<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226233</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.7567"
                        y3="-0.3202"
                        z3="-1.5528"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.2672"
                        y3="-2.6148"
                        z3="-0.9470"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.3815"
                        y3="-1.0694"
                        z3="0.5637"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.5914"
                        y3="-2.8790"
                        z3="1.3121"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0891"
                        y3="0.9830"
                        z3="0.3743"/>
                  <atom elementType="C" id="a6" x3="0.4193" y3="1.0070" z3="0.0487"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7463"
                        y3="2.2997"
                        z3="-0.0838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.1915"
                        y3="-0.2378"
                        z3="0.5133"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.2475"
                        y3="2.3527"
                        z3="0.2161"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7611"
                        y3="-0.1961"
                        z3="-0.3298"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6736"
                        y3="-0.1800"
                        z3="0.2416"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8648"
                        y3="3.6541"
                        z3="-0.2727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1651"
                        y3="-0.6666"
                        z3="-0.9605"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5209"
                        y3="0.3591"
                        z3="1.1980"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.5360"
                        y3="-0.6131"
                        z3="-1.2120"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.8919"
                        y3="0.4127"
                        z3="0.9462"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.3993"
                        y3="-0.0734"
                        z3="-0.2587"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.0920"
                        y3="-2.2179"
                        z3="0.2033"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.2073"
                        y3="0.8946"
                        z3="1.4612"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8666"
                        y3="1.8952"
                        z3="0.5142"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5611"
                        y3="1.1266"
                        z3="-1.0340"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5938"
                        y3="2.4340"
                        z3="-1.1628"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.2502"
                        y3="3.1429"
                        z3="0.4131"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.0288"
                        y3="-0.3852"
                        z3="1.5892"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.7807"
                        y3="-1.1356"
                        z3="0.0341"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4128"
                        y3="2.2552"
                        z3="1.2952"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7704"
                        y3="1.5220"
                        z3="-0.2698"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.9351"
                        y3="3.6750"
                        z3="-0.0447"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.7459"
                        y3="3.7626"
                        z3="-1.3555"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.3973"
                        y3="4.5166"
                        z3="0.2130"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.3233"
                        y3="-0.8671"
                        z3="1.5577"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.5004"
                        y3="-1.0865"
                        z3="-1.7100"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.1351"
                        y3="0.7420"
                        z3="2.1384"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.9311"
                        y3="-0.9909"
                        z3="-2.1505"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.5643"
                        y3="0.8335"
                        z3="1.6881"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.4668"
                        y3="-0.0313"
                        z3="-0.4548"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.1312"
                        y3="-3.7324"
                        z3="1.2150"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.4359"
                        y3="-2.5354"
                        z3="2.2537"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C14H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</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/C14H20N2O2/c1-2-6-12(13(17)16-14(15)18)10-9-11-7-4-3-5-8-11/h3-5,7-8,12,16H,2,6,9-10,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,17,15,16,7,13,14,8,6,11,5,10,18,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s8;s9;s11;s11;s13;s14;s15s16;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s3;s13;s14;s15;s16;s17;s4;s4;/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-29717.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=000226233.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000226233</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">10 18 10 18 31 18 37 38 6 7 10 19 8 20 21 9 22 23 11 24 25 12 26 27 13 14 28 29 30 15 32 16 33 17 34 17 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2293 1.2294 1.395 1.3978 1.016 1.3842 1.0144 1.0143 1.5433 1.5413 1.5289 1.0969 1.5368 1.098 1.0985 1.5318 1.098 1.0973 1.5079 1.0981 1.0975 1.5211 1.096 1.0953 1.3869 1.3868 1.0945 1.0947 1.0947 1.3948 1.0862 1.395 1.0862 1.3948 1.0861 1.3948 1.0861 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">10 10 18 18 18 37 6 6 6 7 7 10 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 11 11 24 7 7 7 12 12 26 1 1 3 8 8 13 9 9 9 28 28 29 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">18 31 31 37 38 38 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 3 5 5 13 14 14 28 29 30 29 30 30 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">125.1218 118.4572 116.4208 121.1382 121.7711 117.0907 109.9234 110.1459 108.3988 109.5446 108.5071 110.2926 114.5024 108.7407 109.6213 108.8056 108.742 106.0929 112.9085 109.7162 109.2144 108.9226 109.138 106.7523 114.1018 109.299 110.0321 109.1064 108.6987 105.2214 111.3719 109.7239 110.7806 109.3473 108.2161 107.2963 125.1444 122.3062 112.5385 119.4103 119.4164 121.1733 110.2583 111.0132 110.9904 108.0813 108.0677 108.3237 119.4165 121.1206 119.4628 119.4015 121.1381 119.4603 119.997 120.0005 120.0025 120.0041 120.0031 119.9927 120.0075 119.9945 119.9979 125.3773 122.9505 111.6721</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">18 18 31 31 10 10 31 31 37 37 38 38 7 7 7 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 7 7 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 7 7 7 26 26 26 27 27 27 8 8 14 14 8 8 13 13 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">10 10 10 10 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">1 5 1 5 2 4 2 4 2 3 2 3 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 3 1 3 1 3 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">0.0052 178.8231 -179.8291 -1.0112 -0.0038 -179.9976 179.8335 -0.1602 -0.0013 179.9927 179.994 -0.012 177.6886 55.769 -59.8072 -61.5143 176.566 60.9898 59.2392 -62.6805 -178.2567 -179.6143 58.6887 -58.0003 59.2272 -62.4698 -179.1588 -61.2316 177.0714 60.3824 -60.0713 121.0724 60.9527 -117.9037 -179.6815 1.4622 -177.6072 -55.1554 59.9175 -55.723 66.7288 -178.1983 59.4129 -178.1353 -63.0624 -178.9504 59.8359 -58.4501 -56.8067 -178.0205 63.6936 59.3925 -61.8212 179.8928 -89.9788 90.0036 147.4642 -32.5534 33.2227 -146.7949 -179.6984 60.5544 -59.9829 -58.2651 -178.0123 61.4504 58.3046 -61.4426 178.0201 179.9948 0.1304 0.0128 -179.8517 -179.9853 -0.1155 -0.0032 179.8666 -0.0147 -179.9612 179.852 -0.0945 -0.0044 179.9585 -179.8764 0.0865 0.0073 -179.9692 179.9538 -0.0227 0.0023 179.9788 -179.9606 0.0159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">207</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= 11026 NPrTT= 55716 LenC2= 9588 LenP2D= 30491.</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= 220 RedAO= T EigKep= 1.03D-03 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 45 out of a maximum of 207</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">0.00084 0.00165 0.00230 0.00241 0.00287 0.00305 0.00333 0.00455 0.00900 0.01199 0.01502 0.01651 0.01707 0.02045 0.02155 0.02157 0.02163 0.02183 0.02211 0.02227 0.02271 0.03240 0.03460 0.03564 0.03604 0.04089 0.04186 0.04594 0.04713 0.04790 0.04877 0.05170 0.05343 0.05528 0.05548 0.05637 0.07802 0.08246 0.08443 0.08813 0.12112 0.12177 0.12431 0.12619 0.12913 0.14431 0.14895 0.15420 0.15873 0.15915 0.15994 0.16001 0.16007 0.16037 0.16053 0.16183 0.17084 0.18749 0.20448 0.21844 0.21969 0.22001 0.22232 0.22673 0.23040 0.24012 0.24541 0.24885 0.25694 0.27530 0.27773 0.28979 0.29360 0.29934 0.30535 0.31698 0.32376 0.33127 0.33824 0.33868 0.33904 0.33934 0.33979 0.34077 0.34186 0.34225 0.34278 0.34357 0.34761 0.35131 0.35243 0.35264 0.35269 0.35462 0.39546 0.41853 0.43097 0.43173 0.43970 0.44954 0.45628 0.45715 0.46710 0.47064 0.48828 0.50927 0.83879 0.88158</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.47393444D-07.</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">0.00104622 0.00000070</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="197">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="197">2.37226 2.36725 2.67274 2.71298 1.93311 2.63815 1.92425 1.92474 2.93625 2.93687 2.91532 2.10225 2.93506 2.09292 2.09067 2.92040 2.09300 2.09525 2.87643 2.09473 2.09284 2.91766 2.09874 2.09463 2.68303 2.68012 2.08871 2.08967 2.09074 2.66901 2.07379 2.67195 2.07419 2.67388 2.07119 2.67163 2.07155 2.07090 2.21187 2.02668 2.04296 2.03594 2.15098 2.07297 1.93951 1.90087 1.89595 1.91123 1.89723 1.91902 1.98393 1.90008 1.88941 1.90774 1.90849 1.87083 1.99135 1.88745 1.89160 1.91221 1.90879 1.86841 1.95399 1.90365 1.89883 1.91916 1.91568 1.87051 1.96088 1.90939 1.91140 1.91021 1.90612 1.86328 2.15752 2.13059 1.99498 2.10060 2.11488 2.06725 1.94669 1.93310 1.93821 1.88140 1.88253 1.87927 2.10913 2.08219 2.09183 2.11059 2.08330 2.08929 2.09755 2.09165 2.09398 2.09596 2.09285 2.09437 2.08588 2.09863 2.09866 2.17887 2.15196 1.95167 0.14613 -3.01041 -3.05975 0.06690 0.38278 -2.79744 -2.69400 0.40897 0.03582 -3.06785 -2.87223 0.30729 3.05443 0.92354 -1.10464 -1.12189 3.03040 1.00222 0.96806 -1.16283 3.09217 -3.04598 1.10484 -0.91494 1.13646 -0.99591 -3.01569 -0.96037 -3.09274 1.17066 -1.03204 2.12424 1.09210 -2.03480 -3.10762 0.04866 3.13894 -1.01627 1.01866 -1.01760 1.11038 -3.13788 1.02547 -3.12974 -1.09481 3.10709 0.98190 -1.05469 -1.05737 3.10062 1.06403 0.98553 -1.13967 3.10693 -1.38759 1.72120 2.77653 -0.39786 0.72296 -2.45143 3.14037 1.04485 -1.04239 -1.01808 -3.11360 1.08234 1.01596 -1.07957 3.11638 3.10767 -0.04195 -0.00200 3.13157 -3.10688 0.03934 0.00253 -3.13445 -0.00037 3.13639 -3.13389 0.00286 -0.00068 -3.13775 3.13628 -0.00079 0.00225 3.13868 -3.13450 0.00193 -0.00173 -3.13816 3.13533 -0.00110</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="197">-0.00003 -0.00002 -0.00004 -0.00008 -0.00002 0.00001 -0.00002 0.00001 -0.00011 0.00002 0.00005 0.00002 0.00006 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00005 0.00001 0.00002 0.00001 0.00005 -0.00003 0.00006 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00006 -0.00004 0.00007 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="197">-0.00004 0.00005 0.00008 -0.00015 0.00002 0.00005 0.00002 0.00002 -0.00006 0.00001 0.00005 0.00002 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00005 0.00005 0.00001 0.00001 0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00019 -0.00020 -0.00001 -0.00009 0.00010 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00005 0.00005 -0.00001 -0.00004 -0.00004 -0.00001 0.00005 0.00006 -0.00001 0.00006 -0.00005 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00007 0.00008 -0.00010 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00004 -0.00002 0.00054 0.00071 0.00005 0.00023 -0.00107 -0.00099 -0.00057 -0.00049 0.00002 -0.00006 0.00005 -0.00003 0.00043 0.00041 0.00047 0.00042 0.00040 0.00046 0.00044 0.00042 0.00048 0.00018 0.00021 0.00017 0.00022 0.00025 0.00022 0.00013 0.00015 0.00012 -0.00050 -0.00067 -0.00055 -0.00073 -0.00047 -0.00064 0.00023 0.00020 0.00019 0.00024 0.00021 0.00020 0.00022 0.00019 0.00018 0.00050 0.00050 0.00049 0.00049 0.00049 0.00048 0.00052 0.00052 0.00052 -0.00159 -0.00160 -0.00158 -0.00159 -0.00149 -0.00150 0.00037 0.00037 0.00035 0.00037 0.00037 0.00036 0.00038 0.00038 0.00036 0.00009 0.00024 0.00010 0.00026 -0.00007 -0.00008 -0.00009 -0.00009 -0.00004 0.00002 -0.00020 -0.00014 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00009 -0.00005 0.00005 0.00001 0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="197">-0.00003 -0.00001 -0.00024 -0.00022 -0.00009 0.00002 -0.00008 0.00000 -0.00033 0.00010 0.00022 0.00002 0.00033 -0.00003 -0.00003 0.00007 0.00000 0.00000 -0.00013 -0.00004 -0.00004 -0.00008 0.00008 -0.00005 -0.00006 0.00005 -0.00001 0.00001 -0.00001 0.00008 -0.00003 0.00007 -0.00003 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00025 -0.00012 0.00042 -0.00037 0.00059 -0.00028 0.00015 0.00004 -0.00003 -0.00013 -0.00004 0.00002 -0.00018 0.00016 0.00018 0.00005 -0.00023 0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00003 -0.00003 -0.00011 0.00002 -0.00007 0.00012 0.00007 -0.00002 0.00023 -0.00011 -0.00003 -0.00009 0.00004 -0.00006 0.00015 -0.00012 -0.00003 -0.00013 0.00006 0.00007 -0.00001 0.00009 0.00004 -0.00007 0.00001 -0.00008 -0.00003 -0.00001 0.00005 -0.00005 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00012 -0.00012 0.00026 -0.00039 -0.00057 0.00045 0.00027 0.00010 0.00049 -0.00073 -0.00034 -0.00001 -0.00039 0.00029 -0.00009 0.00046 0.00040 0.00018 0.00041 0.00035 0.00013 0.00044 0.00038 0.00016 -0.00009 -0.00015 -0.00013 -0.00015 -0.00021 -0.00019 -0.00007 -0.00013 -0.00011 0.00198 0.00216 0.00210 0.00228 0.00199 0.00216 -0.00061 -0.00052 -0.00058 -0.00049 -0.00040 -0.00045 -0.00055 -0.00046 -0.00052 -0.00110 -0.00106 -0.00091 -0.00103 -0.00099 -0.00084 -0.00106 -0.00102 -0.00087 0.00054 0.00040 0.00050 0.00036 0.00042 0.00028 -0.00068 -0.00065 -0.00064 -0.00072 -0.00069 -0.00069 -0.00082 -0.00079 -0.00078 0.00022 0.00073 0.00036 0.00087 -0.00014 -0.00015 -0.00028 -0.00029 -0.00012 -0.00017 -0.00063 -0.00068 -0.00004 0.00003 -0.00003 0.00004 -0.00020 -0.00009 -0.00015 -0.00003 0.00028 0.00016 0.00022 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="197">-0.00007 0.00004 -0.00016 -0.00036 -0.00007 0.00007 -0.00007 0.00002 -0.00039 0.00012 0.00027 0.00004 0.00032 0.00000 0.00000 0.00008 0.00001 0.00002 -0.00012 0.00000 -0.00004 -0.00006 0.00009 -0.00006 -0.00011 0.00011 0.00000 0.00003 0.00000 0.00013 -0.00007 0.00009 -0.00004 0.00001 0.00001 0.00007 0.00001 0.00001 -0.00006 -0.00033 0.00040 -0.00046 0.00069 -0.00029 0.00011 0.00002 -0.00008 -0.00011 0.00000 0.00007 -0.00019 0.00016 0.00017 0.00007 -0.00019 -0.00002 0.00005 0.00003 -0.00005 -0.00002 -0.00004 0.00002 -0.00005 0.00001 -0.00001 0.00007 0.00004 -0.00005 0.00022 -0.00010 -0.00004 -0.00009 0.00004 -0.00005 0.00022 -0.00012 -0.00010 -0.00005 -0.00004 0.00009 -0.00003 0.00009 0.00007 -0.00005 0.00000 -0.00007 -0.00005 0.00001 0.00004 -0.00005 0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00017 0.00023 0.00015 0.00014 0.00050 0.00050 -0.00096 -0.00050 -0.00130 -0.00083 0.00001 -0.00045 0.00034 -0.00012 0.00089 0.00081 0.00065 0.00083 0.00075 0.00059 0.00088 0.00080 0.00064 0.00009 0.00006 0.00004 0.00008 0.00004 0.00002 0.00006 0.00003 0.00001 0.00148 0.00148 0.00155 0.00155 0.00152 0.00152 -0.00038 -0.00032 -0.00038 -0.00025 -0.00019 -0.00025 -0.00034 -0.00028 -0.00034 -0.00060 -0.00056 -0.00042 -0.00054 -0.00050 -0.00036 -0.00054 -0.00050 -0.00036 -0.00105 -0.00120 -0.00108 -0.00123 -0.00108 -0.00123 -0.00031 -0.00028 -0.00029 -0.00035 -0.00032 -0.00033 -0.00044 -0.00041 -0.00042 0.00031 0.00097 0.00046 0.00112 -0.00021 -0.00023 -0.00037 -0.00038 -0.00016 -0.00016 -0.00083 -0.00082 -0.00002 0.00004 -0.00001 0.00005 -0.00024 -0.00008 -0.00024 -0.00009 0.00033 0.00017 0.00027 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="197">2.37219 2.36729 2.67258 2.71262 1.93304 2.63822 1.92419 1.92476 2.93585 2.93699 2.91559 2.10229 2.93538 2.09291 2.09067 2.92048 2.09300 2.09526 2.87631 2.09473 2.09280 2.91760 2.09883 2.09457 2.68292 2.68022 2.08871 2.08970 2.09075 2.66914 2.07373 2.67204 2.07415 2.67389 2.07119 2.67169 2.07156 2.07091 2.21182 2.02635 2.04337 2.03548 2.15167 2.07267 1.93961 1.90089 1.89587 1.91112 1.89723 1.91909 1.98374 1.90024 1.88959 1.90781 1.90830 1.87081 1.99139 1.88748 1.89155 1.91220 1.90875 1.86844 1.95394 1.90366 1.89882 1.91923 1.91572 1.87046 1.96110 1.90930 1.91136 1.91012 1.90616 1.86323 2.15774 2.13047 1.99488 2.10055 2.11484 2.06734 1.94666 1.93319 1.93828 1.88135 1.88253 1.87920 2.10909 2.08221 2.09187 2.11054 2.08337 2.08927 2.09757 2.09164 2.09397 2.09594 2.09289 2.09435 2.08589 2.09864 2.09864 2.17882 2.15180 1.95191 0.14628 -3.01027 -3.05925 0.06739 0.38182 -2.79793 -2.69530 0.40814 0.03583 -3.06830 -2.87189 0.30717 3.05533 0.92435 -1.10399 -1.12106 3.03115 1.00281 0.96894 -1.16203 3.09281 -3.04588 1.10490 -0.91490 1.13654 -0.99586 -3.01567 -0.96031 -3.09271 1.17067 -1.03056 2.12572 1.09365 -2.03325 -3.10610 0.05019 3.13856 -1.01659 1.01828 -1.01785 1.11019 -3.13813 1.02514 -3.13001 -1.09515 3.10649 0.98133 -1.05511 -1.05791 3.10012 1.06367 0.98499 -1.14017 3.10657 -1.38864 1.72000 2.77546 -0.39909 0.72189 -2.45266 3.14006 1.04456 -1.04268 -1.01843 -3.11393 1.08201 1.01552 -1.07998 3.11596 3.10798 -0.04097 -0.00154 3.13269 -3.10709 0.03911 0.00216 -3.13483 -0.00053 3.13623 -3.13472 0.00204 -0.00070 -3.13771 3.13627 -0.00074 0.00201 3.13860 -3.13474 0.00185 -0.00141 -3.13799 3.13560 -0.00099</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">0.000106 0.000019 0.004988 0.001046</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">-2.347541e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">10 18 10 18 31 18 37 38 6 7 10 19 8 20 21 9 22 23 11 24 25 12 26 27 13 14 28 29 30 15 32 16 33 17 34 17 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2553 1.2527 1.4144 1.4356 1.023 1.396 1.0183 1.0185 1.5538 1.5541 1.5427 1.1125 1.5532 1.1075 1.1063 1.5454 1.1076 1.1088 1.5221 1.1085 1.1075 1.544 1.1106 1.1084 1.4198 1.4183 1.1053 1.1058 1.1064 1.4124 1.0974 1.4139 1.0976 1.415 1.096 1.4138 1.0962 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">10 10 18 18 18 37 6 6 6 7 7 10 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 11 11 24 7 7 7 12 12 26 1 1 3 8 8 13 9 9 9 28 28 29 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">18 31 31 37 38 38 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 3 5 5 13 14 14 28 29 30 29 30 30 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">126.7311 116.1201 117.0531 116.6506 123.242 118.7723 111.1256 108.9121 108.6298 109.5054 108.7034 109.9517 113.6708 108.8666 108.2553 109.3054 109.3482 107.1907 114.0959 108.1427 108.3809 109.5616 109.3656 107.0521 111.9552 109.071 108.795 109.9599 109.7603 107.1725 112.35 109.4003 109.5149 109.4469 109.2125 106.7581 123.6168 122.0736 114.3038 120.3555 121.1738 118.4447 111.5369 110.7586 111.0513 107.7965 107.861 107.6743 120.8444 119.301 119.853 120.9279 119.3644 119.7072 120.1808 119.8424 119.9762 120.0898 119.9114 119.9983 119.5122 120.2429 120.2443 124.8399 123.2985 111.8226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">18 18 31 31 10 10 31 31 37 37 38 38 7 7 7 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 7 7 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 7 7 7 26 26 26 27 27 27 8 8 14 14 8 8 13 13 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">10 10 10 10 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">1 5 1 5 2 4 2 4 2 3 2 3 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 3 1 3 1 3 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">8.3727 -172.4836 -175.3109 3.8329 21.9316 -160.2812 -154.3547 23.4325 2.0522 -175.7748 -164.5665 17.6064 175.0061 52.915 -63.2913 -64.2795 173.6293 57.423 55.4657 -66.6255 177.1682 -174.5216 63.3027 -52.4224 65.1145 -57.0612 -172.7864 -55.025 -177.2007 67.0741 -59.1316 121.7099 62.5729 -116.5857 -178.0534 2.7881 179.8481 -58.228 58.3649 -58.304 63.6199 -179.7872 58.7553 -179.3208 -62.7279 178.0234 56.2585 -60.4294 -60.5828 177.6523 60.9645 56.4666 -65.2983 178.0138 -79.5031 98.6174 159.0837 -22.7958 41.4226 -140.4568 179.93 59.8653 -59.7248 -58.3317 -178.3964 62.0136 58.2101 -61.8546 178.5554 178.0563 -2.4034 -0.1148 179.4255 -178.0108 2.2538 0.1447 -179.5907 -0.021 179.7017 -179.5587 0.164 -0.0388 -179.7798 179.6957 -0.0453 0.1289 179.8331 -179.5934 0.1108 -0.0993 -179.8036 179.6414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.7567"
                                 y3="-0.3202"
                                 z3="-1.5528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.2672"
                                 y3="-2.6148"
                                 z3="-0.9470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.3815"
                                 y3="-1.0694"
                                 z3="0.5637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.5914"
                                 y3="-2.8790"
                                 z3="1.3121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.0891"
                                 y3="0.9830"
                                 z3="0.3743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.4193" y3="1.0070" z3="0.0487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7463"
                                 y3="2.2997"
                                 z3="-0.0838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.1915"
                                 y3="-0.2378"
                                 z3="0.5133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.2475"
                                 y3="2.3527"
                                 z3="0.2161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.7611"
                                 y3="-0.1961"
                                 z3="-0.3298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6736"
                                 y3="-0.1800"
                                 z3="0.2416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.8648"
                                 y3="3.6541"
                                 z3="-0.2727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.1651"
                                 y3="-0.6666"
                                 z3="-0.9605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.5209"
                                 y3="0.3591"
                                 z3="1.1980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.5360"
                                 y3="-0.6131"
                                 z3="-1.2120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.8919"
                                 y3="0.4127"
                                 z3="0.9462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.3993"
                                 y3="-0.0734"
                                 z3="-0.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.0920"
                                 y3="-2.2179"
                                 z3="0.2033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.2073"
                                 y3="0.8946"
                                 z3="1.4612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.8666"
                                 y3="1.8952"
                                 z3="0.5142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.5611"
                                 y3="1.1266"
                                 z3="-1.0340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.5938"
                                 y3="2.4340"
                                 z3="-1.1628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.2502"
                                 y3="3.1429"
                                 z3="0.4131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.0288"
                                 y3="-0.3852"
                                 z3="1.5892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.7807"
                                 y3="-1.1356"
                                 z3="0.0341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.4128"
                                 y3="2.2552"
                                 z3="1.2952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.7704"
                                 y3="1.5220"
                                 z3="-0.2698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.9351"
                                 y3="3.6750"
                                 z3="-0.0447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.7459"
                                 y3="3.7626"
                                 z3="-1.3555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.3973"
                                 y3="4.5166"
                                 z3="0.2130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.3233"
                                 y3="-0.8671"
                                 z3="1.5577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.5004"
                                 y3="-1.0865"
                                 z3="-1.7100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.1351"
                                 y3="0.7420"
                                 z3="2.1384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.9311"
                                 y3="-0.9909"
                                 z3="-2.1505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.5643"
                                 y3="0.8335"
                                 z3="1.6881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.4668"
                                 y3="-0.0313"
                                 z3="-0.4548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.1312"
                                 y3="-3.7324"
                                 z3="1.2150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.4359"
                                 y3="-2.5354"
