.276393 0.283872 0.289319 0.294261 0.297662 0.304692 0.307238 0.321054 0.325908 0.336680 0.339771 0.346334 0.348664 0.358387 0.363407 0.366384 0.367745 0.373648 0.375345 0.385211 0.389015 0.392311 0.395164 0.407246 0.410249 0.413874 0.415383 0.421090 0.422128 0.430086 0.435092 0.444742 0.451745 0.459852 0.466003 0.474057 0.487195 0.491970 0.500789 0.505392 0.516663 0.522769 0.538202 0.545405 0.570522 0.578099 0.579241 0.604782 0.610687 0.615301 0.619930 0.636142 0.652245 0.660767 0.671895 0.679664 0.695857 0.711518 0.715235 0.747172 0.759180 0.796343 0.812758 0.826574 0.870530 0.888487 0.889290 0.900587 0.905029 0.907432 0.913221 0.920966 0.933566 0.952632 0.962223 0.971399 0.992777 1.000257 1.002051 1.004957 1.035370 1.050097 1.078431 1.081392 1.093845 1.098849 1.111837 1.119942 1.131542 1.144322 1.154955 1.178914 1.200758 1.202277 1.212401 1.259559 1.271165 1.289325 1.318962 1.339017 1.397357 1.481418 1.494806 1.547249 1.682158 1.762039 22.272787 22.406825 22.491426 22.508416 22.545677 22.556240 22.569631 22.578229 22.591304 22.609175 22.623187 22.662226 22.665835 22.668815 22.678292 22.707122 22.766310 22.787447 31.526483 41.549150 41.594776</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.116919 29.117714 22.045583 15.954415 15.955522 15.952727 15.952464 15.958496 15.953271 15.958574 15.956011 15.954154 15.955699 15.954227 15.955769 15.954331 15.955661 15.955581 15.954492 15.957817 15.957616 2.586007 2.400799 2.020873 1.536905 1.501908 1.590230 1.640511 1.615483 1.630937 1.642560 1.497498 1.662436 1.659979 1.471434 1.503711 1.512047 1.385702 1.381929 1.342068 1.118089 1.350251 1.009235 1.404175 1.379315 1.362073 1.449266 1.309229 1.264983 1.530949 1.187834 1.088916 1.788581 1.404648 1.357050 1.339364 1.598902 1.220409 1.390987 1.382615 1.720893 1.432032 1.350022 1.465197 1.462861 1.544403 1.148644 1.164009 1.292794 1.409416 1.187562 2.329628 1.994879 2.301865 1.781860 1.399015 1.498833 1.452344 2.134059 1.765096 1.601611 1.161098 1.340207 1.331214 1.243279 1.716030 1.169628 1.532547 1.133646 1.169149 1.154649 1.202047 1.165059 1.211258 1.293968 1.312327 1.378420 1.400448 1.362230 1.265404 1.528331 1.486822 1.584244 1.034717 1.228643 1.349058 1.252227 1.276212 1.339378 1.287086 1.210451 1.324967 1.510066 1.453875 1.321135 1.485630 1.907936 1.429462 1.645832 1.575300 1.514940 1.465981 1.627079 1.410965 1.642032 1.518588 1.716523 1.979641 1.527457 2.062275 1.560118 1.482150 1.789421 1.886961 1.701894 1.694898 1.959002 1.688315 1.476036 1.873926 2.021007 1.884045 2.013136 1.919319 2.232827 1.832409 2.051136 2.217566 2.363058 1.833543 2.189923 2.053148 2.184705 2.508581 1.868333 2.162680 2.279642 2.481271 2.472527 1.918361 2.449083 2.048101 2.035648 1.928752 2.007107 2.198391 3.294141 3.150924 2.031894 1.931597 2.230408 2.290767 2.319836 2.400614 2.398960 2.613619 2.598176 2.530301 2.322189 2.548069 2.540557 2.484645 2.846854 2.777417 2.877334 2.801862 2.887540 2.861564 2.840230 2.826869 2.876446 3.021358 2.727862 2.876308 2.826511 2.968232 2.973687 3.003465 3.020552 2.758934 2.705605 2.757817 2.825565 2.641932 2.648871 2.684145 2.714936 2.848350 2.616137 2.692338 2.624426 2.972279 2.726849 2.833467 3.026735 2.802152 2.763391 2.713564 2.918546 2.959701 3.883058 5.150715 5.252578 57.410633 57.406608 57.411005 57.412778 57.405997 57.409465 57.405706 57.407270 57.398061 57.402997 57.393607 57.372672 57.389558 57.396712 57.399068 57.395870 57.380855 57.387012 80.073254 105.844256 105.842285</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.956022655842D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10303.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T11:11:41.000+01:00</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.252289 -0.172676 -0.167307 -0.465823 -0.465730 -0.356548 -0.333181 0.068403 0.182403 0.212827 -0.385933 -0.386173 -0.069551 -0.235624 -0.235541 0.350046 -0.334172 -0.390154 -0.258470 -0.234194 -0.231196 0.229226 0.239413 0.231031 0.229960 0.225538 0.287031 0.236035 0.245039 0.258718 0.252386 0.235756 0.236072 0.282698 0.262743 0.239292 0.235102 0.234847</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="244">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="244">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="244">1.13254 0.85917 0.97304 0.87072 1.15031 1.18835 1.03014 0.39902 0.40196 0.26430 1.13254 0.85914 0.97264 0.88896 1.24828 1.13491 0.97859 0.37737 0.30151 0.33933 1.15925 0.83099 0.82912 0.67739 1.06490 1.02224 0.97922 0.21716 0.21633 0.13052 1.17429 0.81425 0.72518 0.63413 0.91002 0.86108 0.88921 0.19255 0.11365 0.13285 1.17429 0.81425 0.72392 0.63672 0.89572 0.92474 0.84073 0.14998 0.22916 0.06205 1.17434 0.81424 0.73557 0.63577 0.94061 0.91543 0.77256 0.17492 0.11140 0.07211 1.17434 0.81427 0.73646 0.61780 0.89709 0.80843 0.92402 0.14291 0.09431 0.13508 1.17446 0.81392 0.78139 0.30355 0.81125 0.85691 0.83864 0.13258 0.11861 0.08327 1.17437 0.81373 0.75594 0.46235 0.88084 0.91666 0.79549 -0.08281 -0.03840 0.13503 1.17435 0.81375 0.74995 0.49323 0.88274 0.90875 0.81433 -0.05000 -0.09500 0.14042 1.17438 0.81399 0.75261 0.55791 0.90760 0.90913 0.79749 0.22233 0.00639 0.22889 1.17439 0.81395 0.75308 0.56458 0.90973 0.90939 0.78994 0.20721 0.02423 0.23761 1.17459 0.81360 0.78689 0.41539 0.91408 0.85612 0.70317 0.03940 0.09304 0.18389 1.17443 0.81412 0.75682 0.53612 0.88941 0.93337 0.77607 0.06073 0.10791 0.18469 1.17441 0.81414 0.75431 0.53627 0.88695 0.93176 0.78856 0.03799 0.11991 0.19754 1.17436 0.81386 0.75278 0.45708 0.89569 0.86117 0.84959 -0.11256 0.00957 -0.01236 1.17441 0.81395 0.75545 0.57071 0.92039 0.84442 0.83885 0.04821 0.20934 0.17263 1.17440 0.81400 0.75490 0.56372 0.92610 0.83654 0.84036 0.06429 0.17745 0.21877 1.17441 0.81413 0.75495 0.52782 0.91474 0.84550 0.84661 0.03382 0.14245 0.18189 1.17441 0.81413 0.75476 0.53451 0.91647 0.85157 0.83835 0.02248 0.17919 0.14559 1.17445 0.81413 0.75885 0.53803 0.93714 0.83160 0.82297 0.14900 0.10051 0.10265 0.51392 0.26295 0.51270 0.24917 0.51368 0.25637 0.51455 0.26888 0.51559 0.26726 0.51131 0.22548 0.51135 0.24564 0.51374 0.24354 0.51481 0.23359 0.51490 0.21946 0.51539 0.25124 0.51528 0.25048 0.51407 0.21714 0.51111 0.21801 0.51530 0.25212 0.51542 0.25226 0.51541 0.25151</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.269545 -0.233253 -0.127121 -0.447219 -0.451566 -0.346954 -0.344699 0.085432 0.186805 0.167495 -0.370714 -0.384104 0.019815 -0.233674 -0.241841 0.310811 -0.348367 -0.370540 -0.236304 -0.231463 -0.229331 0.223121 0.238123 0.229952 0.216578 0.217144 0.263210 0.243006 0.242716 0.251599 0.265637 0.233370 0.234238 0.268791 0.270878 0.232575 0.232319 0.233079</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">-3.96042052e-02 