<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000201027</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00473"
                        y3="-0.8485"
                        z3="-1.81787"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.19226"
                        y3="-0.8441"
                        z3="0.11745"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.83456"
                        y3="0.3945"
                        z3="0.47608"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.09664"
                        y3="0.23141"
                        z3="0.04726"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.28237"
                        y3="1.59342"
                        z3="-0.6480"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.35487"
                        y3="-0.64945"
                        z3="-0.05092"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.05975"
                        y3="-0.49049"
                        z3="-0.65115"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.54084"
                        y3="-0.1695"
                        z3="1.39341"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.38048"
                        y3="-1.38027"
                        z3="-0.60628"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.62602"
                        y3="0.91054"
                        z3="1.17738"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.45885"
                        y3="-0.29153"
                        z3="-0.7931"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.22439"
                        y3="2.51838"
                        z3="0.13292"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2738"
                        y3="-1.87402"
                        z3="0.86987"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.40814"
                        y3="3.85758"
                        z3="-0.5764"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.52419"
                        y3="-2.74246"
                        z3="0.75551"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.86276"
                        y3="0.40746"
                        z3="1.12929"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.66658"
                        y3="1.43455"
                        z3="-1.67719"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.29884"
                        y3="2.08676"
                        z3="-0.77708"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.49652"
                        y3="-0.97551"
                        z3="-1.10356"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.24885"
                        y3="-0.04543"
                        z3="0.19872"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.62919"
                        y3="0.27857"
                        z3="1.85292"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.90134"
                        y3="-0.9478"
                        z3="2.10304"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.77555"
                        y3="-2.24124"
                        z3="-0.02712"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.05477"
                        y3="-1.77676"
                        z3="-1.59879"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.93852"
                        y3="1.34409"
                        z3="2.15035"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.21387"
                        y3="1.75181"
                        z3="0.57614"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.09779"
                        y3="0.48102"
                        z3="-1.50955"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.37454"
                        y3="-0.72839"
                        z3="-1.24375"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.83182"
                        y3="2.68652"
                        z3="1.15453"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.20986"
                        y3="2.02685"
                        z3="0.2647"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.13589"
                        y3="-1.55336"
                        z3="1.92025"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.37773"
                        y3="-2.47638"
                        z3="0.61494"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.32722"
                        y3="-0.26685"
                        z3="1.08787"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.08615"
                        y3="4.51247"
                        z3="-0.01754"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.83159"
                        y3="3.72852"
                        z3="-1.5797"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.45736"
                        y3="4.39065"
                        z3="-0.6910"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.42949"
                        y3="-2.19035"
                        z3="1.03102"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.4595"
                        y3="-3.61786"
                        z3="1.41139"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.66423"
                        y3="-3.11165"
                        z3="-0.26786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C 12 H 24 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</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/C12H24N2O/c1-3-5-11(6-4-2)12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,5,6,10,11,8,9,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2;s2;s3s8;s3s9;s5;s6;s12;s13;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;/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-4184.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=000201027.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000201027</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 14 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 2 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 7 8 9 10 11 33 5 6 7 16 12 17 18 13 19 20 10 21 22 11 23 24 25 26 27 28 14 29 30 15 31 32 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2217 1.4136 1.4848 1.491 1.4895 1.4908 1.0268 1.5404 1.5391 1.5317 1.1209 1.5339 1.11 1.1079 1.5343 1.111 1.1074 1.5462 1.1149 1.1132 1.5437 1.1103 1.1173 1.1101 1.1131 1.1138 1.1101 1.5266 1.1073 1.1091 1.5267 1.1069 1.1094 1.0959 1.0966 1.096 1.0956 1.0958 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">7 7 8 10 10 11 5 5 5 6 6 7 4 4 4 12 12 17 4 4 4 13 13 19 1 1 2 2 2 2 10 10 21 2 2 2 11 11 23 3 3 3 8 8 25 3 3 3 9 9 27 5 5 5 14 14 29 6 6 6 15 15 31 12 12 12 34 34 35 13 13 13 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 9 9 11 33 33 6 7 16 7 16 16 12 17 18 17 18 18 13 19 20 19 20 20 2 4 4 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">122.7962 117.6769 113.167 110.8409 109.3838 109.3756 112.252 107.5741 108.7816 108.5651 108.7869 110.8941 112.175 109.4914 109.8323 110.2298 109.6341 105.2474 112.0443 109.4283 109.4761 109.9444 110.0414 105.7076 118.818 122.6549 118.3471 111.2263 110.1701 107.8283 110.5328 110.4956 106.4423 111.2114 108.0122 109.055 111.1897 110.2675 106.9724 113.1552 108.6367 107.9347 110.3605 110.091 106.4077 113.4247 108.0679 108.5905 109.9121 110.3511 106.2143 111.4923 110.0938 109.8119 109.7649 109.6969 105.824 111.4563 110.1748 109.763 109.7506 109.6001 105.9457 111.2094 111.6137 111.7673 107.3379 107.4204 107.25 111.7943 111.1778 111.4634 107.5095 107.3814 107.2824</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 33 33 33 10 10 10 33 33 33 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">1 4 1 4 10 21 22 10 21 22 11 23 24 11 23 24 8 25 26 8 25 26 9 27 28 9 27 28 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 1 2 1 2 1 2 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-162.7384 22.0061 -12.6901 172.0544 98.4741 -24.4501 -140.2285 -52.7801 -175.7043 68.5173 -100.4229 137.3078 21.3915 52.4157 -69.8536 174.2301 -52.8232 -175.7512 69.2575 67.8576 -55.0704 -170.0618 52.6007 -69.5237 175.6662 -68.085 169.7906 54.9806 -71.8204 50.8885 165.9898 168.8108 -68.4803 46.621 48.6221 171.3309 -73.5678 168.5543 -69.2337 46.1853 -72.6584 49.5537 164.9726 48.1148 170.3269 -74.2541 64.9155 -120.0223 -56.7796 118.2826 -176.2421 -1.1799 179.4378 -58.487 57.6434 57.1476 179.2228 -64.6468 -58.2596 63.8156 179.9459 179.6481 -58.2631 58.0335 57.7307 179.8196 -63.8838 -58.3053 63.7836 -179.9199 53.159 175.1268 -67.7078 175.8746 -62.1576 55.0078 -66.5654 55.4025 172.5679 -52.4191 68.674 -174.5105 67.9917 -170.9152 -54.0996 -173.5255 -52.4324 64.3831 -179.6839 -59.8434 60.2669 58.0513 177.8918 -61.9979 -57.8229 62.0175 -177.8721 60.101 -179.7396 -60.0919 -62.2325 57.9269 177.5746 -178.19 -58.0306 61.6171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">230</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 8886 LenP2D= 28817.</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= 198 RedAO= T EigKep= 2.05D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 14 out of a maximum of 230</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00074 0.00184 0.00295 0.00305 0.00366 0.00407 0.00414 0.00482 0.00560 0.00596 0.01077 0.01902 0.02237 0.02579 0.03344 0.03553 0.03565 0.03638 0.03782 0.03903 0.04278 0.04418 0.04516 0.04741 0.04752 0.04812 0.04861 0.05151 0.05278 0.05488 0.05493 0.05554 0.05576 0.05583 0.05731 0.05914 0.06079 0.07483 0.08275 0.08281 0.08396 0.08425 0.08634 0.09011 0.09061 0.09360 0.09388 0.09539 0.12030 0.12144 0.12165 0.12255 0.12397 0.12760 0.15873 0.15984 0.15997 0.16003 0.16010 0.16074 0.16392 0.16655 0.17152 0.18673 0.21564 0.21971 0.22541 0.22999 0.23378 0.24584 0.26674 0.27166 0.28151 0.28842 0.29000 0.29089 0.29654 0.29758 0.29880 0.30153 0.31075 0.31583 0.31722 0.31950 0.31978 0.32221 0.32273 0.32328 0.32548 0.32551 0.32569 0.32590 0.32631 0.32662 0.32777 0.32873 0.32898 0.32979 0.33202 0.33510 0.34036 0.34067 0.34129 0.34150 0.34167 0.34566 0.35526 0.39730 0.42404 0.42998 0.80744</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.91579192D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00207708 0.00000216 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000154 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.40899 2.64070 2.79319 2.80351 2.79553 2.80464 1.94686 2.95357 2.92722 2.91925 2.09698 2.92195 2.09464 2.09730 2.92098 2.09070 2.09397 2.94536 2.07979 2.10206 2.93121 2.10043 2.08355 2.08898 2.09360 2.09147 2.08802 2.91848 2.09771 2.09201 2.91723 2.09856 2.09204 2.08889 2.09025 2.09117 2.09184 2.08938 2.09000 2.21435 2.07918 1.98963 1.95013 1.95191 1.95071 1.96165 1.89868 1.88885 1.91629 1.88007 1.91793 1.99282 1.89133 1.91440 1.91615 1.89160 1.85247 1.98316 1.88915 1.90370 1.90399 1.90219 1.87892 2.10360 2.11008 2.06903 1.92246 1.92973 1.90515 1.91732 1.90513 1.88343 1.92411 1.90062 1.87186 1.91436 1.95374 1.89795 1.97960 1.90544 1.88583 1.91458 1.89413 1.88161 1.97350 1.88676 1.90237 1.89954 1.91914 1.88002 1.96011 1.90652 1.91944 1.91188 1.90730 1.85566 1.96225 1.91113 1.90127 1.91070 1.90935 1.86666 1.94510 1.93580 1.93942 1.88160 1.88185 1.87730 1.93939 1.94647 1.93238 1.88190 1.87943 1.88163 -3.10689 0.00178 0.02743 3.13610 2.19490 0.07249 -1.99679 -0.93974 -3.06214 1.15176 -2.18514 1.99703 -0.05395 0.95009 -1.15093 3.08128 -0.90576 -3.04643 1.19485 1.29587 -0.84481 -2.88671 0.91225 -1.19195 3.05237 -1.29003 2.88896 0.85009 -1.24718 0.89414 2.90925 2.91008 -1.23180 0.78332 0.82682 2.96814 -1.29993 2.95629 -1.20920 0.83040 -1.21102 0.90668 2.94629 0.87714 2.99484 -1.24874 1.62513 -1.48341 -0.52817 2.64647 -2.59304 0.58160 -3.12467 -0.99987 1.03046 1.03078 -3.12760 -1.09727 -0.98543 1.13937 -3.11348 -3.11661 -0.98864 1.04722 1.05719 -3.09802 -1.06217 -0.98989 1.13808 -3.10925 0.90938 3.04499 -1.18652 3.03914 -1.10843 0.94324 -1.18213 0.95348 3.00515 -0.92219 1.17472 -3.05294 1.17055 -3.01573 -0.96021 -3.00427 -0.90736 1.14817 3.13755 -1.04910 1.03824 1.01581 3.11234 -1.08350 -1.01068 1.08585 -3.10999 1.04084 3.14112 -1.04689 -1.08737 1.01291 3.10808 -3.12761 -1.02733 1.06784</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="220">2.40897 2.64090 2.79328 2.80356 2.79518 2.80424 1.94669 2.95364 2.92718 2.91923 2.09700 2.92200 2.09465 2.09727 2.92096 2.09068 2.09398 2.94543 2.07979 2.10204 2.93122 2.10039 2.08355 2.08899 2.09365 2.09149 2.08805 2.91839 2.09775 2.09204 2.91723 2.09855 2.09208 2.08891 2.09026 2.09119 2.09185 2.08941 2.09002 2.21435 2.07916 1.98965 1.95054 1.95247 1.95129 1.96145 1.89908 1.88885 1.91629 1.88007 1.91771 1.99264 1.89143 1.91459 1.91609 1.89169 1.85231 1.98321 1.88910 1.90363 1.90388 1.90239 1.87890 2.10364 2.11016 2.06891 1.92248 1.92978 1.90510 1.91733 1.90516 1.88336 1.92415 1.90058 1.87180 1.91437 1.95370 1.89805 1.97961 1.90554 1.88601 1.91453 1.89403 1.88146 1.97344 1.88697 1.90252 1.89946 1.91909 1.87985 1.96032 1.90647 1.91929 1.91188 1.90737 1.85556 1.96233 1.91119 1.90121 1.91068 1.90932 1.86662 1.94511 1.93594 1.93940 1.88155 1.88180 1.87727 1.93943 1.94643 1.93244 1.88189 1.87942 1.88158 -3.10568 0.00297 0.02702 3.13567 2.19355 0.07108 -1.99812 -0.93955 -3.06201 1.15197 -2.18380 1.99837 -0.05268 0.95001 -1.15100 3.08114 -0.90548 -3.04618 1.19512 1.29767 -0.84302 -2.88491 0.91206 -1.19215 3.05218 -1.29174 2.88724 0.84838 -1.24924 0.89195 2.90705 2.90786 -1.23413 0.78096 0.82465 2.96584 -1.30225 2.95574 -1.20989 0.82962 -1.21118 0.90637 2.94588 0.87671 2.99426 -1.24941 1.62609 -1.48244 -0.52724 2.64742 -2.59199 0.58268 -3.12588 -1.00097 1.02912 1.02961 -3.12867 -1.09858 -0.98643 1.13848 -3.11462 -3.11644 -0.98839 1.04742 1.05747 -3.09766 -1.06185 -0.98963 1.13842 -3.10896 0.90898 3.04470 -1.18707 3.03883 -1.10863 0.94277 -1.18250 0.95322 3.00463 -0.92201 1.17507 -3.05287 1.17070 -3.01541 -0.96016 -3.00402 -0.90694 1.14831 3.13676 -1.04985 1.03753 1.01494 3.11152 -1.08429 -1.01147 1.08511 -3.11070 1.04073 3.14100 -1.04705 -1.08760 1.01266 3.10780 -3.12776 -1.02750 1.06764</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">0.000085 0.000013 0.008778 0.002077</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">-2.468146e-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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 7 8 9 10 11 33 5 6 7 16 12 17 18 13 19 20 10 21 22 11 23 24 25 26 27 28 14 29 30 15 31 32 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2748 1.3974 1.4781 1.4836 1.4793 1.4842 1.0302 1.563 1.549 1.5448 1.1097 1.5462 1.1084 1.1098 1.5457 1.1064 1.1081 1.5586 1.1006 1.1124 1.5511 1.1115 1.1026 1.1054 1.1079 1.1068 1.1049 1.5444 1.1101 1.107 1.5437 1.1105 1.1071 1.1054 1.1061 1.1066 1.107 1.1057 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">7 7 8 10 10 11 5 5 5 6 6 7 4 4 4 12 12 17 4 4 4 13 13 19 1 1 2 2 2 2 10 10 21 2 2 2 11 11 23 3 3 3 8 8 25 3 3 3 9 9 27 5 5 5 14 14 29 6 6 6 15 15 31 12 12 12 34 34 35 13 13 13 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 9 9 11 33 33 6 7 16 7 16 16 12 17 18 17 18 18 13 19 20 19 20 20 2 4 4 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">126.8729 119.1283 113.9976 111.7342 111.8361 111.7675 112.3941 108.7864 108.2232 109.7953 107.7201 109.8895 114.1801 108.3651 109.6868 109.7876 108.3805 106.1387 113.6269 108.2405 109.0737 109.0905 108.9876 107.6544 120.5274 120.8986 118.5466 110.1489 110.5652 109.1571 109.8545 109.1561 107.9125 110.2435 108.8976 107.2494 109.6847 111.9412 108.7443 113.423 109.1734 108.0503 109.6975 108.5259 107.8082 113.0733 108.1034 108.9979 108.8356 109.9589 107.7174 112.3062 109.2356 109.9758 109.5426 109.28 106.3215 112.4286 109.4996 108.9349 109.4753 109.3978 106.9515 111.4459 110.9132 111.1204 107.8077 107.8223 107.5616 111.1186 111.5245 110.7171 107.825 107.6835 107.8092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 33 33 33 10 10 10 33 33 33 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">1 4 1 4 10 21 22 10 21 22 11 23 24 11 23 24 8 25 26 8 25 26 9 27 28 9 27 28 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 1 2 1 2 1 2 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-178.0116 0.1019 1.5716 179.685 125.7584 4.1536 -114.4075 -53.8431 -175.4479 65.9911 -125.1991 114.4215 -3.0909 54.4359 -65.9435 176.5441 -51.896 -174.5477 68.46 74.2479 -48.4039 -165.3961 52.2679 -68.2937 174.8877 -73.9134 165.525 48.7063 -71.4579 51.2303 166.6878 166.7351 -70.5767 44.8808 47.3736 170.0617 -74.4807 169.3827 -69.2822 47.5785 -69.3861 51.949 168.8097 50.2566 171.5916 -71.5476 93.1133 -84.9929 -30.262 151.6318 -148.5705 33.3233 -179.0305 -57.2885 59.0409 59.0595 -179.1985 -62.869 -56.4609 65.2811 -178.3895 -178.5686 -56.6448 60.0013 60.5724 -177.5037 -60.8576 -56.7166 65.2073 -178.1466 52.1035 174.465 -67.9827 174.13 -63.5085 54.0438 -67.7313 54.6302 172.1826 -52.8376 67.3064 -174.9207 67.0674 -172.7887 -55.0158 -172.1319 -51.9879 65.785 179.7683 -60.1091 59.4868 58.2016 178.3242 -62.08 -57.9079 62.2147 -178.1895 59.6359 179.973 -59.9825 -62.3017 58.0353 178.0799 -179.1986 -58.8616</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.004734"
                                 y3="-0.848496"
                                 z3="-1.817867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.192261"
                                 y3="-0.844095"
                                 z3="0.117447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.834555"
                                 y3="0.394497"
                                 z3="0.476082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.09664"
                                 y3="0.231405"
                                 z3="0.047264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.282372"
                                 y3="1.593424"
                                 z3="-0.647996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.35487"
                                 y3="-0.649453"
                                 z3="-0.050919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.059752"
                                 y3="-0.490487"
                                 z3="-0.651145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.540835"
                                 y3="-0.169496"
                                 z3="1.393412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.380482"
                                 y3="-1.380269"
                                 z3="-0.606279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.626017"
                                 y3="0.910539"
                                 z3="1.177384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.458853"
                                 y3="-0.291526"
                                 z3="-0.793102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.224389"
                                 y3="2.518375"
                                 z3="0.132918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.273803"
                                 y3="-1.874015"
                                 z3="0.869869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.408143"
                                 y3="3.85758"
                                 z3="-0.576399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.524191"
                                 y3="-2.742463"
                                 z3="0.755511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.862761"
                                 y3="0.407458"
                                 z3="1.129288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.666575"
                                 y3="1.434554"
                                 z3="-1.677191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.298836"
                                 y3="2.08676"
                                 z3="-0.777076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.496515"
                                 y3="-0.975506"
                                 z3="-1.103555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.248846"
                                 y3="-0.045431"
                                 z3="0.198723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.629188"
                                 y3="0.278573"
                                 z3="1.85292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.901337"
                                 y3="-0.947802"
                                 z3="2.103037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.77555"
                                 y3="-2.24124"
                                 z3="-0.02712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.054774"
                                 y3="-1.776763"
                                 z3="-1.598793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.938519"
                                 y3="1.344092"
                                 z3="2.150345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.213873"
                                 y3="1.751813"
                                 z3="0.576141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.097786"
                                 y3="0.481015"
                                 z3="-1.509554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.374538"
                                 y3="-0.728393"
                                 z3="-1.24375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.831817"
                                 y3="2.68652"
                                 z3="1.154531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.209858"
                                 y3="2.026845"
                                 z3="0.264704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.135893"
                                 y3="-1.553357"
                                 z3="1.920249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.377734"
                                 y3="-2.47638"
                                 z3="0.614937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.327216"
                                 y3="-0.26685"
                                 z3="1.087874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.086154"
                                 y3="4.512474"
                                 z3="-0.017536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.831588"
                                 y3="3.728521"
                                 z3="-1.579699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.457364"
                                 y3="4.390646"
                                 z3="-0.6910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.429494"
                                 y3="-2.190354"
                                 z3="1.031016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.4595"
                                 y3="-3.617862"
                                 z3="1.411386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.664229"
                                 y3="-3.111652"