                                 z3="2.2537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O2/c1-2-6-12(13(17)16-14(15)18)10-9-11-7-4-3-5-8-11/h3-5,7-8,12,16H,2,6,9-10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,17,15,16,7,13,14,8,6,11,5,10,18,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s8;s9;s11;s11;s13;s14;s15s16;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s3;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5505795 0.1901959 0.1575237</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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                        <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">17  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">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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="220">1.13249 0.85915 0.97783 0.84027 1.09458 1.23820 1.05961 0.37249 0.40309 0.18611 1.13249 0.85921 0.97679 0.83386 1.11723 1.20252 1.07878 0.38466 0.38749 0.23261 1.15915 0.83106 0.83280 0.69701 1.11389 1.03752 0.98849 0.39397 0.23135 0.14386 1.15909 0.83135 0.82237 0.71950 1.14607 1.05186 0.95944 0.46934 0.33581 0.16331 1.17428 0.81397 0.72448 0.59047 0.87999 0.87138 0.89400 0.05345 0.05626 0.10223 1.17428 0.81413 0.72552 0.63445 0.84574 0.88658 0.93442 0.08513 0.13232 0.22634 1.17428 0.81416 0.72507 0.62883 0.87493 0.86489 0.93067 0.07056 0.13497 0.20462 1.17421 0.81409 0.72039 0.69805 0.87878 0.89749 0.92198 0.08234 0.16914 0.21386 1.17424 0.81424 0.72444 0.60039 0.87125 0.89600 0.91284 0.09477 0.11190 0.17458 1.17451 0.81398 0.78898 0.26870 0.77429 0.85519 0.86754 0.12789 0.08440 0.03013 1.17436 0.81389 0.75850 0.35812 0.91170 0.79399 0.90324 -0.17259 0.11254 -0.17641 1.17421 0.81433 0.72614 0.67588 0.91772 0.88499 0.92160 0.20980 0.15292 0.22451 1.17434 0.81400 0.75227 0.53617 0.93338 0.80041 0.90765 0.11839 0.23344 0.16014 1.17434 0.81401 0.75186 0.52707 0.92820 0.80206 0.91196 0.07188 0.23891 0.21518 1.17438 0.81410 0.75632 0.50630 0.92604 0.78654 0.91142 -0.00393 0.21362 0.15114 1.17438 0.81410 0.75591 0.50517 0.93086 0.78887 0.90471 0.05357 0.22023 0.09012 1.17437 0.81414 0.75480 0.51576 0.94183 0.79257 0.89319 0.14510 0.19434 0.02187 1.17444 0.81441 0.79553 0.08844 0.80601 0.83627 0.87705 0.14551 0.14666 0.03777 0.52387 0.28919 0.51773 0.26002 0.51384 0.23812 0.51400 0.25470 0.51812 0.27548 0.51902 0.29030 0.51816 0.24765 0.52053 0.29242 0.52004 0.24524 0.51579 0.26497 0.51460 0.26278 0.51563 0.27631 0.50057 0.20332 0.51977 0.22573 0.52162 0.23905 0.52091 0.24837 0.52136 0.25088 0.52060 0.24746 0.48729 0.16398 0.49924 0.20269</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2535 1.1003 6.8703</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9625</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.5994 -106.9948 -104.1645</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4822 -20.4454 -9.3146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9868 -2.4086 0.4218 1.4822 -20.4454 -9.3146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.4287 -41.0949 16.3130 -21.7581 -18.3726 48.8284 12.8850 -14.4329 27.9891 57.5071</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6215.1525 -1999.7748 -549.3664 209.8650 -182.9473 202.0741 -78.5487 -52.4018 -17.9815 -1408.6333 -1129.0539 -420.3717 -90.1082 -117.4071 48.4520</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.677213"
                                 y3="-0.43362"
                                 z3="-1.544271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.594801"
                                 y3="-3.12656"
                                 z3="-0.703317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.379831"
                                 y3="-1.135198"
                                 z3="0.590292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.869009"
                                 y3="-2.831246"
                                 z3="1.227381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.0825"
                                 y3="0.973477"
                                 z3="0.373806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.438341"
                                 y3="0.984904"
                                 z3="0.055705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.771766"
                                 y3="2.268543"
                                 z3="-0.139054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.208855"
                                 y3="-0.225565"
                                 z3="0.65018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.260216"
                                 y3="2.390834"
                                 z3="0.258244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.725618"
                                 y3="-0.254843"
                                 z3="-0.302664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.692271"
                                 y3="-0.177399"
                                 z3="0.312437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.891341"
                                 y3="3.712838"
                                 z3="-0.229398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.150954"
                                 y3="-0.591752"
                                 z3="-0.965745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.641587"
                                 y3="0.315645"
                                 z3="1.243651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.519886"
                                 y3="-0.513105"
                                 z3="-1.304362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.013013"
                                 y3="0.396956"
                                 z3="0.909298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.456989"
                                 y3="-0.016639"
                                 z3="-0.367634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.932382"
                                 y3="-2.422504"
                                 z3="0.276271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.214435"
                                 y3="0.911924"
                                 z3="1.476702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.878139"
                                 y3="1.924771"
                                 z3="0.442794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.562406"
                                 y3="0.994299"
                                 z3="-1.043611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.679095"
                                 y3="2.294786"
                                 z3="-1.242424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.213139"
                                 y3="3.141471"
                                 z3="0.254995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.071391"
                                 y3="-0.237637"
                                 z3="1.750043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.765001"
                                 y3="-1.160053"
                                 z3="0.254902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.354126"
                                 y3="2.321561"
                                 z3="1.362699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.82768"
                                 y3="1.537857"
                                 z3="-0.164881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.955406"
                                 y3="3.785726"
                                 z3="0.060664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.835211"
                                 y3="3.791022"
                                 z3="-1.331008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.362858"
                                 y3="4.586449"
                                 z3="0.196713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.412646"
                                 y3="-0.84111"
                                 z3="1.569513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.429826"
                                 y3="-0.984445"
                                 z3="-1.693796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.304489"
                                 y3="0.633776"
                                 z3="2.238597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.856671"
                                 y3="-0.842081"
                                 z3="-2.294119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.732973"
                                 y3="0.777344"
                                 z3="1.643225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="6.519772"
                                 y3="0.042275"
                                 z3="-0.628324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.259148"
                                 y3="-3.764761"
                                 z3="1.112413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.312441"
                                 y3="-2.192141"
                                 z3="1.884884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O2/c1-2-6-12(13(17)16-14(15)18)10-9-11-7-4-3-5-8-11/h3-5,7-8,12,16H,2,6,9-10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,17,15,16,7,13,14,8,6,11,5,10,18,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s8;s9;s11;s11;s13;s14;s15s16;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s3;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.966664 0.000000 2.354197 2.384357 0.000000 4.270203 2.332040 2.345232 0.000000 2.452065 4.500838 2.485244 4.792613 0.000000 3.007940 5.165287 3.566890 5.872741 1.553794 0.000000 3.047173 5.486612 3.533715 5.680971 1.554127 2.563247 0.000000 3.631569 4.971471 3.702659 5.736501 2.600845 1.553167 3.965800 0.000000 3.705739 5.639947 3.649415 5.346024 2.600904 3.961942 1.545408 5.193434 0.000000 1.255345 3.027005 1.414352 3.684158 1.542718 2.519547 2.529105 3.085434 3.109536 0.000000 4.754513 6.138602 5.169216 7.136555 3.946793 2.548933 5.110196 1.522141 6.483121 4.461175 0.000000 4.881021 6.977318 5.143929 6.704308 3.969577 5.125335 2.566466 6.503590 1.543959 4.520864 7.666256 0.000000 4.865275 6.285525 5.771150 7.687979 4.708129 3.299617 5.753076 2.552853 7.176146 4.932965 1.419798 8.286473 0.000000 6.051738 7.384578 6.228106 8.143233 4.848337 3.481366 5.918621 2.561894 7.274086 5.614573 1.418257 8.393796 2.438343 0.000000 6.202250 7.603300 7.182117 9.064053 6.034310 4.555526 6.977133 3.855624 8.450123 6.330593 2.463110 9.474327 1.412381 2.819681 0.000000 7.174188 8.537829 7.556679 9.455833 6.146088 4.690621 7.115834 3.863455 8.534971 6.877706 2.464137 9.569703 2.821451 1.413935 2.443701 0.000000 7.242595 8.638033 7.973992 9.871187 6.655448 5.135088 7.584801 4.373356 9.065171 7.186849 2.851668 10.065753 2.450773 2.449967 1.414956 1.413765 0.000000 2.974136 1.252696 1.435646 1.396048 3.868367 4.798005 4.850304 4.702786 4.824523 2.547588 6.056280 6.230387 6.473117 7.186818 7.853693 8.454548 8.751249 0.000000 3.339301 4.792415 2.516859 4.595677 1.112464 2.180877 2.182133 2.801669 2.803041 2.188332 4.219536 4.233406 5.223333 4.898041 6.530502 6.274411 6.983674 3.938374 0.000000 4.005029 6.236251 4.472083 6.765404 2.180327 1.107524 2.734725 2.185481 4.168603 3.476488 2.779782 5.137798 3.671860 3.296560 4.717850 4.432722 5.039021 5.783304 2.544345 0.000000 2.702870 5.202426 3.982607 6.279303 2.171456 1.106335 2.808964 2.185153 4.272889 2.710057 2.783535 5.281028 3.036808 3.895317 4.242865 4.896792 5.043400 5.062626 3.084790 1.781815 0.000000 2.745053 5.524504 3.951540 6.096874 2.171171 2.807930 1.107566 4.274854 2.182012 2.717705 5.257198 2.816225 5.633652 6.197357 6.805546 7.281207 7.551930 5.111750 3.085752 3.084853 2.599062 0.000000 4.029144 6.489650 4.445615 6.608520 2.175174 2.723580 1.108757 4.166433 2.180365 3.479737 5.125469 2.780982 5.871327 5.703605 6.975321 6.835601 7.406210 5.823579 2.542332 2.426741 3.073969 1.782205 0.000000 4.294850 5.273122 3.749876 5.604243 2.828440 2.183149 4.234757 1.108485 5.281775 3.469461 2.167393 6.644783 3.438820 2.677398 4.614909 4.079944 4.875128 4.793313 2.573170 2.534217 3.095357 4.788862 4.344263 0.000000 3.119156 4.009190 3.162764 5.021220 2.824774 2.178813 4.283183 1.107483 5.367605 2.708038 2.164090 6.757302 2.739657 3.380836 4.116917 4.571445 4.869261 3.907030 3.115132 3.092611 2.523572 4.489043 4.734570 1.783304 0.000000 4.342066 5.875970 3.673560 5.180236 2.820555 4.228202 2.182187 5.274119 1.110603 3.473231 6.626218 2.181519 7.498341 7.278591 8.783428 8.597598 9.278846 4.885115 2.564830 4.349222 4.784473 3.097276 2.546190 5.126864 5.506002 0.000000 3.227065 4.854553 3.132375 4.585757 2.853896 4.307360 2.182053 5.398210 1.108431 2.766121 6.758676 2.176869 7.340161 7.698553 8.671028 8.978495 9.416085 4.084193 3.148911 4.760641 4.510042 2.520012 3.095755 5.551595 5.343001 1.780996 0.000000 5.579001 7.344101 5.579389 6.806307 4.796479 6.077594 3.532322 7.378083 2.204185 5.185532 8.617234 1.105298 9.269785 9.346081 10.494017 10.562827 11.093214 6.533088 4.925320 6.135098 6.281540 3.828205 3.802288 7.440681 7.564491 2.530450 2.524986 0.000000 4.748688 7.055888 5.484265 7.099362 4.292129 5.297218 2.827809 6.745419 2.194737 4.677275 7.813917 1.105806 8.255219 8.637687 9.398609 9.738055 10.088179 6.481231 4.800095 5.370748 5.219511 2.625910 3.132504 7.056749 6.941917 3.105933 2.537058 1.786509 0.000000 5.574363 7.803235 5.818805 7.506042 4.276092 5.238333 2.831431 6.652945 2.198875 5.134982 7.705338 1.106373 8.402073 8.270315 9.507698 9.392275 9.964769 7.022611 4.444799 5.013097 5.463483 3.187145 2.590878 6.734033 7.075655 2.547414 3.104952 1.787701 1.785988 0.000000 3.225300 3.228346 1.022956 2.489717 2.547887 3.708647 3.605534 3.786732 3.589326 2.078645 