7.91853876e-01 1.04085787e+00</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">-0.1007 2.0127 2.6456</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3257</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.3160 -110.3335 -131.2755</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2479 -1.9286 -4.7762</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.9923 0.9748 -19.9671 1.2479 -1.9286 -4.7762</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.7588 51.3581 49.9710 -7.0955 -22.7410 0.2873 15.5362 9.3173 13.5338 -7.0619</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5333.5275 -2129.9072 -816.2220 -251.4510 -148.2156 -198.0545 87.5699 -129.7408 62.1554 -1292.4870 -1108.5013 -527.2650 -47.3189 22.1899 -65.8237</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">-900.1442018</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.846E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.083E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.1203319,0.7247435,-14.8450753,0.9278158,-1.4338675,-3.55102</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H17N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0396042 0.7918539 1.0408579</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.20269127"
                        y3="-0.71168504"
                        z3="-2.27103033">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015174 -0.000002727 -0.000023507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019548 0.000021553 -0.000020200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026099 -0.000011130 0.000003743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003350 0.000011085 -0.000021736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000573 0.000000180 0.000008372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003389 -0.000005803 0.000021907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009273 0.000020645 0.000017807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000040740 0.000002092 0.000035558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001505 -0.000006527 0.000006265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005901 0.000010898 -0.000014048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005073 -0.000009047 0.000000151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005048 -0.000006308 -0.000002859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024672 -0.000034371 0.000022060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004966 0.000005772 0.000000413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009707 0.000008102 0.000011103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011602 0.000004264 0.000012368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008974 0.000001479 -0.000011417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015540 0.000002698 -0.000010400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006199 0.000005542 -0.000004267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009793 -0.000002557 -0.000006358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003375 -0.000001717 0.000007410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002694 -0.000005361 0.000003013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001895 -0.000005720 0.000007336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000065 0.000000265 -0.000003715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002554 -0.000000151 -0.000003171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010739 -0.000002323 -0.000005705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000980 -0.000006539 -0.000016505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002130 0.000000412 -0.000016743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000937 -0.000001826 -0.000006635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002169 0.000002947 0.000003015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002757 0.000001961 0.000003682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000966 0.000001986 0.000006686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001506 0.000002256 0.000003219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001643 -0.000002095 0.000000797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002840 -0.000001749 -0.000000718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001609 0.000001903 -0.000001377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000881 -0.000000504 -0.000001679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000954 0.000000415 -0.000003867</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.14737951"
                        y3="-1.21600353"
                        z3="0.92739669"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.72565865"
                        y3="-0.88283759"
                        z3="-0.52322404"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.79354435"
                        y3="-1.95026973"
                        z3="1.31484331"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.37715203"
                        y3="-2.52096078"
                        z3="-0.0045371"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.16302118"
                        y3="-0.6076374"
                        z3="0.87336627"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.3125982"
                        y3="-2.14144733"
                        z3="-1.06012914"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.67405281"
                        y3="-0.28027642"
                        z3="-1.16592614"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.12039358"
                        y3="0.99615663"
                        z3="-0.55664662"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16255263"
                        y3="1.02358976"
                        z3="0.0655626"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81497661"
                        y3="2.20976242"
                        z3="-0.76606056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.72204631"
                        y3="2.26725275"
                        z3="0.45867893"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.84205679"
                        y3="-0.26719828"
                        z3="0.43947249"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.25644559"
                        y3="3.44328636"
                        z3="-0.35992011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.01621606"
                        y3="3.47280643"
                        z3="0.25380163"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3238191"
                        y3="-0.41281129"