                                 z3="-0.267858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 24 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24N2O/c1-3-5-11(6-4-2)12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,5,6,10,11,8,9,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2;s2;s3s8;s3s9;s5;s6;s12;s13;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.270612 0.000000 4.634087 2.940144 0.000000 2.420315 2.529959 4.952491 0.000000 2.998035 3.556854 5.374376 1.540448 0.000000 2.954565 3.556455 6.298932 1.539056 2.556805 0.000000 1.221654 1.413630 4.037694 1.531713 2.478708 2.493179 0.000000 3.623943 1.484815 2.533917 2.988162 3.904578 4.182460 2.544967 0.000000 2.719358 1.491017 2.536854 3.887800 4.718166 4.823492 2.485863 2.483897 0.000000 4.351650 2.501572 1.489526 3.949249 4.367362 5.362046 3.448494 1.546209 2.913682 0.000000 3.645723 2.504370 1.490841 4.661780 5.104244 5.871824 3.407877 2.911104 1.543745 2.453852 0.000000 4.484459 4.793740 6.429574 2.551350 1.533870 3.175839 3.858148 4.794831 6.078707 5.215600 6.407207 0.000000 3.669788 3.693301 6.527883 2.548565 3.912797 1.534267 3.110163 4.210813 4.907664 5.644160 6.175199 4.454058 0.000000 5.432345 5.962389 7.216089 3.906167 2.529603 4.537875 5.000178 5.974272 7.096963 6.091270 7.189136 1.526554 5.912776 0.000000 4.760535 5.124046 8.004358 3.903653 5.078927 2.529492 4.460350 5.716779 6.210894 7.165714 7.560965 5.454679 1.526679 6.824963 0.000000 3.318989 2.610234 4.742533 1.120924 2.177459 2.176313 2.197107 2.485943 4.089839 3.525192 4.781267 2.702361 2.695080 4.147399 4.140643 0.000000 2.832910 4.072580 5.998394 2.178563 1.109997 2.731592 2.781862 4.721129 5.044676 5.181654 5.480053 2.182274 4.219345 2.762738 5.178441 3.094732 0.000000 3.129078 3.407852 4.638866 2.181369 1.107874 3.498777 2.605119 3.631267 4.384998 3.709201 4.447103 2.173047 4.722358 2.761386 6.006091 2.602362 1.762467 0.000000 2.604346 3.887825 6.667429 2.177308 2.877686 1.111043 2.640913 4.815048 4.918965 5.916095 6.002551 3.716197 2.179753 4.862553 2.763038 3.093110 2.612709 3.783366 0.000000 3.911180 4.513081 7.102467 2.175217 2.696256 1.107410 3.444876 4.937987 5.841160 6.032054 6.785094 2.761692 2.178271 4.067074 2.767636 2.600858 2.865832 3.768419 1.768324 0.000000 3.890360 2.142265 3.490487 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8.441212 6.244976 5.185964 3.090616 2.531987 8.590349 7.650106 7.014427 7.831588 1.766775 1.765792 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6475200 0.3743065 0.2831426</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.92882 -9.92459 -9.92314 -9.90270 -9.88913 -9.88813 -9.88362 -9.88325 -9.87624 -9.87215 -0.96203 -0.86166 -0.81323 -0.74319 -0.70333 -0.69939 -0.66978 -0.63351 -0.60429 -0.58883 -0.56908 -0.54546 -0.52087 -0.51516 -0.48420 -0.45166 -0.42379 -0.42026 -0.41475 -0.41023 -0.40247 -0.39685 -0.38966 -0.37681 -0.37387 -0.35628 -0.35166 -0.34415 -0.34023 -0.33176 -0.32372 -0.31774 -0.31627 -0.30551 -0.30412 -0.29612 -0.29060 -0.28465 -0.27543 -0.26958 -0.26376 -0.21478 -0.19576 -0.16756</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.01062 0.06167 0.06954 0.07514 0.08859 0.08986 0.09961 0.10014 0.10948 0.11189 0.11536 0.12744 0.12864 0.13523 0.13993 0.15167 0.15324 0.15711 0.16215 0.16508 0.17079 0.17329 0.17467 0.18451 0.18815 0.19059 0.19120 0.19639 0.20588 0.21057 0.21390 0.21955 0.22640 0.23073 0.23689 0.24308 0.24899 0.25841 0.26336 0.27169 0.28012 0.28227 0.28738 0.29714 0.30054 0.31090 0.31708 0.31953 0.32560 0.32996 0.34524 0.35145 0.36017 0.36468 0.37592 0.38521 0.39607 0.40965 0.41830 0.42639 0.43643 0.44860 0.45902 0.46692 0.48019 0.49033 0.50028 0.50918 0.51245 0.54277 0.56266 0.57714 0.58047 0.59495 0.62840 0.63341 0.67507 0.67967 0.71388 0.74220 0.76662 0.81054 0.83215 0.83317 0.85297 0.88327 0.89797 0.90960 0.92171 0.93803 0.94745 0.95801 0.98254 0.99693 1.00891 1.01751 1.02750 1.04963 1.06473 1.06841 1.08332 1.09043 1.09296 1.10292 1.10631 1.11751 1.12208 1.12641 1.14672 1.16728 1.17696 1.19290 1.23245 1.25276 1.25823 1.26562 1.28175 1.36256 1.44413 1.46737 1.47228 1.50343 1.54745 1.77186 22.44112 22.48431 22.55054 22.55901 22.56919 22.61038 22.62856 22.65274 22.66232 22.68345 22.69677 22.71394 31.49045 31.52972 41.59804</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-18.72219 -14.02073 -13.98750 -9.98347 -9.93673 -9.92882 -9.92459 -9.92314 -9.90270 -9.88913 -9.88813 -9.88362 -9.88325 -9.87624 -9.87215 -0.96203 -0.86166 -0.81323 -0.74319 -0.70333 -0.69939 -0.66978 -0.63351 -0.60429 -0.58883 -0.56908 -0.54546 -0.52087 -0.51516 -0.48420 -0.45166 -0.42379 -0.42026 -0.41475 -0.41023 -0.40247 -0.39685 -0.38966 -0.37681 -0.37387 -0.35628 -0.35166 -0.34415 -0.34023 -0.33176 -0.32372 -0.31774 -0.31627 -0.30551 -0.30412 -0.29612 -0.29060 -0.28465 -0.27543 -0.26958 -0.26376 -0.21478 -0.19576 -0.16756 -0.01062 0.06167 0.06954 0.07514 0.08859 0.08986 0.09961 0.10014 0.10948 0.11189 0.11536 0.12744 0.12864 0.13523 0.13993 0.15167 0.15324 0.15711 0.16215 0.16508 0.17079 0.17329 0.17467 0.18451 0.18815 0.19059 0.19120 0.19639 0.20588 0.21057 0.21390 0.21955 0.22640 0.23073 0.23689 0.24308 0.24899 0.25841 0.26336 0.27169 0.28012 0.28227 0.28738 0.29714 0.30054 0.31090 0.31708 0.31953 0.32560 0.32996 0.34524 0.35145 0.36017 0.36468 0.37592 0.38521 0.39607 0.40965 0.41830 0.42639 0.43643 0.44860 0.45902 0.46692 0.48019 0.49033 0.50028 0.50918 0.51245 0.54277 0.56266 0.57714 0.58047 0.59495 0.62840 0.63341 0.67507 0.67967 0.71388 0.74220 0.76662 0.81054 0.83215 0.83317 0.85297 0.88327 0.89797 0.90960 0.92171 0.93803 0.94745 0.95801 0.98254 0.99693 1.00891 1.01751 1.02750 1.04963 1.06473 1.06841 1.08332 1.09043 1.09296 1.10292 1.10631 1.11751 1.12208 1.12641 1.14672 1.16728 1.17696 1.19290 1.23245 1.25276 1.25823 1.26562 1.28175 1.36256 1.44413 1.46737 1.47228 1.50343 1.54745 1.77186 22.44112 22.48431 22.55054 22.55901 22.56919 22.61038 22.62856 22.65274 22.66232 22.68345 22.69677 22.71394 31.49045 31.52972 41.59804</array>
                     <matrix cols="198"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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">15  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">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        <scalar dataType="xsd:string" dictRef="x:label">39  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="198">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13240 0.85927 0.96691 0.83630 1.27350 1.07949 1.06868 0.43964 0.37080 0.21282 1.15931 0.83094 0.82632 0.72682 0.97001 1.10534 0.97098 0.12350 0.34017 0.09484 1.15946 0.83089 0.84779 0.73891 1.01217 1.08921 0.91680 0.25579 0.29644 0.07595 1.17428 0.81397 0.72219 0.59992 0.86589 0.87635 0.89675 0.05156 0.01600 0.05911 1.17429 0.81416 0.72335 0.64174 0.90070 0.86142 0.89925 0.17223 0.07516 0.15402 1.17428 0.81416 0.72312 0.64348 0.87022 0.87802 0.91520 0.13544 0.09906 0.18936 1.17452 0.81388 0.78814 0.27690 0.86478 0.77515 0.85503 0.06898 0.15044 0.04984 1.17433 0.81420 0.73284 0.62545 0.92602 0.89377 0.81203 0.13512 0.14774 0.10470 1.17431 0.81422 0.73067 0.62893 0.81430 0.88978 0.93140 0.07244 0.13040 0.20272 1.17434 0.81425 0.73126 0.62410 0.82508 0.88533 0.91752 0.11781 0.13355 0.21666 1.17433 0.81426 0.73121 0.62574 0.90880 0.89038 0.82968 0.19903 0.16677 0.11002 1.17428 0.81425 0.72477 0.59738 0.90190 0.87116 0.88960 0.16196 0.06698 0.15295 1.17427 0.81426 0.72378 0.60707 0.89067 0.87894 0.89534 0.11857 0.09482 0.15241 1.17422 0.81434 0.72612 0.67638 0.92276 0.88526 0.91190 0.23026 0.15730 0.21024 1.17422 0.81433 0.72584 0.67818 0.88810 0.90799 0.92373 0.16420 0.20024 0.23567 0.51423 0.32566 0.51013 0.26495 0.51500 0.29104 0.50884 0.25900 0.51556 0.28711 0.51177 0.29038 0.51211 0.27402 0.51319 0.27437 0.49977 0.23976 0.51303 0.26230 0.51111 0.27231 0.51041 0.25634 0.51270 0.26195 0.51566 0.29375 0.51526 0.28309 0.51568 0.30124 0.51416 0.26353 0.51054 0.24280 0.51538 0.26604 0.51434 0.26651 0.51491 0.27161 0.51523 0.27495 0.51563 0.26709 0.51413 0.26547</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4594 0.1021 3.2783</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3119</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.7234 -95.2422 -96.8084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0907 -1.4148 -2.0151</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5346 0.0158 -1.5504 8.0907 -1.4148 -2.0151</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.1476 -16.8157 11.8017 -9.2247 -37.8270 -0.8731 -19.8608 1.5276 -0.6670 0.4561</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3467.1189 -1885.7883 -600.2846 111.7489 -15.6581 -62.7950 76.1122 -16.3255 62.1834 -888.1452 -610.4583 -407.9179 24.7576 2.8078 -20.8487</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.131968"
                                 y3="-1.500064"
                                 z3="-1.467069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.288656"
                                 y3="-0.574704"
                                 z3="0.118183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.958928"
                                 y3="0.586455"
                                 z3="0.288186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.170731"
                                 y3="0.018532"
                                 z3="0.160458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.225545"
                                 y3="1.446464"
                                 z3="-0.472668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.479023"
                                 y3="-0.77881"
                                 z3="-0.067738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.023208"
                                 y3="-0.749982"
                                 z3="-0.448068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.634355"
                                 y3="0.288477"
                                 z3="1.267165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.445621"
                                 y3="-1.301037"
                                 z3="-0.460437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.784384"
                                 y3="1.265719"
                                 z3="0.877655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.572762"
                                 y3="-0.30343"
                                 z3="-0.835064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.160265"
                                 y3="2.431624"
                                 z3="0.266648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.561867"
                                 y3="-2.082749"
                                 z3="0.758166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.16336"
                                 y3="3.834071"
                                 z3="-0.380099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.890585"
                                 y3="-2.83679"
                                 z3="0.536712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="1.029554"
                                 y3="0.129644"
                                 z3="1.25549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.544698"
                                 y3="1.347856"
                                 z3="-1.52957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.205759"
                                 y3="1.883676"
                                 z3="-0.497868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.550258"
                                 y3="-1.026779"
                                 z3="-1.143587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.344384"
                                 y3="-0.135228"
                                 z3="0.186804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.754644"
                                 y3="0.860121"
                                 z3="1.599736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.968652"
                                 y3="-0.3491"
                                 z3="2.115158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.82431"
                                 y3="-2.029779"
                                 z3="0.28854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.077221"
                                 y3="-1.855444"
                                 z3="-1.339397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.104647"
                                 y3="1.837825"
                                 z3="1.767666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.395639"