5.299144 5.114789 6.119098 6.172358 7.511773 7.557056 8.146376 2.107939 2.125430 4.443969 4.364410 4.275387 4.362078 3.540520 3.453602 3.306304 3.266486 5.490890 5.647421 5.678546 0.000000 4.146509 5.551268 5.326592 7.184655 4.521600 3.302287 5.536473 2.749708 6.897793 4.442441 2.178341 8.010373 1.097403 3.433248 2.177652 3.918829 3.443700 5.890879 5.189307 3.928904 2.797396 5.276393 5.838850 3.776651 2.569028 7.329799 6.917801 8.965173 7.885898 8.256154 5.841170 0.000000 6.345611 7.589243 6.177190 8.030443 4.778966 3.619822 5.839011 2.766444 7.078447 5.705228 2.177822 8.206802 3.434136 1.097615 3.917279 2.177652 3.442199 7.217349 4.591135 3.283101 4.292072 6.301792 5.534635 2.446379 3.688071 6.924809 7.580363 9.105167 8.584032 8.015387 5.942103 4.341357 0.000000 6.589442 7.954491 7.795685 9.617444 6.759277 5.327400 7.632592 4.728166 9.102206 6.901976 3.452617 10.076610 2.176399 3.915683 1.096024 3.438246 2.180156 8.353083 7.358937 5.565508 4.834953 7.325451 7.694756 5.572158 4.831188 9.528806 9.252876 11.101282 9.896567 10.160406 8.232291 2.504043 5.013276 0.000000 8.157047 9.492025 8.401433 10.266105 6.935458 5.531404 7.856291 4.739157 9.241157 7.777048 3.453752 10.234807 3.917648 2.178697 3.438765 1.096215 2.179479 9.337878 6.950706 5.130989 5.831031 8.097429 7.467581 4.771996 5.510145 9.221642 9.759801 11.215896 10.463196 9.966736 8.305175 5.015016 2.504519 4.346622 0.000000 8.261718 9.650004 9.059492 10.937437 7.724373 6.191950 8.599142 5.469200 10.097024 8.257166 3.947537 11.046422 3.444528 3.444266 2.182892 2.181835 1.095873 9.810028 8.062591 6.043104 6.047232 8.524808 8.377540 5.951456 5.945004 10.327303 10.465243 12.089989 11.035060 10.908555 9.241155 4.349372 4.348235 2.514530 2.513824 0.000000 4.982054 2.544451 3.273996 1.018271 5.752176 6.763309 6.644848 6.529826 6.294348 4.554201 7.863292 7.605934 8.324443 8.893175 9.668790 10.165339 10.518664 2.064242 5.592349 7.694861 7.109464 6.994287 7.596669 6.423537 5.723802 6.158330 5.471326 7.655117 7.952351 8.448938 3.488015 7.768355 8.821793 10.160939 10.988856 11.563252 0.000000 4.668611 3.243795 2.555010 1.018527 4.768334 6.000786 5.518067 5.989710 4.975620 3.902582 7.456390 6.286199 8.147981 8.364612 9.539415 9.727244 10.259065 2.131963 4.404483 6.780170 6.518713 6.070180 6.380410 5.729216 5.431617 4.643765 4.283622 6.283000 6.809402 7.049888 2.352438 7.728107 8.131946 10.166580 10.477909 11.342207 1.752907 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5195841 0.1903692 0.1546970</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= 210 211 213 213 213 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="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= 11026 NPrTT= 55716 LenC2= 9556 LenP2D= 30270.</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= 220 RedAO= T EigKep= 1.12D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 210 210 211 213 213 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">-803.912356120259</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.561433619200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.350922501058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.192670510112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.631236890911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.360980368153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168309858042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.389753716185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028773348032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413131125719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023377409534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413749822043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000618696324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413807629399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057807356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413822505652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014876252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413853466851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030961200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413851239381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002227470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413854063743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002824362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413854030346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413854105280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413854107790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413854107968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.413854107994</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">-804.413854108</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.014217565908e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.416198965461e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.539750695199e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   983040000 MDV=   687373330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   687373330 LenY=   687324489</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=  24310 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">-9.97468391e-02 4.32880390e-01 2.70299925e+00</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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000817037 -0.004490721 -0.035312615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005592897 -0.012419686 -0.034506559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001280498 0.001000535 0.005424468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003092953 -0.002834673 0.017115400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008917792 0.005805046 -0.006688552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003443399 -0.000979228 -0.001183686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004915367 -0.003905033 0.001135577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004706341 -0.005992436 0.003728817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450984 0.002229049 -0.001866319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006393070 0.015663862 0.027848394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032922313 -0.000883732 0.006196545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004822272 0.002678062 0.001270978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005508436 -0.004918307 -0.014331373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010248160 0.006742861 0.009876115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004267469 -0.004077447 -0.011489137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007770912 0.005710647 0.009054470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013667652 0.000650493 -0.002361262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007018561 -0.009783801 0.014691394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001216101 -0.001079084 0.009304383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002066131 0.005619991 0.003280785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001860713 0.000215246 -0.005758991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001877016 -0.001556336 -0.005897167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004128908 0.004903337 0.003535077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001585395 0.001009330 0.008003177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004415821 -0.003752850 -0.005006649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394633 -0.001925689 0.008674905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724713 -0.007460621 -0.002743598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007339831 0.002533694 0.000320364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000736285 0.001281681 -0.006713725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002719893 0.006764166 0.002336617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003423365 0.005809878 0.002589392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005921865 -0.002525022 -0.003000195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004400461 0.001485862 0.005685155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002804054 -0.002450309 -0.005756013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004703238 0.002476466 0.004592873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006661198 0.000106473 -0.001115036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000240965 -0.001029042 -0.006109016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000714299 -0.000622661 0.005175006</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035312615</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008365129</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425658650894</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425831256127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172605233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425831616796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425962348723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130731926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425961212310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001136413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425962719273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001506963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425962710954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425962734983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425962735614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425962735765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425962735766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-804.425962736</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.003419600640e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.383248676003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.523982848930e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   983040000 MDV=   687373330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   687373330 LenY=   687324489</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.745624 -18.744042 -14.050669 -14.034814 -10.046231 -10.013056 -9.921987 -9.909651 -9.901572 -9.900351 -9.899882 -9.899865 -9.899601 -9.899410 -9.899123 -9.898753 -9.896835 -9.886057 -0.978138 -0.952515 -0.866762 -0.828869 -0.772934 -0.747371 -0.710228 -0.683151 -0.667516 -0.639145 -0.621416 -0.583383 -0.546284 -0.539743 -0.532308 -0.530084 -0.514972 -0.512808 -0.475488 -0.456052 -0.453159 -0.419603 -0.409027 -0.402139 -0.395152 -0.387830 -0.382353 -0.371233 -0.366574 -0.363252 -0.354753 -0.351315 -0.348978 -0.331501 -0.324993 -0.316717 -0.310422 -0.302820 -0.296369 -0.294427 -0.288641 -0.285956 -0.276376 -0.246982 -0.244439 -0.228620 -0.219910 -0.211784 -0.202087 -0.057692 -0.032336 -0.030155 0.003553 0.021979 0.061699 0.083477 0.086701 0.092165 0.094800 0.100659 0.104996 0.108080 0.123567 0.130941 0.133245 0.141425 0.142457 0.145692 0.148580 0.153983 0.161101 0.164355 0.166111 0.170725 0.176748 0.179806 0.187276 0.195574 0.207908 0.210893 0.217289 0.226035 0.231316 0.241972 0.245454 0.255655 0.256918 0.264643 0.271027 0.275489 0.283242 0.293798 0.296170 0.301993 0.305696 0.317935 0.322319 0.329756 0.334310 0.337702 0.350152 0.353291 0.357997 0.368489 0.372779 0.386273 0.388575 0.391122 0.403672 0.407921 0.410661 0.419355 0.432512 0.441334 0.445738 0.449153 0.459170 0.462338 0.466675 0.485845 0.488364 0.503535 0.509042 0.520133 0.520480 0.535686 0.547685 0.558057 0.578819 0.588077 0.598318 0.618620 0.633687 0.652685 0.660811 0.673017 0.695707 0.702189 0.737522 0.744339 0.758959 0.762671 0.782652 0.812590 0.815459 0.836365 0.845862 0.864655 0.885034 0.902905 0.918972 0.923854 0.927984 0.942208 0.961949 0.978663 0.992058 1.002977 1.037427 1.045730 1.053191 1.063017 1.071800 1.081261 1.090385 1.097952 1.113137 1.140778 1.143344 1.167458 1.190913 1.208090 1.223837 1.230908 1.250093 1.292355 1.321189 1.333568 1.393223 1.452937 1.483623 1.536921 1.648677 1.749791 22.330618 22.365719 22.442415 22.535942 22.547191 22.559857 22.597959 22.629317 22.652106 22.666088 22.681121 22.689895 22.696868 22.782914 31.418618 31.469930 41.530886 41.569004</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.116696 29.117387 22.044464 22.046480 15.960863 15.957242 15.956918 15.955617 15.955988 15.955824 15.956377 15.957319 15.955098 15.957787 15.958426 15.956450 15.954811 15.957626 2.360193 2.618317 2.234248 2.087429 1.466573 1.399657 1.395931 1.498644 1.603071 1.584790 1.620459 1.491732 1.555363 1.433012 1.576071 1.418690 1.422309 1.379448 1.477561 1.200035 1.005082 1.096808 1.206663 1.284733 1.213220 1.155289 1.331723 1.760324 1.599076 1.934736 1.394890 1.538913 1.183679 1.522820 1.284472 1.121778 1.240055 1.214883 1.307196 1.230483 1.103199 1.233397 1.484432 1.984058 2.104809 2.298268 1.131639 1.216507 2.442943 2.159301 1.367351 1.446692 2.282350 1.335332 1.429599 0.997119 1.219334 1.258543 1.376844 1.371908 1.219569 1.112207 1.366720 1.083681 1.203006 1.414327 1.295733 1.637827 1.085269 1.341833 1.404480 1.216040 1.326661 1.270228 1.064612 1.346583 1.298357 1.204792 1.296793 1.565683 1.448779 1.435945 1.217424 1.321562 1.324983 1.435167 1.556344 1.292171 1.263026 1.308536 1.424609 1.311846 1.490049 1.526938 1.604762 1.448836 1.356044 1.698423 1.659527 1.753221 1.685684 1.697465 1.935563 1.937061 1.832832 1.885167 1.865563 1.702972 1.945912 1.659428 2.161847 1.968923 2.233132 2.160345 2.304909 1.992949 2.164059 1.978845 2.888564 2.045146 2.710762 1.896380 2.476110 2.377542 2.046011 2.406640 2.012837 2.049328 2.077218 2.068091 2.224541 2.248567 2.970094 2.217644 1.839289 2.003841 2.150876 2.376868 2.481159 2.556272 2.518839 2.405378 2.775604 2.625371 2.775475 2.832676 2.778035 2.747474 3.014469 3.125804 2.917178 2.946598 2.975906 3.015090 2.971770 2.991098 2.917094 2.968880 2.792404 3.060171 2.912653 2.806408 2.624120 2.660883 2.633780 2.701787 2.639058 2.835993 2.579353 2.629240 2.960128 2.801158 2.693023 2.671929 2.661485 2.911550 2.957816 2.881283 2.780266 3.402416 3.127867 2.980387 5.073106 5.173798 57.408116 57.395449 57.406346 57.408836 57.411816 57.406244 57.410042 57.403370 57.395575 57.382640 57.392224 57.377923 57.387408 57.381582 80.074070 80.075430 105.847363 105.842729</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.003419600640D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12431.