                        z3="0.27167442"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.05601714"
                        y3="0.36715228"
                        z3="-0.66392641"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.99964212"
                        y3="-1.40589378"
                        z3="1.03155984"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.44265211"
                        y3="0.16025745"
                        z3="-0.82856582"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.38540916"
                        y3="-1.60131321"
                        z3="0.87555788"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.1111059"
                        y3="-0.81724734"
                        z3="-0.05529425"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.55350547"
                        y3="-1.81693532"
                        z3="2.10334515"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.00331608"
                        y3="-2.6196581"
                        z3="1.70006649"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.54801395"
                        y3="-3.60981213"
                        z3="0.03599444"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.34065256"
                        y3="-2.03086083"
                        z3="-0.23850231"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.90920016"
                        y3="0.21146765"
                        z3="0.89642824"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.29598748"
                        y3="-0.32247189"
                        z3="1.49151719"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.51828211"
                        y3="-2.90722134"
                        z3="-1.14874959"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.72607639"
                        y3="-1.97533565"
                        z3="-2.06973835"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.78966075"
                        y3="2.18861133"
                        z3="-1.26631458"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.69941829"
                        y3="2.28431585"
                        z3="0.9529339"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.80885061"
                        y3="4.37437962"
                        z3="-0.52784193"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.4537225"
                        y3="4.42461266"
                        z3="0.57359169"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.53550038"
                        y3="1.1062288"
                        z3="-1.28149771"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.41430293"
                        y3="-2.01337605"
                        z3="1.72988328"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.99919252"
                        y3="0.75308304"
                        z3="-1.56253405"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.90204957"
                        y3="-2.36256514"
                        z3="1.47020372"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.18839781"
                        y3="-0.97354487"
                        z3="-0.18163714"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17NO2/c20-17(14-8-2-1-3-9-14)15-10-4-5-11-16(15)18(21)19-12-6-7-13-19/h1-5,8-11H,6-7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,14,4,5,17,18,12,11,6,7,16,10,9,13,8,3,2,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s3;s8;s9;s9;s10;s2s10;s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;s20;s21;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208220</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H17NO2)]</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="-1.20269"
                        y3="-0.71169"
                        z3="-2.27103"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.14738"
                        y3="-1.2160"
                        z3="0.9274"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.72566"
                        y3="-0.88284"
                        z3="-0.52322"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.79354"
                        y3="-1.95027"
                        z3="1.31484"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.37715"
                        y3="-2.52096"
                        z3="-0.00454"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.16302"
                        y3="-0.60764"
                        z3="0.87337"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.3126"
                        y3="-2.14145"
                        z3="-1.06013"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.67405"
                        y3="-0.28028"
                        z3="-1.16593"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.12039"
                        y3="0.99616"
                        z3="-0.55665"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16255"
                        y3="1.02359"
                        z3="0.06556"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81498"
                        y3="2.20976"
                        z3="-0.76606"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.72205"
                        y3="2.26725"
                        z3="0.45868"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.84206"
                        y3="-0.2672"
                        z3="0.43947"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.25645"
                        y3="3.44329"
                        z3="-0.35992"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.01622"
                        y3="3.47281"
                        z3="0.2538"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.32382"
                        y3="-0.41281"
                        z3="0.27167"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.05602"
                        y3="0.36715"
                        z3="-0.66393"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.99964"
                        y3="-1.40589"
                        z3="1.03156"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.44265"
                        y3="0.16026"
                        z3="-0.82857"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.38541"
                        y3="-1.60131"
                        z3="0.87556"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.11111"
                        y3="-0.81725"
                        z3="-0.05529"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.55351"
                        y3="-1.81694"
                        z3="2.10335"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.00332"