                                 y3="1.987674"
                                 z3="0.132624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.224634"
                                 y3="0.331029"
                                 z3="-1.672429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.465647"
                                 y3="-0.855361"
                                 z3="-1.180031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.841536"
                                 y3="2.51236"
                                 z3="1.326898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.193242"
                                 y3="2.033783"
                                 z3="0.281748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.445723"
                                 y3="-1.846247"
                                 z3="1.836967">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.715488"
                                 y3="-2.739361"
                                 z3="0.478725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.509413"
                                 y3="0.085577"
                                 z3="1.000556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="2.832434"
                                 y3="4.527465"
                                 z3="0.1616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.506875"
                                 y3="3.783793"
                                 z3="-1.430313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.148287"
                                 y3="4.27474"
                                 z3="-0.381549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.757249"
                                 y3="-2.209782"
                                 z3="0.82149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.934177"
                                 y3="-3.765996"
                                 z3="1.134332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.011015"
                                 y3="-3.113042"
                                 z3="-0.527418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 24 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24N2O/c1-3-5-11(6-4-2)12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,5,6,10,11,8,9,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2;s2;s3s8;s3s9;s5;s6;s12;s13;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.321096 0.000000 4.916290 2.916769 0.000000 2.456422 2.530276 5.162582 0.000000 3.296479 3.279547 5.310111 1.562960 0.000000 2.826129 3.777781 6.590739 1.549018 2.585928 0.000000 1.274780 1.397397 4.221140 1.544801 2.526731 2.531135 0.000000 3.714137 1.478090 2.539848 3.027570 3.542172 4.454318 2.572201 0.000000 2.774325 1.483553 2.532421 3.899330 4.585452 4.967801 2.484330 2.483811 0.000000 4.653213 2.490213 1.479333 4.208656 4.235041 5.725148 3.666699 1.558617 2.914358 0.000000 3.944158 2.489861 1.484153 4.857515 5.120274 6.118731 3.598403 2.920127 1.551132 2.452993 0.000000 4.751625 4.577674 6.391372 2.610262 1.546231 3.243502 3.924410 4.471382 5.972905 5.116857 6.446851 0.000000 3.345983 4.184531 7.061607 2.589960 3.969389 1.545715 3.148632 4.846656 5.212581 6.309431 6.583162 4.558775 0.000000 5.810427 5.621565 6.962473 3.979429 2.566852 4.634208 5.079296 5.450445 6.900615 5.714766 7.087242 1.544393 6.038477 0.000000 4.464211 5.667163 8.567101 3.961318 5.144663 2.567713 4.543385 6.389509 6.595480 7.842324 8.000077 5.551858 1.543734 6.951564 0.000000 3.297565 2.676503 5.101892 1.109672 2.181504 2.162679 2.187272 2.668666 4.131355 3.997444 5.073389 2.748714 2.736785 4.205169 4.183524 0.000000 3.179680 3.799897 5.845842 2.182464 1.108433 2.744563 2.833532 4.364675 4.907374 4.954032 5.421944 2.186293 4.247048 2.808076 5.223406 3.083176 0.000000 3.520581 2.942180 4.432300 2.200755 1.109843 3.527261 2.644061 3.007660 4.144105 3.348864 4.378853 2.169061 4.781358 2.765884 6.077096 2.613337 1.773209 0.000000 2.485310 4.066164 6.857258 2.167095 2.884775 1.106352 2.680129 5.005258 5.049823 6.148119 6.173313 3.755184 2.175286 4.935632 2.809986 3.066826 2.607494 3.792673 0.000000 3.862343 4.654342 7.339582 2.179244 2.725093 1.108079 3.481618 5.112196 5.941564 6.324692 6.994241 2.827939 2.175229 4.179896 2.778347 2.563334 2.895574 3.794168 1.787579 0.000000 3.970119 2.130467 3.473109 2.546932 2.925715 3.990384 2.705722 1.100577 3.431372 2.192203 3.901780 3.569796 4.513088 4.612903 6.031196 1.958435 3.913747 2.523882 4.691331 4.448497 0.000000 4.309255 2.121604 2.859071 3.716414 4.485955 4.973078 3.242775 1.112363 2.787001 2.191911 3.358432 5.310120 5.037119 6.387390 6.558259 3.155545 5.339226 4.067094 5.612416 5.656204 1.789327 0.000000 3.478841 2.122380 2.851672 4.491362 5.391199 5.460512 3.166487 2.783525 1.111502 3.347978 2.191562 6.689587 5.406871 7.727138 6.767767 4.522208 5.813963 5.011475 5.651811 6.453871 3.788703 2.625522 0.000000 2.241230 2.094438 3.486074 4.038632 4.749956 4.851352 2.497095 3.403923 1.102568 3.893206 2.213536 6.238158 5.096330 7.160542 6.332262 4.508444 4.838966 4.461074 4.705166 5.889162 4.214499 3.770254 1.799642 0.000000 5.663982 3.440772 2.117683 4.916483 4.891097 6.433728 4.593636 2.193795 3.905280 1.105438 3.402691 5.506810 6.964149 6.029079 8.502973 4.502425 5.720861 4.011675 6.975622 6.926909 2.550808 2.488750 4.150272 4.934539 0.000000 4.594793 2.791308 2.105110 4.073977 3.711099 5.608556 3.668840 2.180368 3.342131 1.107887 2.751581 4.579445 6.444882 4.945355 7.934441 4.055250 4.324178 2.678732 5.931065 6.120254 2.473187 3.094070 4.043265 4.127686 1.788438 0.000000 3.829080 2.788307 2.109132 4.772459 4.742122 6.028141 3.593991 3.342455 2.177022 2.751434 1.106757 6.096693 6.724411 6.555296 8.095785 5.168306 4.878615 3.944351 5.955896 6.842963 4.133745 4.047948 3.095007 2.491612 3.757536 2.586488 0.000000 4.651461 3.443458 2.119259 5.859126 6.179679 7.033597 4.503569 3.913227 2.190193 3.399955 1.104932 7.536568 7.392498 8.159314 8.757847 6.090914 6.410974 5.457994 7.018093 7.961370 4.943837 4.165280 2.495986 2.594251 4.218351 3.753778 1.786082 0.000000 5.179616 4.559502 6.199469 2.833680 2.180371 3.630868 4.155798 4.126869 6.009682 4.811972 6.474363 1.110061 4.685868 2.182734 5.782422 2.518284 3.098966 2.529976 4.373910 3.250860 3.089416 4.829787 6.593886 6.445425 5.011388 4.433423 6.278555 7.576727 0.000000 4.991777 5.188291 7.297146 2.857709 2.187674 2.922829 4.315962 5.227125 6.593075 6.056158 7.244905 1.107044 4.191830 2.177094 4.926842 3.042280 2.543436 3.091179 3.436865 2.176342 4.324394 5.973665 7.261095 6.747739 6.473775 5.591060 6.921511 8.315199 1.774397 0.000000 4.048451 4.303094 7.023981 2.813127 4.202998 2.183674 3.538192 4.639909 5.431442 6.161058 6.763297 4.565913 1.110511 6.104189 2.181620 2.499558 4.727337 4.937734 3.092920 2.541302 4.197982 4.669641 5.495867 5.526879 6.662116 6.406443 7.014937 7.605995 4.429748 4.246425 0.000000 2.798126 3.720297 6.579996 2.829139 4.320455 2.173791 2.799936 4.583764 4.501736 6.037273 5.968701 5.194410 1.107061 6.644410 2.178051 3.050419 4.557167 4.960392 2.502334 3.085455 4.507160 4.686593 4.598852 4.297851 6.770945 6.274234 6.201578 6.671383 5.321265 5.000546 1.782054 0.000000 5.490523 3.404090 1.030234 5.742325 6.075537 7.122264 4.787766 2.894513 2.883823 2.093696 2.097175 7.108246 7.400229 7.777102 8.905917 5.545006 6.681852 5.264150 7.461477 7.898928 3.880363 2.808335 2.796653 3.893392 2.373224 2.973099 2.975861 2.375341 6.806638 7.977661 7.266735 6.855798 0.000000 6.802660 6.558764 7.853036 4.805386 3.532273 5.322974 6.031404 6.256476 7.887726 6.534552 8.084393 2.203496 6.642591 1.105393 7.449339 4.877274 3.824687 3.784698 5.712509 4.690782 5.327737 7.116720 8.660964 8.191412 6.712864 5.812411 7.593537 9.167157 2.529910 2.522513 6.601561 7.359001 8.621886 0.000000 5.793158 5.983342 7.415040 4.300351 2.832312 4.761799 5.284055 6.053380 7.164033 6.298003 7.349945 2.197311 6.261690 1.106110 7.043860 4.769572 2.620958 3.126505 4.819304 4.321482 5.326027 7.048511 8.073016 7.267956 6.745594 5.450088 6.695550 8.378571 3.108283 2.542594 6.509700 6.842679 8.295433 1.786959 0.000000 5.963189 5.450278 6.335269 4.290639 2.830797 5.235237 5.159909 5.133386 6.634130 5.109375 6.591936 2.200304 6.611718 1.106600 7.677061 4.458230 3.168871 2.572757 5.536454 4.959202 4.382495 6.109726 7.481811 6.992891 5.352115 4.249054 6.028405 7.646683 2.550562 3.105430 6.638647 7.089387 7.174181 1.787521 1.785132 0.000000 5.209072 6.302466 9.169247 4.273810 5.245561 2.833500 5.157089 6.876956 7.372278 8.304125 8.704449 5.347412 2.199966 6.685823 1.106953 4.422327 5.338984 6.262041 3.183054 2.588974 6.356959 7.097426 7.602399 7.176696 8.893131 8.322077 8.739898 9.534272 5.572741 4.554698 2.550785 3.106486 9.548390 7.037816 6.786585 7.518040 0.000000 5.134056 6.204425 9.053226 4.786200 6.090064 3.533514 5.221229 6.889481 7.022901 8.397804 8.498354 6.504623 2.204100 7.949233 1.105655 4.860815 6.241592 6.963043 3.821970 3.798439 6.603227 6.890617 7.029009 6.775431 9.019366 8.612474 8.712755 9.186137 6.620724 5.908749 2.528760 2.531083 9.281526 8.422680 8.100240 8.643640 1.788049 0.000000 4.304841 5.911554 8.824481 4.283356 5.343308 2.829655 4.676036 6.830890 6.706415 8.205195 8.093345 5.899079 2.194142 7.190126 1.105979 4.752145 5.194867 6.280767 2.620300 3.133989 6.559140 7.097817 6.968566 6.269568 8.967226 8.215727 8.094894 8.796410 6.307953 5.273832 3.105676 2.534050 9.228410 7.761517 7.116459 7.924381 1.786700 1.787082 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6572594 0.3597800 0.2630234</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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 8843 LenP2D= 28583.</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= 198 RedAO= T EigKep= 2.34D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 195 195 195 195 MxSgAt= 39 MxSgA2= 39.</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">-655.115882043701</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.125387740736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009505697035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.380748956082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255361215347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.315831662079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.064917294003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.488069886404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172238224325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.507420815842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019350929439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508048265205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000627449363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508124178676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075913471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508131104474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006925798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508586405778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000455301304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508587187139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000781361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508587113713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000073425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508587255871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508587258047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508587259265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508587259387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.508587259395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-655.508587259</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">6.524459699105e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.690075090184e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.299499209676e+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=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   