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-12T06:11:46.000+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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.163823 -0.205635 -0.429093 -0.658130 -0.160508 -0.458909 -0.422961 -0.570352 -0.374657 0.214387 0.522663 -0.702114 -0.430174 -0.435446 -0.235921 -0.237933 -0.247965 0.277925 0.186944 0.222247 0.248046 0.231297 0.206397 0.190678 0.234189 0.187052 0.234718 0.219241 0.222616 0.208055 0.296119 0.254495 0.239323 0.230723 0.227763 0.231935 0.348736 0.298071</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-10.01306 -9.92199 -9.90965 -9.90157 -9.90035 -9.89988 -9.89987 -9.89960 -9.89941 -9.89912 -9.89875 -9.89683 -9.88606 -0.97814 -0.95251 -0.86676 -0.82887 -0.77293 -0.74737 -0.71023 -0.68315 -0.66752 -0.63914 -0.62142 -0.58338 -0.54628 -0.53974 -0.53231 -0.53008 -0.51497 -0.51281 -0.47549 -0.45605 -0.45316 -0.41960 -0.40903 -0.40214 -0.39515 -0.38783 -0.38235 -0.37123 -0.36657 -0.36325 -0.35475 -0.35132 -0.34898 -0.33150 -0.32499 -0.31672 -0.31042 -0.30282 -0.29637 -0.29443 -0.28864 -0.28596 -0.27638 -0.24698 -0.24444 -0.22862 -0.21991 -0.21178 -0.20209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05769 -0.03234 -0.03016 0.00355 0.02198 0.06170 0.08348 0.08670 0.09216 0.09480 0.10066 0.10500 0.10808 0.12357 0.13094 0.13324 0.14142 0.14246 0.14569 0.14858 0.15398 0.16110 0.16435 0.16611 0.17072 0.17675 0.17981 0.18728 0.19557 0.20791 0.21089 0.21729 0.22603 0.23132 0.24197 0.24545 0.25565 0.25692 0.26464 0.27103 0.27549 0.28324 0.29380 0.29617 0.30199 0.30570 0.31793 0.32232 0.32976 0.33431 0.33770 0.35015 0.35329 0.35800 0.36849 0.37278 0.38627 0.38858 0.39112 0.40367 0.40792 0.41066 0.41935 0.43251 0.44133 0.44574 0.44915 0.45917 0.46234 0.46668 0.48585 0.48836 0.50354 0.50904 0.52013 0.52048 0.53569 0.54768 0.55806 0.57882 0.58808 0.59832 0.61862 0.63369 0.65268 0.66081 0.67302 0.69571 0.70219 0.73752 0.74434 0.75896 0.76267 0.78265 0.81259 0.81546 0.83637 0.84586 0.86465 0.88503 0.90290 0.91897 0.92385 0.92798 0.94221 0.96195 0.97866 0.99206 1.00298 1.03743 1.04573 1.05319 1.06302 1.07180 1.08126 1.09038 1.09795 1.11314 1.14078 1.14334 1.16746 1.19091 1.20809 1.22384 1.23091 1.25009 1.29235 1.32119 1.33357 1.39322 1.45294 1.48362 1.53692 1.64868 1.74979 22.33062 22.36572 22.44241 22.53594 22.54719 22.55986 22.59796 22.62932 22.65211 22.66609 22.68112 22.68990 22.69687 22.78291 31.41862 31.46993 41.53089 41.56900</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <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="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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="220">1.13254 0.85913 0.97887 0.85172 1.08997 1.23950 1.04328 0.38224 0.41396 0.20138 1.13254 0.85915 0.97967 0.84653 1.16561 1.15409 1.05546 0.39555 0.34806 0.27904 1.15921 0.83106 0.82986 0.72103 1.12306 0.99991 0.98591 0.42695 0.20417 0.16958 1.15912 0.83135 0.82356 0.72501 1.07097 1.00901 1.06404 0.36444 0.25949 0.33762 1.17433 0.81400 0.72333 0.60140 0.87497 0.85910 0.88881 0.05371 0.04962 0.11452 1.17432 0.81414 0.72449 0.65041 0.83533 0.88557 0.92776 0.07832 0.14844 0.21047 1.17431 0.81418 0.72389 0.64190 0.86815 0.86178 0.92262 0.07592 0.12869 0.19511 1.17425 0.81413 0.71882 0.71071 0.87006 0.89500 0.91314 0.08296 0.17200 0.21170 1.17430 0.81426 0.72318 0.61470 0.86566 0.88495 0.90202 0.09919 0.11821 0.16617 1.17460 0.81398 0.79034 0.28965 0.75542 0.85113 0.85343 0.13311 0.08087 0.02820 1.17443 0.81395 0.75664 0.40019 0.89955 0.77627 0.89551 -0.16020 0.13756 -0.19860 1.17426 0.81436 0.72466 0.68894 0.91020 0.87543 0.91532 0.20981 0.15606 0.22567 1.17439 0.81404 0.75161 0.55806 0.92387 0.78596 0.90193 0.11306 0.23944 0.13753 1.17440 0.81405 0.75153 0.55145 0.91429 0.78625 0.90961 0.06726 0.24778 0.21448 1.17442 0.81414 0.75554 0.52321 0.91291 0.77603 0.91334 -0.00705 0.22271 0.14698 1.17442 0.81415 0.75544 0.51839 0.91981 0.77837 0.90404 0.06480 0.23080 0.06684 1.17442 0.81418 0.75448 0.53365 0.93174 0.77964 0.89161 0.13729 0.21078 0.01638 1.17453 0.81444 0.79506 0.13282 0.80855 0.83068 0.83742 0.11655 0.14005 0.07064 0.51676 0.30291 0.51331 0.26838 0.51035 0.24189 0.50977 0.26027 0.51300 0.28828 0.51407 0.29477 0.51242 0.25086 0.51449 0.30487 0.51475 0.26585 0.51121 0.27299 0.51020 0.26922 0.51070 0.28050 0.49528 0.20272 0.51490 0.23945 0.51692 0.25516 0.51617 0.25927 0.51649 0.26186 0.51611 0.25752 0.48671 0.16593 0.49259 0.19661</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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.192577 -0.215692 -0.450728 -0.644595 -0.153799 -0.449252 -0.406541 -0.562759 -0.362645 0.229273 0.504707 -0.694703 -0.399884 -0.431096 -0.232244 -0.227062 -0.244169 0.279270 0.180322 0.218317 0.247766 0.229962 0.198718 0.191160 0.236721 0.180639 0.219398 0.215800 0.220576 0.208799 0.302002 0.245645 0.227928 0.224556 0.221647 0.226377 0.347356 0.310804</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.28099696e-01 8.51197590e-01 2.40504142e+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">-2.3590 2.1635 6.1130</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9003</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.4976 -112.9773 -105.3060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5849 -18.5219 -7.6543</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0961 -10.3837 -2.7124 3.5849 -18.5219 -7.6543</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.0435 -7.6368 1.7721 -27.3668 -37.0126 46.2904 8.2530 -5.0627 21.8068 49.0112</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5905.0452 -2203.4455 -567.1047 347.0001 -186.5824 143.2149 -73.5014 10.6736 10.2028 -1404.3618 -1099.4183 -470.1881 -78.0141 -78.3143 31.0871</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">-804.4259627</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.08E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.217E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.7366064,-7.7200396,-2.0165668,2.6653034,-13.7706122,-5.6907823</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9280997 0.8511976 2.4050414</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="-1.67721276"
                        y3="-0.43362005"
                        z3="-1.54427109">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007181 0.000024041 0.000023944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000020326 0.000024016 -0.000000519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000031773 -0.000066903 0.000020528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001906 0.000046468 -0.000013074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000130269 0.000007994 -0.000005359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000121769 0.000055505 0.000010670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006244 -0.000023251 -0.000006144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035695 -0.000070205 -0.000010226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000030993 0.000024404 -0.000057467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000061628 -0.000093009 -0.000039347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000023199 -0.000031670 -0.000047644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004973 -0.000022708 0.000033961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000096189 -0.000037871 0.000018611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000037982 0.000024116 0.000053489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031135 -0.000002511 -0.000013490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000046447 0.000011296 0.000007330</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000084502 0.000011368 0.000003901</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005187 0.000001801 -0.000012014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012481 -0.000002296 -0.000006663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008257 0.000013873 0.000015771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002363 -0.000008160 0.000008421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003019 0.000000452 0.000006097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005206 -0.000000586 0.000034391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014515 0.000013237 0.000014722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007624 0.000002405 0.000005454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001200 0.000012461 -0.000011739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001742 0.000012032 0.000001915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000010010 0.000039071 -0.000031533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009712 0.000040930 0.000005648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010982 0.000001397 -0.000017485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000889 -0.000005506 -0.000009174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000009689 -0.000000262 -0.000004920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008576 -0.000004128 -0.000008833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000014415 0.000020236 0.000000688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000035980 -0.000027845 0.000030279</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.59480113"
                        y3="-3.12655955"
                        z3="-0.70331712"/>
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                        id="a3"
                        x3="-2.37983113"
                        y3="-1.13519752"
                        z3="0.59029196"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.86900871"
                        y3="-2.83124648"
                        z3="1.22738077"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.08250027"
                        y3="0.97347656"
                        z3="0.37380578"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.43834092"
                        y3="0.98490351"
                        z3="0.0557052"/>
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                        id="a7"
                        x3="-1.77176574"
                        y3="2.26854327"
                        z3="-0.13905442"/>
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                        id="a8"
                        x3="1.20885512"
                        y3="-0.2255648"
                        z3="0.65018046"/>
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                        id="a9"
                        x3="-3.26021633"
                        y3="2.39083358"
                        z3="0.25824386"/>
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                        z3="-0.30266433"/>
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                        x3="2.69227066"
                        y3="-0.17739904"
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                        x3="4.51988558"
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                        z3="-1.30436177"/>
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                        x3="5.01301252"
                        y3="0.39695638"
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                        z3="0.25499509"/>
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                        z3="1.75004304"/>
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                        y3="-1.16005294"
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                        id="a26"
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                        z3="-0.16488102"/>
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                        x3="-4.95540638"
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                        z3="0.06066359"/>
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                        id="a29"
                        x3="-3.83521093"
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                        z3="-1.33100798"/>
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                        id="a30"
                        x3="-3.36285824"
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                        z3="0.1967132"/>
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                        id="a31"
                        x3="-2.41264579"
                        y3="-0.84110996"
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                        id="a32"
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                        y3="-0.98444508"
                        z3="-1.69379582"/>