                        y3="-2.61966"
                        z3="1.70007"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.54801"
                        y3="-3.60981"
                        z3="0.03599"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.34065"
                        y3="-2.03086"
                        z3="-0.2385"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9092"
                        y3="0.21147"
                        z3="0.89643"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.29599"
                        y3="-0.32247"
                        z3="1.49152"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.51828"
                        y3="-2.90722"
                        z3="-1.14875"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.72608"
                        y3="-1.97534"
                        z3="-2.06974"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.78966"
                        y3="2.18861"
                        z3="-1.26632"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.69942"
                        y3="2.28432"
                        z3="0.95293"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.80885"
                        y3="4.37438"
                        z3="-0.52784"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.45372"
                        y3="4.42461"
                        z3="0.57359"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.5355"
                        y3="1.10623"
                        z3="-1.2815"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.4143"
                        y3="-2.01338"
                        z3="1.72988"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.99919"
                        y3="0.75308"
                        z3="-1.56253"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.90205"
                        y3="-2.36257"
                        z3="1.4702"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.1884"
                        y3="-0.97355"
                        z3="-0.18164"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17NO2/c20-17(14-8-2-1-3-9-14)15-10-4-5-11-16(15)18(21)19-12-6-7-13-19/h1-5,8-11H,6-7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,14,4,5,17,18,12,11,6,7,16,10,9,13,8,3,2,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s3;s8;s9;s9;s10;s2s10;s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;s20;s21;/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-11028.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=000208220-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">000208220</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000128 0.000036 0.034830 0.011878</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">-2.235803e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1576.9052989452</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.202691"
                                 y3="-0.711685"
                                 z3="-2.27103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.14738"
                                 y3="-1.216004"
                                 z3="0.927397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.725659"
                                 y3="-0.882838"
                                 z3="-0.523224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.793544"
                                 y3="-1.95027"
                                 z3="1.314843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.377152"
                                 y3="-2.520961"
                                 z3="-0.004537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.163021"
                                 y3="-0.607637"
                                 z3="0.873366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.312598"
                                 y3="-2.141447"
                                 z3="-1.060129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.674053"
                                 y3="-0.280276"
                                 z3="-1.165926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.120394"
                                 y3="0.996157"
                                 z3="-0.556647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.162553"
                                 y3="1.02359"
                                 z3="0.065563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.814977"
                                 y3="2.209762"
                                 z3="-0.766061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.722046"
                                 y3="2.267253"
                                 z3="0.458679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.842057"
                                 y3="-0.267198"
                                 z3="0.439472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.256446"
                                 y3="3.443286"
                                 z3="-0.35992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.016216"
                                 y3="3.472806"
                                 z3="0.253802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.323819"
                                 y3="-0.412811"
                                 z3="0.271674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.056017"
                                 y3="0.367152"
                                 z3="-0.663926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.999642"
                                 y3="-1.405894"
                                 z3="1.03156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.442652"
                                 y3="0.160257"
                                 z3="-0.828566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.385409"
                                 y3="-1.601313"
                                 z3="0.875558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.111106"
                                 y3="-0.817247"
                                 z3="-0.055294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.553505"
                                 y3="-1.816935"
                                 z3="2.103345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.003316"
                                 y3="-2.619658"
                                 z3="1.700066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.548014"
                                 y3="-3.609812"
                                 z3="0.035994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.340653"