939524096 MDV=   745310930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310930 LenY=   745271285</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.80728894e-01 4.01762417e-02 1.28977160e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 7 7 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011939953 -0.014676029 -0.068991195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003171437 0.014310586 0.001390442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005838280 0.000790516 -0.002379764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003625306 0.000738870 0.001013533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175228 0.002409248 -0.001804206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003057821 0.000308101 -0.001793374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013441815 0.003004870 0.063415576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006114380 -0.005015355 0.007204190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005367850 -0.010888714 -0.006494277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005284543 0.006920589 0.000929416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005318693 0.005659392 -0.004105093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002385108 -0.000780052 0.000495870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001740235 -0.002124186 -0.000991596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003622918 0.004675236 0.000934407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000998094 -0.005428418 0.001783891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006521589 -0.001185248 -0.010688936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152732 -0.001054869 0.001850583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000986981 0.002019428 0.001268814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002650870 0.000416327 0.001575796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256425 -0.001007365 0.002364604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009828229 -0.003791354 -0.002915642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093044 0.002464917 -0.000790547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001767108 0.002205644 0.001270933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000773247 0.004703215 0.008671327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000656324 -0.002020207 -0.001353869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000045812 -0.003716522 0.000607244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000635153 -0.003170482 0.003657911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002279314 -0.000156811 0.001839044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001622525 -0.000068133 0.001067783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000685781 0.001179023 -0.000642898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118596 0.001750685 0.001486974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000543914 0.000784643 -0.000510187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004969382 -0.001893953 0.003448393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004057767 0.004575024 0.003036532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002254971 -0.001785252 -0.005547013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006350085 0.002435287 -0.000338171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005345837 0.004362455 0.001895707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000367744 -0.005671314 0.004035581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026982 -0.001279793 -0.005897785</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068991195</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009679807</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">-655.519653441891</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519702746818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049304927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519734707579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031960761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519733667092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001040486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519735198503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001531410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519735248936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519735312786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519735314652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519735314688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519735314690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-655.519735315</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.520785187457e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.665380427122e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.287407545454e+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=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   939524096 MDV=   745310930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310930 LenY=   745271285</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=  19701 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="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.718196 -14.026875 -13.988485 -9.985739 -9.939887 -9.931084 -9.924531 -9.923865 -9.906065 -9.894700 -9.893916 -9.883368 -9.879651 -9.878865 -9.872052 -0.932909 -0.861578 -0.815804 -0.736653 -0.701551 -0.697006 -0.667065 -0.638038 -0.601135 -0.592550 -0.568777 -0.543633 -0.518765 -0.513263 -0.491700 -0.446186 -0.427399 -0.425612 -0.412340 -0.409852 -0.405285 -0.397243 -0.386026 -0.377442 -0.369450 -0.354144 -0.348588 -0.342009 -0.336454 -0.325978 -0.322029 -0.320724 -0.316757 -0.308430 -0.304020 -0.292547 -0.287455 -0.285880 -0.272536 -0.267148 -0.264354 -0.209047 -0.189849 -0.168971 -0.014967 0.061449 0.065931 0.075477 0.087130 0.089585 0.097070 0.101316 0.107995 0.115185 0.120546 0.124097 0.129571 0.132282 0.140243 0.152893 0.154915 0.157321 0.159893 0.165277 0.170425 0.175100 0.177380 0.180208 0.186371 0.188798 0.189803 0.192486 0.200676 0.210779 0.212626 0.219278 0.224734 0.225336 0.233317 0.241502 0.243121 0.249713 0.254251 0.271452 0.278120 0.282530 0.288511 0.295349 0.299143 0.307721 0.313917 0.315951 0.320124 0.335496 0.340651 0.345561 0.351781 0.361421 0.374549 0.378126 0.383471 0.401204 0.407674 0.423148 0.430256 0.438438 0.456750 0.459855 0.476925 0.481913 0.495966 0.503383 0.505052 0.531509 0.548077 0.564566 0.574078 0.582257 0.623486 0.643714 0.665792 0.687709 0.713784 0.733062 0.770071 0.815702 0.832111 0.835341 0.863364 0.884405 0.898182 0.908239 0.931923 0.933880 0.943592 0.947584 0.974963 0.986828 1.003221 1.015547 1.027399 1.031742 1.062117 1.069080 1.069345 1.084583 1.090670 1.097988 1.108255 1.113532 1.125783 1.132209 1.142623 1.186884 1.203508 1.208564 1.225943 1.233190 1.255177 1.269781 1.288983 1.344164 1.382824 1.458559 1.475746 1.505124 1.553728 1.750068 22.435531 22.482059 22.548639 22.561885 22.565273 22.605808 22.624732 22.650985 22.653107 22.675821 22.696118 22.705594 31.482638 31.524913 41.592405</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.117520 22.046472 22.049302 15.957265 15.957848 15.958501 15.958613 15.957304 15.957034 15.957672 15.958652 15.957664 15.958703 15.957228 15.957697 2.379154 1.889242 1.981488 1.355897 1.464662 1.356868 1.464917 1.643976 1.400702 1.481211 1.513366 1.415374 1.277430 1.245822 1.266029 1.195489 1.215712 1.263525 1.182524 0.950318 1.378965 1.063634 1.077724 1.179359 1.065854 1.178519 1.318652 1.718529 1.085958 1.241501 1.161042 1.301960 1.303643 1.360349 1.300485 1.282978 1.155547 1.340249 1.196999 1.146516 1.424589 1.946106 2.339705 1.819214 2.116927 1.253754 1.144546 1.097594 1.481601 1.041489 1.132603 1.084578 1.304933 1.118566 1.103372 1.259750 1.164472 1.115749 1.212536 1.290742 1.220938 1.233509 1.399911 1.124184 1.135769 1.187887 1.210581 1.163800 1.103293 1.113393 1.191148 1.148614 1.257941 1.209561 1.460507 1.512784 1.500458 1.395356 1.430687 1.519011 1.581611 1.527445 1.487836 1.218762 1.524481 1.450794 1.357464 1.498788 1.629679 1.305818 1.730780 1.536061 1.659206 1.558688 1.644221 1.690347 1.561920 1.564172 2.075894 1.755109 1.944357 1.997514 2.307638 2.343004 2.614608 2.423513 2.070922 2.436463 2.327846 2.485489 2.436205 1.888199 2.186945 2.493572 2.128334 1.872976 2.205160 1.993146 2.097683 1.944563 2.081394 1.938879 2.222854 2.411693 2.560758 2.638687 2.340786 2.887259 2.582143 3.055702 3.017023 2.917790 2.940320 2.815378 2.918127 3.001615 2.781537 2.793668 2.963123 2.968716 2.924664 2.831750 2.673353 2.610399 2.768423 2.678120 2.648148 2.609188 2.673531 2.653693 2.692110 2.671749 2.781025 2.807311 2.726774 2.712181 2.813133 2.679724 2.715578 2.716237 2.719072 2.837410 3.235290 2.895506 3.013932 3.342813 3.698966 5.224964 57.409604 57.408769 57.412286 57.409936 57.408885 57.377932 57.403643 57.389839 57.387108 57.383883 57.385155 57.381028 80.073163 80.072657 105.842712</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.520785187457D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3600.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 11:29:10 2017</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O N N 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.239805 -0.148237 -0.223411 -0.076018 -0.416322 -0.442349 0.182336 -0.366202 -0.389165 -0.439904 -0.450224 -0.355231 -0.350129 -0.708784 -0.712488 0.160102 0.224919 0.193958 0.232159 0.197321 0.197851 0.213871 0.212449 0.260463 0.224669 0.216573 0.233245 0.225352 0.190590 0.201647 0.183076 0.222307 0.246662 0.218577 0.219153 0.213483 0.209821 0.217282 0.220402</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="54">-9.93108 -9.92453 -9.92387 -9.90606 -9.89470 -9.89392 -9.88337 -9.87965 -9.87887 -9.87205 -0.93291 -0.86158 -0.81580 -0.73665 -0.70155 -0.69701 -0.66706 -0.63804 -0.60113 -0.59255 -0.56878 -0.54363 -0.51876 -0.51326 -0.49170 -0.44619 -0.42740 -0.42561 -0.41234 -0.40985 -0.40529 -0.39724 -0.38603 -0.37744 -0.36945 -0.35414 -0.34859 -0.34201 -0.33645 -0.32598 -0.32203 -0.32072 -0.31676 -0.30843 -0.30402 -0.29255 -0.28745 -0.28588 -0.27254 -0.26715 -0.26435 -0.20905 -0.18985 -0.16897</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.01497 0.06145 0.06593 0.07548 0.08713 0.08959 0.09707 0.10132 0.10800 0.11519 0.12055 0.12410 0.12957 0.13228 0.14024 0.15289 0.15492 0.15732 0.15989 0.16528 0.17042 0.17510 0.17738 0.18021 0.18637 0.18880 0.18980 0.19249 0.20068 0.21078 0.21263 0.21928 0.22473 0.22534 0.23332 0.24150 0.24312 0.24971 0.25425 0.27145 0.27812 0.28253 0.28851 0.29535 0.29914 0.30772 0.31392 0.31595 0.32012 0.33550 0.34065 0.34556 0.35178 0.36142 0.37455 0.37813 0.38347 0.40120 0.40767 0.42315 0.43026 0.43844 0.45675 0.45985 0.47692 0.48191 0.49597 0.50338 0.50505 0.53151 0.54808 0.56457 0.57408 0.58226 0.62349 0.64371 0.66579 0.68771 0.71378 0.73306 0.77007 0.81570 0.83211 0.83534 0.86336 0.88441 0.89818 0.90824 0.93192 0.93388 0.94359 0.94758 0.97496 0.98683 1.00322 1.01555 1.02740 1.03174 1.06212 1.06908 1.06935 1.08458 1.09067 1.09799 1.10825 1.11353 1.12578 1.13221 1.14262 1.18688 1.20351 1.20856 1.22594 1.23319 1.25518 1.26978 1.28898 1.34416 1.38282 1.45856 1.47575 1.50512 1.55373 1.75007 22.43553 22.48206 22.54864 22.56189 22.56527 22.60581 22.62473 22.65099 22.65311 22.67582 22.69612 22.70559 31.48264 31.52491 41.59241</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               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">11  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">12  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">13  