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                        id="a33"
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                        y3="0.63377579"
                        z3="2.23859656"/>
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                        id="a34"
                        x3="4.85667113"
                        y3="-0.84208059"
                        z3="-2.29411904"/>
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                        id="a35"
                        x3="5.73297308"
                        y3="0.77734357"
                        z3="1.64322526"/>
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                        id="a36"
                        x3="6.51977178"
                        y3="0.04227511"
                        z3="-0.6283236"/>
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                        id="a37"
                        x3="-4.2591483"
                        y3="-3.76476105"
                        z3="1.1124134"/>
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                        id="a38"
                        x3="-4.31244061"
                        y3="-2.1921413"
                        z3="1.88488399"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20N2O2/c1-2-6-12(13(17)16-14(15)18)10-9-11-7-4-3-5-8-11/h3-5,7-8,12,16H,2,6,9-10,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,17,15,16,7,13,14,8,6,11,5,10,18,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s8;s9;s11;s11;s13;s14;s15s16;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s3;s13;s14;s15;s16;s17;s4;s4;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226233</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        y3="-0.43362"
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                        id="a2"
                        x3="-2.5948"
                        y3="-3.12656"
                        z3="-0.70332"/>
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                        id="a3"
                        x3="-2.37983"
                        y3="-1.1352"
                        z3="0.59029"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.86901"
                        y3="-2.83125"
                        z3="1.22738"/>
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                        id="a5"
                        x3="-1.0825"
                        y3="0.97348"
                        z3="0.37381"/>
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                        id="a6"
                        x3="0.43834"
                        y3="0.9849"
                        z3="0.05571"/>
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                        id="a7"
                        x3="-1.77177"
                        y3="2.26854"
                        z3="-0.13905"/>
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                        id="a8"
                        x3="1.20886"
                        y3="-0.22557"
                        z3="0.65018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.26022"
                        y3="2.39083"
                        z3="0.25824"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.72562"
                        y3="-0.25484"
                        z3="-0.30266"/>
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                        id="a11"
                        x3="2.69227"
                        y3="-0.1774"
                        z3="0.31244"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.89134"
                        y3="3.71284"
                        z3="-0.2294"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.15095"
                        y3="-0.59175"
                        z3="-0.96575"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.64159"
                        y3="0.31565"
                        z3="1.24365"/>
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                        id="a15"
                        x3="4.51989"
                        y3="-0.51311"
                        z3="-1.30436"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.01301"
                        y3="0.39696"
                        z3="0.9093"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.45699"
                        y3="-0.01664"
                        z3="-0.36763"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.93238"
                        y3="-2.4225"
                        z3="0.27627"/>
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                        id="a19"
                        x3="-1.21444"
                        y3="0.91192"
                        z3="1.4767"/>
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                        id="a20"
                        x3="0.87814"
                        y3="1.92477"
                        z3="0.44279"/>
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                        id="a21"
                        x3="0.56241"
                        y3="0.9943"
                        z3="-1.04361"/>
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                        id="a22"
                        x3="-1.6791"
                        y3="2.29479"
                        z3="-1.24242"/>
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                        id="a23"
                        x3="-1.21314"
                        y3="3.14147"
                        z3="0.2550"/>
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                        id="a24"
                        x3="1.07139"
                        y3="-0.23764"
                        z3="1.75004"/>
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                        id="a25"
                        x3="0.7650"
                        y3="-1.16005"
                        z3="0.2549"/>
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                        id="a26"
                        x3="-3.35413"
                        y3="2.32156"
                        z3="1.3627"/>
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                        id="a27"
                        x3="-3.82768"
                        y3="1.53786"
                        z3="-0.16488"/>
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                        id="a28"
                        x3="-4.95541"
                        y3="3.78573"
                        z3="0.06066"/>
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                        id="a29"
                        x3="-3.83521"
                        y3="3.79102"
                        z3="-1.33101"/>
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                        id="a30"
                        x3="-3.36286"
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                        z3="0.19671"/>
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                        id="a31"
                        x3="-2.41265"
                        y3="-0.84111"
                        z3="1.56951"/>
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                        id="a32"
                        x3="2.42983"
                        y3="-0.98445"
                        z3="-1.6938"/>
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                        id="a33"
                        x3="3.30449"
                        y3="0.63378"
                        z3="2.2386"/>
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                        id="a34"
                        x3="4.85667"
                        y3="-0.84208"
                        z3="-2.29412"/>
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                        id="a35"
                        x3="5.73297"
                        y3="0.77734"
                        z3="1.64323"/>
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                        id="a36"
                        x3="6.51977"
                        y3="0.04228"
                        z3="-0.62832"/>
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                        id="a37"
                        x3="-4.25915"
                        y3="-3.76476"
                        z3="1.11241"/>
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                        id="a38"
                        x3="-4.31244"
                        y3="-2.19214"
                        z3="1.88488"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C14H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</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/C14H20N2O2/c1-2-6-12(13(17)16-14(15)18)10-9-11-7-4-3-5-8-11/h3-5,7-8,12,16H,2,6,9-10,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,17,15,16,7,13,14,8,6,11,5,10,18,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s8;s9;s11;s11;s13;s14;s15s16;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s3;s13;s14;s15;s16;s17;s4;s4;/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-23528.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=000226233-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">000226233</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000134 0.000035 0.104185 0.026095</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">-2.591717e-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">1254.4978773609</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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="-1.677213"
                                 y3="-0.43362"
                                 z3="-1.544271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.594801"
                                 y3="-3.12656"
                                 z3="-0.703317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.379831"
                                 y3="-1.135198"
                                 z3="0.590292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.869009"
                                 y3="-2.831246"
                                 z3="1.227381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.0825"
                                 y3="0.973477"
                                 z3="0.373806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.438341"
                                 y3="0.984904"
                                 z3="0.055705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.771766"
                                 y3="2.268543"
                                 z3="-0.139054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.208855"
                                 y3="-0.225565"
                                 z3="0.65018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.260216"
                                 y3="2.390834"
                                 z3="0.258244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.725618"
                                 y3="-0.254843"
                                 z3="-0.302664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.692271"
                                 y3="-0.177399"
                                 z3="0.312437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.891341"
                                 y3="3.712838"
                                 z3="-0.229398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.150954"
                                 y3="-0.591752"
                                 z3="-0.965745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.641587"
                                 y3="0.315645"
                                 z3="1.243651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.519886"
                                 y3="-0.513105"
                                 z3="-1.304362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.013013"
                                 y3="0.396956"
                                 z3="0.909298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.456989"
                                 y3="-0.016639"
                                 z3="-0.367634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.932382"
                                 y3="-2.422504"
                                 z3="0.276271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.214435"
                                 y3="0.911924"
                                 z3="1.476702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.878139"
                                 y3="1.924771"
                                 z3="0.442794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.562406"
                                 y3="0.994299"
                                 z3="-1.043611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.679095"
                                 y3="2.294786"
                                 z3="-1.242424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.213139"
                                 y3="3.141471"
                                 z3="0.254995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.071391"
                                 y3="-0.237637"
                                 z3="1.750043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.765001"
                                 y3="-1.160053"
                                 z3="0.254902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.354126"
                                 y3="2.321561"
                                 z3="1.362699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.82768"