                                 y3="-2.030861"
                                 z3="-0.238502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.9092"
                                 y3="0.211468"
                                 z3="0.896428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.295987"
                                 y3="-0.322472"
                                 z3="1.491517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.518282"
                                 y3="-2.907221"
                                 z3="-1.14875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.726076"
                                 y3="-1.975336"
                                 z3="-2.069738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.789661"
                                 y3="2.188611"
                                 z3="-1.266315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.699418"
                                 y3="2.284316"
                                 z3="0.952934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.808851"
                                 y3="4.37438"
                                 z3="-0.527842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.453723"
                                 y3="4.424613"
                                 z3="0.573592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.5355"
                                 y3="1.106229"
                                 z3="-1.281498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.414303"
                                 y3="-2.013376"
                                 z3="1.729883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.999193"
                                 y3="0.753083"
                                 z3="-1.562534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.90205"
                                 y3="-2.362565"
                                 z3="1.470204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.188398"
                                 y3="-0.973545"
                                 z3="-0.181637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO2/c20-17(14-8-2-1-3-9-14)15-10-4-5-11-16(15)18(21)19-12-6-7-13-19/h1-5,8-11H,6-7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,14,4,5,17,18,12,11,6,7,16,10,9,13,8,3,2,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s3;s8;s9;s9;s10;s2s10;s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.508128 0.000000 2.324554 3.235684 0.000000 4.594028 4.027424 2.378714 0.000000 4.299729 4.800292 2.383257 1.551467 0.000000 3.706878 3.366272 1.489122 1.547619 2.430152 0.000000 2.821738 4.096114 1.488913 2.430710 1.546474 2.472519 0.000000 1.276539 2.928345 1.371868 3.665425 3.698140 2.546155 2.481931 0.000000 2.421282 2.950135 2.471561 4.396548 4.825082 2.964695 3.860545 1.518894 0.000000 3.214769 2.399744 3.510400 5.104434 5.760007 3.791159 4.833355 2.567051 1.426131 0.000000 3.342855 4.295872 3.233031 5.054775 5.433636 3.527418 4.611113 2.525874 1.413908 2.451373 0.000000 4.475488 3.561322 4.772198 6.237874 7.010234 4.850846 6.166179 3.856233 2.457877 1.419250 2.817761 0.000000 3.424235 1.273138 3.746251 5.008773 5.702345 4.042872 4.798205 2.984675 2.537623 1.505878 3.827332 2.537363 0.000000 4.573731 5.033577 4.571718 6.191296 6.740723 4.643921 5.992270 3.832617 2.458791 2.837168 1.413679 2.442865 4.337100 0.000000 5.036911 4.738763 5.205121 6.711917 7.435971 5.209743 6.657872 4.354109 2.842974 2.460794 2.447176 1.411924 3.834595 1.413221 0.000000 4.357860 2.410805 5.133227 6.393286 7.030192 5.523170 6.044094 4.250558 3.812337 2.603229 5.008434 3.127841 1.498325 5.299688 4.519222 0.000000 4.677955 3.674080 5.916929 7.496830 8.001749 6.479962 6.856333 4.800493 4.224875 3.055356 5.208860 3.212172 2.553724 5.305879 4.441588 1.421198 0.000000 5.389678 2.860473 5.955671 6.820848 7.532195 6.216161 6.690334 5.285772 5.026624 3.858059 6.283706 4.359776 2.510452 6.600382 5.771261 1.421400 2.453883 0.000000 5.891594 4.840130 7.250239 8.768321 9.255101 7.831507 8.092921 6.141821 5.632064 4.456911 6.585006 4.465349 3.841214 6.593757 5.633634 2.455278 1.411619 2.827574 0.000000 6.474513 4.255824 7.282862 8.198171 8.854535 7.613553 7.956000 6.529156 6.253953 5.037730 7.460831 5.344139 3.811217 7.668436 6.724813 2.455069 2.830574 1.408146 2.451621 0.000000 6.692134 5.075753 7.850997 9.080408 9.640138 8.328717 8.586151 6.896392 6.509330 5.281237 7.592009 5.389077 4.332681 7.667507 6.667683 2.835392 2.448801 2.446638 1.414318 1.416997 0.000000 5.620026 4.882857 3.333530 1.103202 2.229332 2.215558 3.413609 4.619599 5.174485 5.870463 5.652196 6.871460 5.855104 6.678937 7.230803 7.254252 8.386468 7.639876 9.666242 9.025416 9.953080 0.000000 4.759434 3.534706 2.834900 1.104960 2.191538 2.181093 2.818336 3.931101 4.659642 5.095840 5.551327 6.269072 4.680818 6.637348 6.951789 5.940441 7.157165 6.160814 8.340524 7.504005 8.495518 1.791671 0.000000 4.991261 5.345245 3.327174 2.226827 1.102920 3.410638 2.209940 4.559613 5.771893 6.607475 6.479215 7.905194 6.355213 7.793418 8.428708 7.582773 8.609728 7.925624 9.787388 9.194835 10.055116 2.736490 2.477021 0.000000 4.795219 5.669376 2.870055 2.193837 1.106016 2.829116 2.190960 4.167567 5.203330 6.301381 5.539999 7.464326 6.464987 6.830942 7.696022 7.850000 8.742741 8.459560 10.043019 9.799078 10.523578 2.479841 3.093198 1.787935 0.000000 4.267340 4.300521 2.147949 2.204894 2.914942 1.108263 3.117733 3.080746 3.241080 4.234271 3.338086 5.085894 4.797121 4.365795 5.143752 6.295281 7.139551 7.096916 8.528286 8.490415 9.128524 2.446670 3.079242 3.968704 2.892259 0.000000 3.937454 2.662081 2.134903 2.218922 3.376800 1.102351 3.294399 2.729576 2.704769 3.144781 3.426403 4.108765 3.310162 4.323124 4.613280 4.778994 5.810806 5.424855 7.143183 6.830512 7.583037 2.775633 2.412648 4.242261 3.896351 1.800466 0.000000 2.794758 3.778406 2.128947 2.934508 2.216713 3.129333 1.106888 2.759322 4.188202 4.910469 5.179247 6.313377 4.558953 6.522532 7.006824 5.628999 6.483007 6.120067 7.613576 7.311920 7.985687 3.988355 2.904084 2.452971 3.092303 3.980405 3.701534 0.000000 2.829276 4.956114 2.141516 3.385346 2.233083 3.293857 1.103570 2.810854 4.231878 5.354858 4.781937 6.646672 5.484680 6.195483 7.006129 6.672700 7.311658 7.428162 8.534013 8.637757 9.137557 4.257270 3.892166 2.789480 2.442001 3.689687 4.178475 1.781964 0.000000 3.455379 5.002998 3.160709 4.980009 5.127600 3.540711 4.366392 2.711100 2.170721 3.441909 1.095769 3.913295 4.704262 2.178649 3.439892 5.939738 6.152442 7.191434 7.524108 8.392424 8.539548 5.523600 5.653717 6.197542 5.036656 3.136865 3.762298 5.104407 4.342904 0.000000 5.271831 3.829062 5.638370 6.945166 7.805904 5.658006 