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">14  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">15  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">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13250 0.85921 0.96902 0.86398 1.29871 1.04997 1.03255 0.45949 0.33904 0.28569 1.15922 0.83107 0.81970 0.70208 0.96074 1.07804 1.03247 0.07615 0.29341 0.18604 1.15939 0.83100 0.84091 0.72412 1.01520 1.06630 0.95539 0.25540 0.27056 0.11836 1.17431 0.81399 0.72145 0.61347 0.86078 0.86549 0.89899 0.06435 0.02255 0.09059 1.17432 0.81415 0.72357 0.64655 0.89998 0.84870 0.89913 0.15997 0.06364 0.16969 1.17430 0.81417 0.72281 0.64826 0.86416 0.87273 0.92056 0.12167 0.08693 0.18416 1.17458 0.81396 0.78607 0.28730 0.86519 0.79065 0.81030 0.06081 0.12853 0.08841 1.17432 0.81422 0.73306 0.62709 0.92947 0.87678 0.83019 0.12722 0.14113 0.11567 1.17430 0.81421 0.73191 0.62338 0.82176 0.87902 0.94026 0.05775 0.11553 0.20435 1.17433 0.81425 0.73139 0.62671 0.82457 0.87706 0.92803 0.10991 0.12669 0.22527 1.17433 0.81426 0.73149 0.62920 0.90720 0.87436 0.85012 0.18634 0.15251 0.12636 1.17430 0.81428 0.72487 0.60367 0.90288 0.85908 0.88919 0.17516 0.05848 0.15372 1.17430 0.81427 0.72374 0.61283 0.88460 0.87484 0.89374 0.11888 0.10515 0.15939 1.17426 0.81436 0.72463 0.68763 0.91684 0.87438 0.90868 0.22658 0.15154 0.21450 1.17426 0.81436 0.72488 0.68737 0.87700 0.90461 0.91750 0.16029 0.20572 0.23536 0.51548 0.30440 0.51153 0.26900 0.51542 0.29007 0.50897 0.26257 0.51518 0.29954 0.51621 0.26245 0.51273 0.27396 0.51281 0.28268 0.50422 0.22998 0.51474 0.26099 0.51305 0.27048 0.51307 0.25941 0.51473 0.25930 0.51413 0.30036 0.51529 0.27614 0.51445 0.30750 0.51366 0.25852 0.50603 0.24136 0.51115 0.27171 0.51052 0.27367 0.51087 0.28198 0.51116 0.28576 0.51157 0.27510 0.51054 0.27055</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O N N 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.290155 -0.138912 -0.236611 -0.125980 -0.399697 -0.409734 0.194197 -0.369135 -0.362456 -0.438221 -0.446163 -0.355642 -0.361736 -0.693394 -0.701349 0.180112 0.219463 0.194510 0.228461 0.185278 0.221346 0.213305 0.204505 0.265804 0.224268 0.216471 0.227519 0.225974 0.185509 0.208569 0.178048 0.227823 0.252605 0.217142 0.215811 0.207150 0.203077 0.213332 0.218909</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">-4.24068564e-01 5.28576332e-01 1.29853217e+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">-1.0779 1.3435 3.3005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7230</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.7598 -97.8261 -95.2294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.2080 -2.9911 -2.6825</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5120 -2.5544 0.0424 8.2080 -2.9911 -2.6825</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.6073 -3.7470 -0.9961 -8.3657 -32.3192 7.5804 -20.3486 6.8487 4.5695 -4.3673</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3722.7917 -1993.7837 -458.8305 280.6169 -92.2686 101.3251 3.9114 -44.6352 -1.9755 -954.2836 -635.4653 -411.0117 20.9340 -9.4114 29.1757</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">-655.5197353</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.143E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.176E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8676084,-1.8991292,0.0315208,6.102419,-2.2238294,-1.9943394</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H24N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4240686 0.5285763 1.2985322</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.13196755"
                        y3="-1.50006397"
                        z3="-1.46706914">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021260 0.000019164 0.000030674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000078424 -0.000005283 0.000078391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000139115 -0.000105154 0.000036376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013922 0.000016980 0.000021761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006352 -0.000018177 0.000006249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019889 0.000014264 0.000003437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000081347 -0.000051235 -0.000095737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000018831 0.000025608 0.000006802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006355 -0.000000580 -0.000017462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000112058 -0.000035618 -0.000047137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000050650 0.000097428 0.000085128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000125 0.000037227 -0.000012292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014245 -0.000009074 -0.000014462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007932 -0.000041683 0.000019199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017196 0.000009688 -0.000009729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008071 -0.000011926 -0.000003373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001687 0.000012469 -0.000003903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005397 -0.000003174 -0.000004694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003921 -0.000000824 -0.000006964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003561 0.000002374 -0.000014300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002740 0.000000263 0.000004997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007721 -0.000003470 -0.000005116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002215 0.000005152 -0.000004894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006132 0.000006199 0.000001006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000018025 0.000005099 0.000013837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015155 0.000016116 0.000014205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004580 -0.000000728 -0.000007582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002036 -0.000002265 -0.000010463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005422 -0.000006256 0.000016100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002278 -0.000009546 -0.000000207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002250 -0.000009084 -0.000005579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000016380 -0.000008436 -0.000009635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000013236 0.000059926 -0.000034046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000011479 0.000006870 0.000013602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007764 0.000009269 -0.000007705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006693 0.000006103 0.000005561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006343 0.000000246 -0.000010161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000007336 -0.000018125 -0.000006102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001566 -0.000009809 -0.000025780</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.2886556"
                        y3="-0.57470388"
                        z3="0.11818266"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.95892772"
                        y3="0.58645452"
                        z3="0.28818616"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.17073101"
                        y3="0.01853197"
                        z3="0.16045808"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.22554509"
                        y3="1.44646449"
                        z3="-0.47266819"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.47902285"
                        y3="-0.77881005"
                        z3="-0.06773788"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.02320844"
                        y3="-0.7499819"
                        z3="-0.44806846"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6343552"
                        y3="0.28847716"
                        z3="1.26716486"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.44562078"
                        y3="-1.3010366"
                        z3="-0.46043729"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.78438448"
                        y3="1.26571888"
                        z3="0.8776545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.57276172"
                        y3="-0.30343003"
                        z3="-0.8350643"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.16026509"
                        y3="2.43162378"
                        z3="0.26664845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.56186689"
                        y3="-2.08274856"
                        z3="0.75816566"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.16335979"
                        y3="3.83407123"
                        z3="-0.38009878"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.89058548"
                        y3="-2.83679023"
                        z3="0.53671171"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.02955417"
                        y3="0.12964361"
                        z3="1.25548979"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.54469825"
                        y3="1.3478562"
                        z3="-1.5295702"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.20575914"
                        y3="1.88367554"
                        z3="-0.49786798"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.55025784"
                        y3="-1.02677872"
                        z3="-1.14358674"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.34438383"
                        y3="-0.13522805"
                        z3="0.18680399"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.75464437"
                        y3="0.8601207"
                        z3="1.59973557"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.96865234"
                        y3="-0.34909978"
                        z3="2.11515827"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.82430963"
                        y3="-2.02977862"
                        z3="0.28853961"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.07722121"
                        y3="-1.85544363"
                        z3="-1.33939747"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.10464746"
                        y3="1.83782466"
                        z3="1.76766579"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.39563877"
                        y3="1.98767391"
                        z3="0.13262384"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.22463442"
                        y3="0.33102936"
                        z3="-1.67242864"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.46564668"
                        y3="-0.85536138"
                        z3="-1.18003139"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.8415362"
                        y3="2.51236038"
                        z3="1.32689756"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1932422"
                        y3="2.03378274"
                        z3="0.28174788"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.44572275"
                        y3="-1.84624698"
                        z3="1.83696675"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.71548773"
                        y3="-2.73936133"
                        z3="0.47872535"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.50941262"
                        y3="0.08557716"
                        z3="1.00055623"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.83243382"
                        y3="4.52746507"
                        z3="0.16160026"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.50687511"
                        y3="3.78379262"