                                 y3="1.537857"
                                 z3="-0.164881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.955406"
                                 y3="3.785726"
                                 z3="0.060664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.835211"
                                 y3="3.791022"
                                 z3="-1.331008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.362858"
                                 y3="4.586449"
                                 z3="0.196713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.412646"
                                 y3="-0.84111"
                                 z3="1.569513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.429826"
                                 y3="-0.984445"
                                 z3="-1.693796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.304489"
                                 y3="0.633776"
                                 z3="2.238597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.856671"
                                 y3="-0.842081"
                                 z3="-2.294119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.732973"
                                 y3="0.777344"
                                 z3="1.643225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.519772"
                                 y3="0.042275"
                                 z3="-0.628324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.259148"
                                 y3="-3.764761"
                                 z3="1.112413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.312441"
                                 y3="-2.192141"
                                 z3="1.884884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O2/c1-2-6-12(13(17)16-14(15)18)10-9-11-7-4-3-5-8-11/h3-5,7-8,12,16H,2,6,9-10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,17,15,16,7,13,14,8,6,11,5,10,18,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s8;s9;s11;s11;s13;s14;s15s16;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s3;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.966664 0.000000 2.354197 2.384357 0.000000 4.270203 2.332040 2.345232 0.000000 2.452065 4.500839 2.485245 4.792613 0.000000 3.007940 5.165288 3.566891 5.872741 1.553794 0.000000 3.047172 5.486612 3.533715 5.680970 1.554126 2.563247 0.000000 3.631569 4.971471 3.702659 5.736500 2.600844 1.553167 3.965800 0.000000 3.705739 5.639948 3.649416 5.346024 2.600904 3.961942 1.545407 5.193434 0.000000 1.255345 3.027005 1.414351 3.684157 1.542719 2.519547 2.529106 3.085434 3.109536 0.000000 4.754514 6.138602 5.169217 7.136555 3.946793 2.548933 5.110196 1.522141 6.483121 4.461176 0.000000 4.881021 6.977319 5.143929 6.704308 3.969577 5.125335 2.566466 6.503589 1.543959 4.520865 7.666256 0.000000 4.865274 6.285525 5.771150 7.687979 4.708128 3.299617 5.753075 2.552852 7.176146 4.932964 1.419798 8.286472 0.000000 6.051739 7.384578 6.228106 8.143233 4.848337 3.481366 5.918621 2.561894 7.274086 5.614574 1.418257 8.393795 2.438344 0.000000 6.202250 7.603300 7.182117 9.064053 6.034310 4.555527 6.977134 3.855624 8.450123 6.330594 2.463111 9.474327 1.412382 2.819682 0.000000 7.174189 8.537829 7.556679 9.455833 6.146089 4.690621 7.115835 3.863456 8.534972 6.877706 2.464137 9.569703 2.821452 1.413935 2.443701 0.000000 7.242595 8.638033 7.973992 9.871187 6.655447 5.135088 7.584801 4.373355 9.065170 7.186849 2.851667 10.065753 2.450773 2.449967 1.414956 1.413765 0.000000 2.974135 1.252696 1.435646 1.396048 3.868367 4.798005 4.850304 4.702786 4.824523 2.547587 6.056280 6.230387 6.473116 7.186818 7.853694 8.454548 8.751248 0.000000 3.339301 4.792415 2.516859 4.595677 1.112464 2.180878 2.182132 2.801670 2.803040 2.188332 4.219537 4.233406 5.223333 4.898042 6.530502 6.274412 6.983674 3.938374 0.000000 4.005029 6.236251 4.472084 6.765404 2.180327 1.107524 2.734725 2.185481 4.168604 3.476489 2.779782 5.137798 3.671860 3.296559 4.717851 4.432722 5.039021 5.783304 2.544345 0.000000 2.702870 5.202426 3.982607 6.279302 2.171456 1.106335 2.808964 2.185153 4.272888 2.710058 2.783535 5.281028 3.036808 3.895317 4.242865 4.896792 5.043400 5.062625 3.084790 1.781815 0.000000 2.745053 5.524504 3.951540 6.096873 2.171171 2.807929 1.107566 4.274854 2.182011 2.717705 5.257198 2.816225 5.633651 6.197356 6.805546 7.281207 7.551929 5.111750 3.085752 3.084853 2.599061 0.000000 4.029144 6.489651 4.445615 6.608519 2.175174 2.723579 1.108757 4.166432 2.180365 3.479737 5.125468 2.780982 5.871326 5.703604 6.975320 6.835601 7.406209 5.823579 2.542332 2.426741 3.073969 1.782205 0.000000 4.294850 5.273122 3.749876 5.604243 2.828440 2.183149 4.234757 1.108486 5.281775 3.469461 2.167393 6.644784 3.438820 2.677398 4.614910 4.079944 4.875127 4.793313 2.573170 2.534217 3.095357 4.788862 4.344263 0.000000 3.119157 4.009190 3.162763 5.021220 2.824774 2.178813 4.283183 1.107483 5.367605 2.708038 2.164091 6.757302 2.739656 3.380837 4.116917 4.571446 4.869261 3.907030 3.115133 3.092611 2.523572 4.489043 4.734569 1.783304 0.000000 4.342066 5.875970 3.673560 5.180235 2.820554 4.228202 2.182186 5.274119 1.110603 3.473230 6.626218 2.181519 7.498340 7.278590 8.783428 8.597598 9.278846 4.885115 2.564830 4.349222 4.784472 3.097275 2.546190 5.126864 5.506002 0.000000 3.227065 4.854554 3.132375 4.585756 2.853896 4.307360 2.182052 5.398210 1.108431 2.766120 6.758676 2.176869 7.340160 7.698553 8.671028 8.978495 9.416084 4.084193 3.148910 4.760641 4.510042 2.520011 3.095755 5.551595 5.343001 1.780996 0.000000 5.579000 7.344101 5.579389 6.806306 4.796478 6.077593 3.532322 7.378082 2.204185 5.185531 8.617233 1.105298 9.269784 9.346080 10.494017 10.562827 11.093214 6.533087 4.925319 6.135098 6.281539 3.828205 3.802288 7.440681 7.564490 2.530449 2.524985 0.000000 4.748688 7.055888 5.484266 7.099361 4.292129 5.297218 2.827809 6.745419 2.194736 4.677275 7.813917 1.105806 8.255218 8.637686 9.398610 9.738055 10.088179 6.481231 4.800095 5.370748 5.219511 2.625910 3.132504 7.056749 6.941916 3.105932 2.537058 1.786509 0.000000 5.574362 7.803235 5.818805 7.506042 4.276092 5.238332 2.831431 6.652945 2.198874 5.134982 7.705338 1.106373 8.402072 8.270314 9.507698 9.392276 9.964768 7.022611 4.444798 5.013097 5.463483 3.187145 2.590878 6.734033 7.075655 2.547414 3.104951 1.787701 1.785988 0.000000 3.225300 3.228346 1.022956 2.489717 2.547887 3.708648 3.605533 3.786732 3.589326 2.078645 5.299144 5.114789 6.119098 6.172358 7.511774 7.557056 8.146376 2.107939 2.125430 4.443969 4.364410 4.275387 4.362078 3.540520 3.453602 3.306304 3.266486 5.490889 5.647421 5.678546 0.000000 4.146509 5.551268 5.326592 7.184655 4.521600 3.302287 5.536473 2.749708 6.897793 4.442441 2.178341 8.010373 1.097402 3.433248 2.177653 3.918829 3.443700 5.890879 5.189307 3.928904 2.797396 5.276393 5.838849 3.776651 2.569028 7.329798 6.917801 8.965172 7.885898 8.256154 5.841170 0.000000 6.345611 7.589243 6.177190 8.030443 4.778966 3.619822 5.839011 2.766445 7.078446 5.705228 2.177822 8.206802 3.434137 1.097616 3.917280 2.177653 3.442199 7.217349 4.591135 3.283101 4.292072 6.301791 5.534634 2.446379 3.688071 6.924808 7.580363 9.105166 8.584032 8.015387 5.942104 4.341358 0.000000 6.589443 7.954491 7.795685 9.617444 6.759277 5.327400 7.632592 4.728166 9.102206 6.901976 3.452617 10.076610 2.176399 3.915683 1.096024 3.438246 2.180156 8.353083 7.358937 5.565508 4.834953 7.325451 7.694755 5.572158 4.831188 9.528806 9.252876 11.101282 9.896567 10.160405 8.232291 2.504043 5.013276 0.000000 8.157047 9.492025 8.401433 10.266105 6.935457 5.531404 7.856290 4.739157 9.241156 7.777048 3.453752 10.234806 3.917649 2.178697 3.438765 1.096215 2.179479 9.337878 6.950706 5.130988 5.831031 8.097429 7.467580 4.771996 5.510145 9.221641 9.759801 11.215895 10.463196 9.966736 8.305175 5.015016 2.504519 4.346622 0.000000 8.261719 9.650004 9.059492 10.937437 7.724373 6.191950 8.599143 5.469200 10.097024 8.257166 3.947537 11.046422 3.444529 3.444266 2.182892 2.181835 1.095873 9.810028 8.062592 6.043104 6.047233 8.524808 8.377540 5.951457 5.945004 10.327303 10.465243 12.089989 11.035060 10.908555 9.241155 4.349373 4.348236 2.514530 2.513825 0.000000 4.982054 2.544450 3.273995 1.018271 5.752176 6.763309 6.644847 6.529826 6.294348 4.554200 7.863292 7.605934 8.324442 8.893174 9.668790 10.165339 10.518663 2.064242 5.592349 7.694861 7.109464 6.994286 7.596669 6.423537 5.723801 6.158330 5.471325 7.655116 7.952351 8.448938 3.488015 7.768355 8.821792 10.160939 10.988856 11.563252 0.000000 4.668611 3.243796 2.555010 1.018527 4.768334 6.000787 5.518066 5.989710 4.975620 3.902582 7.456391 6.286198 8.147981 8.364612 9.539416 9.727244 10.259065 2.131963 4.404483 6.780170 6.518713 6.070180 6.380410 5.729216 5.431617 4.643765 4.283622 6.282999 6.809402 7.049887 2.352438 7.728107 8.131946 10.166580 10.477909 11.342207 1.752908 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20N2O2</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="1.509766"
                                 y3="-0.422599"
                                 z3="1.624552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.43719"
                                 y3="-3.131928"
                                 z3="0.849622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.257438"
                                 y3="-1.162067"
                                 z3="-0.481728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.754971"
                                 y3="-2.872831"
                                 z3="-1.056875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.962384"
                                 y3="0.953626"
                                 z3="-0.329675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.565112"
                                 y3="0.974726"
                                 z3="-0.045798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.644222"
                                 y3="2.2552"
                                 z3="0.176597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.326091"
                                 y3="-0.24341"
                                 z3="-0.636885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.141526"
                                 y3="2.366555"
                                 z3="-0.189415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.586351"
                                 y3="-0.264926"
                                 z3="0.381505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.816491"
                                 y3="-0.185352"
                                 z3="-0.333157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.765886"
                                 y3="3.694803"
                                 z3="0.2899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.30482"
                                 y3="-0.576786"
                                 z3="0.941261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.743271"
                                 y3="0.294604"
                                 z3="-1.293456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.680686"
                                 y3="-0.488561"
                                 z3="1.247904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.121527"
                                 y3="0.385428"
                                 z3="-0.991176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.595122"
                                 y3="-0.005312"
                                 z3="0.282308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.798735"
                                 y3="-2.445454"
                                 z3="-0.133885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.118622"
                                 y3="0.873107"
                                 z3="-1.428166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.993173"
                                 y3="1.909173"
                                 z3="-0.45833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.713569"
                                 y3="1.003012"
                                 z3="1.050166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.527115"
                                 y3="2.300312"
                                 z3="1.27703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.097302"
                                 y3="3.122937"
                                 z3="-0.244418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.164234"
                                 y3="-0.27442"
                                 z3="-1.733052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.89414"
                                 y3="-1.172352"
                                 z3="-0.216167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.259759"
                                 y3="2.278398"
                                 z3="-1.290182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.696698"
                                 y3="1.519232"
                                 z3="0.260526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.836368"
                                 y3="3.759773"
                                 z3="0.02245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.685516"
                                 y3="3.791714"
                                 z3="1.388516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.249818"
                                 y3="4.562596"