6.982844 4.737827 3.448120 2.176881 3.912988 1.095370 2.740244 3.435685 2.175882 2.851050 2.851336 3.913364 3.900090 4.724262 4.719728 7.565894 6.835413 8.637820 8.342834 5.979673 4.800904 7.011286 7.531080 5.008598 0.000000 5.410563 6.098931 5.336563 6.880094 7.376703 5.349547 6.708248 4.700122 3.447781 3.932729 2.177695 3.437826 5.432058 1.095575 2.180521 6.374589 6.304232 7.678861 7.545234 8.720510 8.663838 7.265580 7.436860 8.459802 7.320140 4.875433 5.135711 7.342379 6.809705 2.506974 4.343848 0.000000 6.100585 5.659999 6.283352 7.695964 8.480129 6.204373 7.743860 5.448792 3.938222 3.451062 3.441981 2.177017 4.709765 2.181542 1.095269 5.195102 4.976583 6.378577 6.005192 7.201467 7.040157 8.146742 7.927283 9.479365 8.712487 6.073707 5.562221 8.096608 8.088094 4.347931 2.505300 2.516927 0.000000 4.272945 3.996886 5.675488 7.492661 7.910240 6.328816 6.693030 4.433519 3.728684 2.729886 4.517755 2.768539 2.777731 4.548626 3.782146 2.182804 1.094791 3.446219 2.176520 3.925027 3.440506 8.381888 7.310981 8.611214 8.541836 6.861350 5.751006 6.454930 7.023155 5.434070 2.660753 5.488369 4.334377 0.000000 5.548365 2.533520 5.724842 6.222026 7.027782 5.815176 6.371653 5.301321 5.174900 4.130799 6.476993 4.775299 2.680719 6.900495 6.166671 2.167111 3.436427 1.095131 3.922313 2.187447 3.448235 6.980574 5.451519 7.341098 8.000887 6.755092 5.010270 5.780647 7.220999 7.329061 4.425479 7.983469 6.828513 4.337631 0.000000 6.411776 5.798030 7.964279 9.638446 10.052988 8.625944 8.815701 6.764417 6.206467 5.110476 7.013501 4.967092 4.725546 6.914947 5.960372 3.446919 2.175402 3.922845 1.095395 3.444445 2.179503 10.549773 9.276858 10.617877 10.789616 9.257392 7.981460 8.371468 9.155973 7.925575 4.422756 7.780350 6.221291 2.504691 5.017466 0.000000 7.347796 4.920989 8.021552 8.706749 9.396996 8.275346 8.598367 7.384459 7.187417 5.991819 8.427663 6.319085 4.683643 8.659349 7.707306 3.447505 3.926029 2.174117 3.443838 1.095457 2.181480 9.492423 7.912885 9.639310 10.389546 9.197445 7.481589 7.887769 9.334115 9.346880 5.667268 9.716728 8.164393 5.020454 2.525520 4.349046 0.000000 7.685202 6.146759 8.921061 10.140642 10.679733 9.417853 9.612735 7.954092 7.578839 6.352989 8.633018 6.387001 5.428450 8.658284 7.619414 3.931270 3.441204 3.439031 2.179829 2.182321 1.095878 11.014578 9.525655 11.057478 11.577572 10.223892 8.672262 8.971103 10.142253 9.580256 5.661435 9.626845 7.911825 4.344976 4.356484 2.510444 2.512498 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.220923"
                                 y3="-0.205035"
                                 z3="2.19974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.173904"
                                 y3="-1.252996"
                                 z3="-0.84381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.692129"
                                 y3="-0.433148"
                                 z3="0.414505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.808713"
                                 y3="-1.605199"
                                 z3="-1.328429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.497867"
                                 y3="-1.937974"
                                 z3="0.021156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.047344"
                                 y3="-0.292478"
                                 z3="-1.024772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.434627"
                                 y3="-1.543358"
                                 z3="1.072526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.602476"
                                 y3="0.130344"
                                 z3="1.028635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.888529"
                                 y3="1.252491"
                                 z3="0.295078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.410153"
                                 y3="1.063399"
                                 z3="-0.263064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.449557"
                                 y3="2.550081"
                                 z3="0.320447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.118748"
                                 y3="2.180073"
                                 z3="-0.778044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.953244"
                                 y3="-0.329592"
                                 z3="-0.442771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.742603"
                                 y3="3.655203"
                                 z3="-0.20625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.545804"
                                 y3="3.470348"
                                 z3="-0.75673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.402661"
                                 y3="-0.610196"
                                 z3="-0.186978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.184863"
                                 y3="0.19958"
                                 z3="0.680332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.988805"
                                 y3="-1.758261"
                                 z3="-0.785944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.533051"
                                 y3="-0.131693"
                                 z3="0.935902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.337716"
                                 y3="-2.079221"
                                 z3="-0.540384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.114086"
                                 y3="-1.265308"
                                 z3="0.321403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.521225"
                                 y3="-1.492694"
                                 z3="-2.163129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.085634"
                                 y3="-2.398681"
                                 z3="-1.590112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.78817"
                                 y3="-2.998607"
                                 z3="0.106087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.407886"
                                 y3="-1.321994"
                                 z3="0.146483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.695784"
                                 y3="0.592062"
                                 z3="-1.184028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.132963"
                                 y3="-0.182456"
                                 z3="-1.630562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.734673"