                        z3="-1.43031271"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.14828715"
                        y3="4.27473991"
                        z3="-0.38154935"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.7572489"
                        y3="-2.20978163"
                        z3="0.82149022"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.93417748"
                        y3="-3.76599553"
                        z3="1.13433191"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.01101513"
                        y3="-3.11304202"
                        z3="-0.52741758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H24N2O/c1-3-5-11(6-4-2)12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,5,6,10,11,8,9,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2;s2;s3s8;s3s9;s5;s6;s12;s13;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000201027</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H24N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.13197"
                        y3="-1.50006"
                        z3="-1.46707"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.28866"
                        y3="-0.5747"
                        z3="0.11818"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.95893"
                        y3="0.58646"
                        z3="0.28819"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.17073"
                        y3="0.01853"
                        z3="0.16046"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.22555"
                        y3="1.44646"
                        z3="-0.47267"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.47902"
                        y3="-0.77881"
                        z3="-0.06774"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.02321"
                        y3="-0.74998"
                        z3="-0.44807"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.63436"
                        y3="0.28848"
                        z3="1.26717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.44562"
                        y3="-1.30104"
                        z3="-0.46044"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.78438"
                        y3="1.26572"
                        z3="0.87766"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.57276"
                        y3="-0.30343"
                        z3="-0.83506"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.16026"
                        y3="2.43162"
                        z3="0.26665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.56187"
                        y3="-2.08275"
                        z3="0.75817"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.16336"
                        y3="3.83407"
                        z3="-0.3801"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.89059"
                        y3="-2.83679"
                        z3="0.53671"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.02955"
                        y3="0.12964"
                        z3="1.25549"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5447"
                        y3="1.34786"
                        z3="-1.52957"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.20576"
                        y3="1.88368"
                        z3="-0.49787"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.55026"
                        y3="-1.02678"
                        z3="-1.14359"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.34438"
                        y3="-0.13523"
                        z3="0.1868"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.75464"
                        y3="0.86012"
                        z3="1.59974"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.96865"
                        y3="-0.3491"
                        z3="2.11516"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.82431"
                        y3="-2.02978"
                        z3="0.28854"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.07722"
                        y3="-1.85544"
                        z3="-1.3394"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.10465"
                        y3="1.83783"
                        z3="1.76767"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.39564"
                        y3="1.98767"
                        z3="0.13262"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.22463"
                        y3="0.33103"
                        z3="-1.67243"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.46565"
                        y3="-0.85536"
                        z3="-1.18003"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.84154"
                        y3="2.51236"
                        z3="1.3269"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.19324"
                        y3="2.03378"
                        z3="0.28175"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.44572"
                        y3="-1.84625"
                        z3="1.83697"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.71549"
                        y3="-2.73936"
                        z3="0.47873"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.50941"
                        y3="0.08558"
                        z3="1.00056"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.83243"
                        y3="4.52747"
                        z3="0.1616"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.50687"
                        y3="3.78379"
                        z3="-1.43031"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.14829"
                        y3="4.27474"
                        z3="-0.38155"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.75725"
                        y3="-2.20978"
                        z3="0.82149"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.93418"
                        y3="-3.7660"
                        z3="1.13433"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.01102"
                        y3="-3.11304"
                        z3="-0.52742"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <formula concise="C 12 H 24 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</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/C12H24N2O/c1-3-5-11(6-4-2)12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,5,6,10,11,8,9,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2;s2;s3s8;s3s9;s5;s6;s12;s13;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;/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-25232.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=000201027-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">000201027</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 14 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 2 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000270 0.000072 0.068020 0.027761</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.274311e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1070.3745941366</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.131968"
                                 y3="-1.500064"
                                 z3="-1.467069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.288656"
                                 y3="-0.574704"
                                 z3="0.118183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.958928"
                                 y3="0.586455"
                                 z3="0.288186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.170731"
                                 y3="0.018532"
                                 z3="0.160458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.225545"
                                 y3="1.446464"
                                 z3="-0.472668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.479023"
                                 y3="-0.77881"
                                 z3="-0.067738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.023208"
                                 y3="-0.749982"
                                 z3="-0.448068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.634355"
                                 y3="0.288477"
                                 z3="1.267165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.445621"
                                 y3="-1.301037"
                                 z3="-0.460437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.784384"
                                 y3="1.265719"
                                 z3="0.877655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.572762"
                                 y3="-0.30343"
                                 z3="-0.835064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.160265"
                                 y3="2.431624"
                                 z3="0.266648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.561867"
                                 y3="-2.082749"
                                 z3="0.758166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.16336"
                                 y3="3.834071"
                                 z3="-0.380099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.890585"
                                 y3="-2.83679"
                                 z3="0.536712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.029554"
                                 y3="0.129644"
                                 z3="1.25549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.544698"
                                 y3="1.347856"
                                 z3="-1.52957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.205759"
                                 y3="1.883676"
                                 z3="-0.497868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.550258"
                                 y3="-1.026779"
                                 z3="-1.143587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.344384"
                                 y3="-0.135228"
                                 z3="0.186804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.754644"
                                 y3="0.860121"
                                 z3="1.599736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.968652"
                                 y3="-0.3491"
                                 z3="2.115158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.82431"
                                 y3="-2.029779"
                                 z3="0.28854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.077221"
                                 y3="-1.855444"
                                 z3="-1.339397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.104647"
                                 y3="1.837825"
                                 z3="1.767666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.395639"
                                 y3="1.987674"
                                 z3="0.132624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.224634"
                                 y3="0.331029"
                                 z3="-1.672429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.465647"
                                 y3="-0.855361"
                                 z3="-1.180031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.841536"
                                 y3="2.51236"
                                 z3="1.326898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.193242"
                                 y3="2.033783"
                                 z3="0.281748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.445723"