                                 z3="-0.162504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.312971"
                                 y3="-0.884631"
                                 z3="-1.464776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.601329"
                                 y3="-0.959185"
                                 z3="1.691703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.383105"
                                 y3="0.594952"
                                 z3="-2.285843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.040458"
                                 y3="-0.799841"
                                 z3="2.235293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.823759"
                                 y3="0.755421"
                                 z3="-1.747259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.663247"
                                 y3="0.061001"
                                 z3="0.518212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.139459"
                                 y3="-3.805376"
                                 z3="-0.917571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.214967"
                                 y3="-2.246166"
                                 z3="-1.714972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O2/c1-2-6-12(13(17)16-14(15)18)10-9-11-7-4-3-5-8-11/h3-5,7-8,12,16H,2,6,9-10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,17,15,16,7,13,14,8,6,11,5,10,18,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s8;s9;s11;s11;s13;s14;s15s16;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s3;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5195841 0.1903692 0.1546970</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= 11026 NPrTT= 55716 LenC2= 9556 LenP2D= 30270.</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= 220 RedAO= T EigKep= 1.12D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 213 213 213 213 213 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">-803.944579520300</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.606720044465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.337859475835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.225059345624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.618339301158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.370364098023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145304752400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.401512247715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031148149692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425010319197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023498071482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425688808456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000678489259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425803969727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115161271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425813924529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009954801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425937718420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123793891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425935732067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001986353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425938118233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002386166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425938149520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425938176904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425938180881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425938180993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425938181019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.425938181019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-804.425938181</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">8.003420511938e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.383248774247e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.523982907511e+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=301063859.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166834 IEndB=      166834 NGot=   939524096 MDV=   643857058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857058 LenY=   643808217</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=  24310 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= 939523492 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=300908189.</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= 24310 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= 1.03D-14 1.00D-09 XBig12= 2.62D+02 8.76D+00.</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= 1.03D-14 1.00D-09 XBig12= 7.37D+01 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.26D-01 6.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 6.34D-05 7.30D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.35D-08 1.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.84D-13 1.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.38D-16 2.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 523 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 169.12 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">207.273 -9.420 147.004 -12.573 -11.262 153.069</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">309.883 -25.846 222.514 -33.391 -43.042 333.893</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">PT2619.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-12T06:22:55.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.74563 -18.74404 -14.05067 -14.03481 -10.04623 -10.01306 -9.92199 -9.90965 -9.90157 -9.90035 -9.89988 -9.89987 -9.89960 -9.89941 -9.89912 -9.89875 -9.89683 -9.88606 -0.97814 -0.95251 -0.86676 -0.82887 -0.77293 -0.74737 -0.71023 -0.68315 -0.66752 -0.63914 -0.62142 -0.58338 -0.54628 -0.53974 -0.53231 -0.53008 -0.51497 -0.51281 -0.47549 -0.45605 -0.45316 -0.41960 -0.40903 -0.40214 -0.39515 -0.38783 -0.38235 -0.37123 -0.36657 -0.36325 -0.35475 -0.35131 -0.34898 -0.33150 -0.32499 -0.31672 -0.31042 -0.30282 -0.29637 -0.29443 -0.28864 -0.28596 -0.27638 -0.24698 -0.24444 -0.22861 -0.21991 -0.21178 -0.20209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05769 -0.03233 -0.03015 0.00355 0.02198 0.06170 0.08348 0.08670 0.09217 0.09480 0.10066 0.10500 0.10808 0.12357 0.13094 0.13325 0.14143 0.14246 0.14569 0.14858 0.15398 0.16110 0.16436 0.16611 0.17072 0.17675 0.17981 0.18728 0.19557 0.20791 0.21090 0.21730 0.22604 0.23132 0.24197 0.24546 0.25566 0.25692 0.26465 0.27103 0.27549 0.28325 0.29380 0.29617 0.30200 0.30570 0.31794 0.32233 0.32976 0.33432 0.33770 0.35015 0.35330 0.35800 0.36850 0.37278 0.38627 0.38858 0.39112 0.40367 0.40792 0.41066 0.41935 0.43251 0.44133 0.44574 0.44915 0.45918 0.46234 0.46668 0.48585 0.48837 0.50352 0.50904 0.52013 0.52048 0.53569 0.54768 0.55806 0.57882 0.58808 0.59832 0.61862 0.63368 0.65269 0.66080 0.67301 0.69571 0.70219 0.73750 0.74435 0.75896 0.76267 0.78266 0.81259 0.81546 0.83637 0.84586 0.86466 0.88504 0.90291 0.91897 0.92385 0.92799 0.94221 0.96195 0.97866 0.99206 1.00298 1.03743 1.04573 1.05319 1.06302 1.07180 1.08126 1.09038 1.09796 1.11314 1.14078 1.14334 1.16746 1.19091 1.20809 1.22384 1.23091 1.25009 1.29235 1.32119 1.33357 1.39322 1.45294 1.48362 1.53692 1.64868 1.74980 22.33062 22.36572 22.44241 22.53594 22.54719 22.55986 22.59796 22.62932 22.65211 22.66609 22.68112 22.68990 22.69687 22.78292 31.41862 31.46993 41.53089 41.56900</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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.192581 -0.215721 -0.450761 -0.644578 -0.153817 -0.449260 -0.406528 -0.562775 -0.362639 0.229283 0.504703 -0.694701 -0.399815 -0.431110 -0.232258 -0.227053 -0.244168 0.279323 0.180326 0.218320 0.247775 0.229959 0.198716 0.191159 0.236721 0.180636 0.219394 0.215800 0.220576 0.208798 0.301999 0.245632 0.227925 0.224559 0.221637 0.226375 0.347351 0.310797</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.192581 -0.215721 -0.148762 0.013570 0.026509 0.016835 0.022146 -0.134895 0.037391 0.229283 0.504703 -0.049527 -0.154183 -0.203184 -0.007699 -0.005416 -0.017793 0.279323</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.84060924e-01 8.07911883e-01 -2.39773886e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.07272541e+02 -9.41969164e+00 1.47003502e+02 -1.25728974e+01 -1.12622996e+01 1.53069325e+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">-10.7163 -5.7551 -3.5490 0.0006 0.0007 0.0008 16.5336 18.3019 25.9749</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">16.4839 17.8903 25.9577 34.7496 45.8404 62.3210 76.7704 81.1612 110.3244 126.9301 154.9151 185.2025 223.9295 230.6402 258.3747 280.2462 297.4941 334.5344 383.0098 402.8372 413.8028 429.4366 444.1072 509.6758 553.5496 560.0117 586.2461 604.6302 617.4495 657.0318 698.9087 705.8528 728.1888 754.1136 759.7301 788.4925 811.3447 853.8623 870.3161 887.1409 893.3728 907.5129 922.3406 975.4131 989.6485 992.5024 993.8381 1011.2354 1025.8753 1028.3095 1051.7782 1054.6518 1073.2399 1086.3367 1108.7127 1118.0169 1138.2944 1164.8516 1171.5327 1186.6492 1217.4641 1221.8294 1242.7941 1273.8197 1282.6540 1286.8479 1295.4899 1298.7712 1327.5440 1334.2574 1346.1185 1360.2724 1382.7787 1390.7978 1426.6173 1440.7057 1453.6447 1462.5728 1472.3775 1476.5477 1477.6904 1483.4659 1485.8272 1592.8843 1605.8594 1614.5271 1642.8047 1696.7905 2942.9801 2957.7148 2972.8625 2974.9313 2977.1423 2990.5856 3007.7815 3024.5811 3043.6176 3059.7290 3071.9567 3075.4776 3110.9804 3117.3032 3130.6154 3142.6439 3161.3034 3522.2848 3530.1369 3682.8198</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">5.5066 4.0821 4.4172 5.5152 3.8780 3.1178 4.5708 1.6295 4.3371 3.8033 4.6981 2.6508 1.2543 3.1654 3.1400 4.3515 3.7342 2.5286 2.1551 2.8147 2.6534 2.2610 2.8312 3.2335 1.1840 3.3027 4.1213 1.1755 6.3564 2.5038 3.8104 1.8219 2.5596 1.5427 2.0317 1.4262 3.5543 1.2471 1.7299 2.3245 2.7608 2.1653 1.7668 1.3875 5.9924 1.4358 1.4735 3.4018 2.5001 2.7038 1.7604 1.9796 2.4348 1.8623 1.8867 2.0057 1.8803 1.6024 1.0591 1.1182 2.3822 1.3750 1.2321 1.2530 1.6129 1.3895 1.5806 1.3298 1.2675 1.4560 1.5243 1.4779 7.7082 1.2103 2.1349 2.1773 1.0802 1.0860 1.0633 1.0450 1.1127 2.2732 1.0760 6.0406 1.2065 6.1698 4.9097 6.9600 1.0825 1.0608 1.0592 1.0397 1.0572 1.0605 1.0972 1.1003 1.1036 1.1037 1.1004 1.0998 1.0872 1.0869 1.0909 1.0958 1.1015 1.0685 1.0533 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0009 0.0008 0.0018 0.0039 0.0048 0.0071 0.0159 0.0063 0.0311 0.0361 0.0664 0.0536 0.0371 0.0992 0.1235 0.2014 0.1947 0.1667 0.1863 0.2691 0.2677 0.2457 0.3290 0.4949 0.2138 0.6103 0.8345 0.2532 1.4278 0.6368 1.0966 0.5348 0.7997 0.5169 0.6909 0.5224 1.3785 0.5357 0.7720 1.0778 1.2982 1.0507 0.8856 0.7778 3.4579 0.8333 0.8575 2.0495 1.5502 1.6845 1.1474 1.2973 1.6524 1.2949 1.3664 1.4771 1.4355 1.2811 0.8564 0.9278 2.0803 1.2094 1.1212 1.1979 1.5634 1.3557 1.5629 1.3216 1.3161 1.5271 1.6274 1.6112 8.6838 1.3793 2.5600 2.6626 1.3448 1.3687 1.3581 1.3424 1.4315 2.9475 1.3996 9.0303 1.8332 9.4757 7.8069 11.8063 5.5240 5.4678 5.5153 5.4216 5.5211 5.5880 5.8484 5.9306 6.0231 6.0880 6.1184 6.1289 6.1997 6.2227 6.2993 6.3764 6.4856 7.8103 7.7336 8.8228</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">7.0530 0.5354 4.6530 8.3192 0.3203 0.2784 3.1599 0.2351 1.4113 0.8616 2.0734 0.5119 0.1382 1.5075 0.0776 4.3626 1.3657 0.8006 21.1774 0.0333 16.7408 40.7756 26.7117 5.6619 224.7883 23.3498 10.4108 78.1807 0.1564 5.8179 5.3390 62.3894 27.4648 6.6744 46.8861 12.2853 2.9160 0.0718 3.0275 7.4017 3.1820 11.7395 4.7250 0.0185 0.0290 0.6942 0.8110 1.7428 0.7571 13.9931 5.0296 15.1858 4.0551 9.8586 13.1624 10.0739 123.0735 79.9301 2.0574 0.3037 0.2947 5.5478 4.8506 2.0479 66.4824 58.3749 42.6974 0.5317 0.6628 1.7832 4.4480 6.6951 0.1452 11.8853 687.9768 6.9566 0.1632 2.2073 4.4842 11.4271 14.1446 17.6534 18.7527 1.6192 63.8313 10.3857 22.5077 351.3574 24.1809 38.8641 29.0279 24.0275 36.9852 50.2102 10.3446 8.8239 10.2114 27.6705 67.9432 49.7580 10.6795 4.7502 11.7659 43.4400 26.3080 10.7268 41.3450 32.6499</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">-0.20 -0.13 -0.04 0.10 -0.03 -0.07 0.09 0.02 0.01 0.30 0.18 0.10 -0.04 -0.05 -0.02 -0.04 -0.01 -0.03 -0.01 -0.07 -0.02 -0.07 0.02 -0.04 0.00 -0.11 0.00 -0.07 -0.07 -0.02 -0.06 0.04 -0.01 0.02 -0.11 -0.01 -0.03 0.11 0.03 -0.09 -0.02 -0.01 -0.02 0.12 0.06 -0.08 0.00 0.02 -0.05 0.07 0.06 0.16 0.05 0.01 -0.03 -0.06 -0.02 -0.01 0.01 -0.02 -0.04 -0.02 -0.03 -0.02 -0.06 -0.02 0.02 -0.06 -0.04 -0.09 0.03 -0.05 -0.08 0.00 -0.07 0.02 -0.13 0.00 -0.02 -0.11 0.02 0.03 -0.14 0.01 0.01 -0.09 -0.01 0.05 -0.11 -0.03 0.18 0.08 0.03 -0.01 0.15 0.03 -0.12 -0.07 -0.04 0.01 0.18 0.09 -0.10 -0.04 0.02 -0.04 0.09 0.08 0.36 0.20 0.09 0.32 0.25 0.18 -0.04 0.01 -0.03 -0.12 -0.01 -0.04 -0.02 0.01 -0.02 -0.06 -0.03 0.00 0.02 0.04 -0.03 0.02 0.05 -0.06 0.02 0.03 0.02 0.02 0.06 -0.07 0.04 0.01 0.07 -0.01 0.02 -0.02 0.03 0.02 -0.03 0.04 -0.01 0.13 0.10 0.17 0.05 -0.04 -0.19 -0.06 0.11 0.12 0.09 -0.04 -0.24 -0.02 0.04 -0.08 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               <property>
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                             dictRef="g:irspectrum">000226233</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9004</scalar>
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            </propertyList>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20N2O2)]</scalar>
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