                                 y3="-2.372121"
                                 z3="1.292565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.861545"
                                 y3="-1.207093"
                                 z3="2.033013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.437182"
                                 y3="2.696932"
                                 z3="0.771825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.108377"
                                 y3="2.029665"
                                 z3="-1.222845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.19266"
                                 y3="4.653739"
                                 z3="-0.180535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.098013"
                                 y3="4.321566"
                                 z3="-1.169171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.72941"
                                 y3="1.062487"
                                 z3="1.176841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.363573"
                                 y3="-2.383494"
                                 z3="-1.432071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.126809"
                                 y3="0.486694"
                                 z3="1.617767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.786043"
                                 y3="-2.960668"
                                 z3="-1.011638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.16206"
                                 y3="-1.518497"
                                 z3="0.51786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO2/c20-17(14-8-2-1-3-9-14)15-10-4-5-11-16(15)18(21)19-12-6-7-13-19/h1-5,8-11H,6-7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,14,4,5,17,18,12,11,6,7,16,10,9,13,8,3,2,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s3;s8;s9;s9;s10;s2s10;s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4831736 0.2063001 0.1662890</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= 12880 NPrTT= 66195 LenC2= 11385 LenP2D= 36445.</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= 244 RedAO= T EigKep= 5.98D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 237 238 238 238 238 MxSgAt= 38 MxSgA2= 38.</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">-899.787337370070</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.827661066190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040323696121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.815090887052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012570179138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.380225900464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.434864986588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.380475043624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249143160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.536332374051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155857330427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.578358397454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.957973976597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.868021635721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.289663238267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.926375994859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.058354359138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.962959249287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036583254428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.119097799106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156138549819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.136770388776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017672589670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.143253429276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006483040500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144039527793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000786098517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144124871894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085344101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144136307742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011435849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144136321662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144136964831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000643169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144137061804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144137095243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144137100547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144137101911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144137102112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.144137102138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-900.144137102</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.956027674533e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.250113165192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.877460961691e+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=454274501.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200566 IEndB=      200566 NGot=   939524096 MDV=   492602536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602536 LenY=   492542559</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=  29890 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523468 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=454085203.</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= 29890 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.05D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.58D+02 2.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.39D-01 5.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.50D-04 9.62D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.90D-08 1.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 4.51D-12 1.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.66D-15 2.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 546 with 117 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 206.34 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">261.554 9.545 216.426 -4.772 6.642 141.033</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">457.082 9.836 417.140 -22.087 28.063 278.590</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">PT3705.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T11:27:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.75536 -18.71793 -14.01974 -9.99123 -9.98590 -9.92786 -9.92741 -9.92727 -9.92365 -9.92261 -9.92093 -9.92088 -9.92061 -9.91888 -9.91854 -9.91749 -9.91712 -9.91673 -9.91533 -9.90063 -9.89989 -0.94867 -0.92998 -0.85070 -0.79294 -0.78635 -0.72004 -0.71079 -0.69369 -0.68748 -0.68358 -0.66416 -0.60415 -0.58523 -0.56368 -0.55773 -0.55025 -0.53116 -0.51083 -0.49196 -0.47860 -0.46189 -0.44402 -0.43669 -0.42370 -0.41574 -0.40846 -0.39694 -0.39181 -0.38594 -0.38336 -0.37887 -0.36855 -0.36067 -0.35857 -0.35351 -0.34367 -0.33367 -0.32854 -0.32191 -0.31914 -0.31202 -0.30766 -0.30652 -0.30533 -0.29652 -0.28797 -0.24107 -0.23900 -0.23645 -0.23621 -0.20634 -0.19292 -0.18555</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.10276 -0.05519 -0.05296 -0.04351 -0.01029 -0.00050 0.07713 0.08389 0.08918 0.09481 0.09668 0.10151 0.10563 0.10934 0.12124 0.12414 0.12782 0.13153 0.13508 0.13766 0.14422 0.14957 0.15039 0.15430 0.17042 0.17699 0.18331 0.19344 0.19594 0.20254 0.20796 0.21139 0.21281 0.21925 0.22686 0.23502 0.23823 0.24485 0.25080 0.26076 0.26241 0.26948 0.27190 0.27650 0.28392 0.28935 0.29428 0.29767 0.30473 0.30727 0.32107 0.32595 0.33670 0.33980 0.34635 0.34866 0.35840 0.36342 0.36647 0.36776 0.37373 0.37535 0.38524 0.38903 0.39233 0.39518 0.40729 0.41029 0.41395 0.41539 0.42109 0.42213 0.43011 0.43510 0.44475 0.45175 0.45991 0.46608 0.47410 0.48722 0.49199 0.50081 0.50540 0.51667 0.52279 0.53820 0.54540 0.57054 0.57808 0.57926 0.60480 0.61067 0.61530 0.61992 0.63611 0.65219 0.66078 0.67189 0.67963 0.69587 0.71151 0.71524 0.74717 0.75918 0.79633 0.81279 0.82657 0.87052 0.88851 0.88931 0.90061 0.90504 0.90746 0.91325 0.92101 0.93360 0.95264 0.96223 0.97139 0.99281 1.00030 1.00204 1.00498 1.03540 1.05008 1.07846 1.08141 1.09389 1.09887 1.11186 1.11997 1.13155 1.14434 1.15498 1.17894 1.20076 1.20227 1.21240 1.25959 1.27120 1.28934 1.31899 1.33904 1.39735 1.48141 1.49481 1.54727 1.68218 1.76205 22.27280 22.40684 22.49143 22.50843 22.54569 22.55625 22.56964 22.57824 22.59132 22.60919 22.62319 22.66223 22.66584 22.66883 22.67830 22.70713 22.76632 22.78746 31.52648 41.54915 41.59478</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.269663 -0.233301 -0.127200 -0.447316 -0.451447 -0.346914 -0.344803 0.085514 0.187164 0.167634 -0.370925 -0.384091 0.019817 -0.233694 -0.241925 0.311050 -0.348401 -0.370647 -0.236348 -0.231449 -0.229396 0.223136 0.238157 0.229941 0.216552 0.217150 0.263198 0.243023 0.242740 0.251589 0.265586 0.233369 0.234261 0.268742 0.270902 0.232581 0.232312 0.233099</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.269663 -0.233301 -0.127200 0.013977 -0.004953 0.133434 0.140960 0.085514 0.187164 0.167634 -0.119336 -0.118504 0.019817 -0.000325 -0.007664 0.311050 -0.079659 -0.099745 -0.003767 0.000863 0.003703</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.53871818e-02 6.52835262e-01 -1.13090841e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.61554373e+02 9.54506459e+00 2.16425869e+02 -4.77174179e+00 6.64160248e+00 1.41033167e+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">-5.3909 -3.7512 -0.0009 -0.0007 0.0004 6.7203 27.6221 28.4353 45.8155</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">27.4999 28.4282 45.8090 54.6811 67.9221 82.2385 90.6109 128.4841 135.9464 177.0900 209.8474 235.8442 244.4692 257.2502 287.5093 323.6039 350.3993 370.1408 403.9948 428.2663 446.5337 473.3196 563.7006 572.0932 590.3672 613.5827 631.3303 647.1621 682.9181 699.0411 708.2598 717.6805 741.4945 771.0687 776.3240 809.4243 844.2694 861.8462 867.4790 882.4155 898.0785 912.4767 918.3179 927.4813 949.2684 962.9819 978.7538 989.3036 990.7554 994.8341 1005.8270 1025.2410 1037.3563 1052.6778 1083.7027 1093.4974 1112.7283 1147.7943 1152.1606 1158.2678 1173.7221 1174.4852 1177.2591 1188.3277 1191.1029 1222.3697 1243.2582 1271.3879 1284.1492 1301.0799 1310.8879 1318.9550 1331.4222 1335.2782 1367.6985 1386.2958 1398.6557 1427.3758 1434.6148 1467.6409 1468.5020 1472.2417 1477.3653 1479.8089 1492.1299 1535.5093 1559.8068 1575.5826 1588.8201 1597.9973 1608.6972 2974.4930 2996.8468 3005.8028 3014.9856 3061.2854 3071.6995 3078.7197 3093.0664 3127.7490 3129.1180 3136.7873 3139.8523 3148.5760 3151.2626 3160.2338 3165.1653 3170.0312</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.3253 5.6962 3.8657 3.5512 4.7672 3.2292 4.1265 7.0816 5.0254 4.6988 4.9063 2.9436 2.6999 2.8371 5.2130 5.8266 5.4496 5.6018 2.8508 4.6470 3.9421 5.0517 2.1407 4.0844 3.8302 6.4552 6.3145 6.0597 4.5948 2.4313 2.2715 6.5247 2.9675 1.5405 2.5731 2.8831 1.7441 1.2496 1.8961 2.0592 2.0682 2.3177 3.9212 1.6919 1.4757 1.4213 1.8397 4.6310 1.4762 1.3439 1.3345 2.2319 2.4647 1.9596 1.5934 2.3493 1.5782 1.8019 2.1076 2.2235 1.5109 1.2478 1.1118 1.1733 2.0148 1.2939 1.2751 1.4668 3.6207 1.3445 1.2381 1.3623 1.3914 1.5364 10.9097 9.0724 4.4693 2.3284 2.2835 1.1130 1.0891 2.4967 1.1079 2.5122 1.0975 8.7212 10.3168 6.8230 6.4181 6.1347 6.0648 1.0663 1.0632 1.0645 1.0620 1.0999 1.0969 1.1015 1.1060 1.0853 1.0852 1.0892 1.0883 1.0946 1.0926 1.0961 1.1008 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0019 0.0027 0.0048 0.0063 0.0130 0.0129 0.0200 0.0689 0.0547 0.0868 0.1273 0.0965 0.0951 0.1106 0.2539 0.3595 0.3942 0.4522 0.2741 0.5022 0.4631 0.6668 0.4008 0.7876 0.7865 1.4319 1.4829 1.4953 1.2626 0.7000 0.6713 1.9800 0.9613 0.5396 0.9137 1.1129 0.7325 0.5468 0.8407 0.9447 0.9828 1.1370 1.9483 0.8575 0.7835 0.7766 1.0383 2.6704 0.8538 0.7836 0.7954 1.3822 1.5627 1.2794 1.1026 1.6551 1.1513 1.3986 1.6484 1.7575 1.2264 1.0141 0.9079 0.9761 1.6841 1.1391 1.1612 1.3969 3.5179 1.3410 1.2536 1.3963 1.4532 1.6140 12.0238 10.2727 5.1513 2.7950 2.7690 1.4125 1.3838 3.1884 1.4247 3.2413 1.4397 12.1152 14.7889 9.9794 9.5456 9.2299 9.2473 5.5585 5.6259 5.6667 5.6878 6.0729 6.0979 6.1515 6.2344 6.2556 6.2604 6.3146 6.3212 6.3932 6.3925 6.4498 6.4975 6.5201</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">1.8216 3.6184 0.5805 1.0877 0.6143 1.9760 0.2389 1.5167 0.8721 0.5271 2.9888 6.1066 5.6274 1.3323 4.8333 12.0739 6.8627 7.0472 0.3456 2.9618 3.7572 6.1044 2.7918 0.0282 0.5516 0.1587 22.3289 27.2031 9.8505 31.1814 61.5860 7.6752 2.4225 42.2138 42.4782 14.3480 11.6765 2.7648 6.8180 5.5605 1.1880 10.8022 49.9211 9.6035 4.0506 0.9467 4.1581 2.6978 1.3370 0.4457 0.7998 3.4771 4.7446 4.7867 11.4507 3.7826 2.1038 3.4387 9.6006 4.1076 4.5936 1.4309 1.7118 15.2720 8.2084 13.2310 10.5979 2.5492 292.9149 3.6587 0.5824 17.1720 0.7194 6.3960 6.7272 5.0081 190.6288 26.6374 18.2241 8.5563 7.8354 6.3239 6.4856 7.9632 4.4577 151.2241 327.8382 8.7694 10.0154 10.9566 16.4587 46.9902 18.9796 37.5069 26.5562 25.6879 9.6822 29.9583 55.5407 0.9697 0.1426 3.6897 7.6212 29.9207 9.1528 17.1958 28.5490 22.3546</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