                                 y3="-1.846247"
                                 z3="1.836967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.715488"
                                 y3="-2.739361"
                                 z3="0.478725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.509413"
                                 y3="0.085577"
                                 z3="1.000556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.832434"
                                 y3="4.527465"
                                 z3="0.1616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.506875"
                                 y3="3.783793"
                                 z3="-1.430313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.148287"
                                 y3="4.27474"
                                 z3="-0.381549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.757249"
                                 y3="-2.209782"
                                 z3="0.82149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.934177"
                                 y3="-3.765996"
                                 z3="1.134332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.011015"
                                 y3="-3.113042"
                                 z3="-0.527418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 24 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24N2O/c1-3-5-11(6-4-2)12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,5,6,10,11,8,9,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2;s2;s3s8;s3s9;s5;s6;s12;s13;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H24N2O</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="0.202126"
                                 y3="-1.501796"
                                 z3="-1.488606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.280189"
                                 y3="-0.720504"
                                 z3="0.117574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.053185"
                                 y3="0.158832"
                                 z3="0.329237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.104875"
                                 y3="0.124344"
                                 z3="0.115987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.000953"
                                 y3="1.547074"
                                 z3="-0.522669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
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                                 y3="-0.534419"
                                 z3="-0.131848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.012971"
                                 y3="-0.76669"
                                 z3="-0.469579">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.694315"
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                              </property>
                           </atom>
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                                 z3="-0.438859">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a10"
                                 x3="-2.945698"
                                 y3="0.958993"
                                 z3="0.896372">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.691937"
                                 z3="-0.797501">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.840741"
                                 y3="2.627411"
                                 z3="0.197372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.818604"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="4.019371"
                                 z3="-0.453937">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-2.432151"
                                 z3="0.45522">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.225753"
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                                 y3="1.476717"
                                 z3="-1.584526">
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                              </property>
                           </atom>
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                           </atom>
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                                 y3="-0.779093"
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                           </atom>
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                                 id="a20"
                                 x3="3.282898"
                                 y3="0.196559"
                                 z3="0.105796">
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                           </atom>
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                                 id="a23"
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                                 y3="-2.325856"
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                           </atom>
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                           </atom>
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                                 x3="-2.646259"
                                 y3="1.713553"
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                              </property>
                           </atom>
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                                 id="a27"
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                                 y3="-0.029071"
                                 z3="-1.642756">
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                           </atom>
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                                 id="a28"
                                 x3="-4.432135"
                                 y3="-1.335063"
                                 z3="-1.125389">
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                                 id="a29"
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                           <atom elementType="H"
                                 id="a39"
                                 x3="4.242459"
                                 y3="-2.699803"
                                 z3="-0.609894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 24 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24N2O/c1-3-5-11(6-4-2)12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,5,6,10,11,8,9,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2;s2;s3s8;s3s9;s5;s6;s12;s13;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6572594 0.3597800 0.2630234</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= 9591 NPrTT= 47358 LenC2= 8843 LenP2D= 28583.</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= 198 RedAO= T EigKep= 2.34D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 195 195 MxSgAt= 39 MxSgA2= 39.</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">-655.129236657648</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.083462825130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045773832518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.364547549412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281084724282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.334965563370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029581986042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.477013928905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142048365535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.518891634739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041877705834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519762791706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000871156967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519908249825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145458120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519916863588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008613763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519750233261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000166630327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519750491684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519750530871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519750802985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519750852824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519750853714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519750853774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.519750853841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-655.519750854</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">6.520784515036e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.665380401330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.287407604836e+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=198153703.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138952 IEndB=      138952 NGot=   939524096 MDV=   745310594</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310594 LenY=   745270949</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=  19701 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523504 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=198026029.</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= 19701 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.67D+02 5.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 2.91D+01 1.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 3.45D-02 2.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 7.74D-06 2.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 6.02D-10 2.64D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 1.93D-14 9.03D-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 518 with 120 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 146.69 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">169.690 0.610 145.975 -6.033 5.219 124.418</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">246.838 -0.876 218.468 -24.774 21.802 232.829</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">PT2544.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 11:39:55 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.71818 -14.02684 -13.98849 -9.98573 -9.93988 -9.93108 -9.92453 -9.92386 -9.90607 -9.89471 -9.89391 -9.88337 -9.87967 -9.87889 -9.87207 -0.93290 -0.86157 -0.81580 -0.73666 -0.70154 -0.69702 -0.66707 -0.63804 -0.60114 -0.59255 -0.56878 -0.54363 -0.51877 -0.51327 -0.49170 -0.44618 -0.42739 -0.42561 -0.41233 -0.40985 -0.40528 -0.39724 -0.38603 -0.37744 -0.36946 -0.35414 -0.34859 -0.34201 -0.33646 -0.32598 -0.32203 -0.32072 -0.31676 -0.30843 -0.30402 -0.29255 -0.28746 -0.28588 -0.27254 -0.26715 -0.26435 -0.20903 -0.18984 -0.16897</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.01496 0.06145 0.06593 0.07549 0.08714 0.08961 0.09708 0.10132 0.10801 0.11519 0.12053 0.12411 0.12957 0.13228 0.14024 0.15290 0.15491 0.15732 0.15990 0.16526 0.17043 0.17510 0.17738 0.18021 0.18637 0.18879 0.18980 0.19249 0.20066 0.21078 0.21264 0.21928 0.22472 0.22534 0.23332 0.24148 0.24312 0.24972 0.25429 0.27144 0.27814 0.28254 0.28853 0.29537 0.29916 0.30771 0.31391 0.31595 0.32011 0.33550 0.34066 0.34555 0.35177 0.36140 0.37454 0.37812 0.38347 0.40120 0.40766 0.42315 0.43026 0.43843 0.45675 0.45985 0.47695 0.48192 0.49595 0.50337 0.50506 0.53150 0.54804 0.56456 0.57411 0.58226 0.62350 0.64369 0.66584 0.68772 0.71377 0.73304 0.77009 0.81573 0.83211 0.83534 0.86333 0.88440 0.89817 0.90824 0.93192 0.93386 0.94359 0.94759 0.97495 0.98683 1.00320 1.01556 1.02741 1.03175 1.06213 1.06908 1.06935 1.08457 1.09067 1.09799 1.10826 1.11354 1.12579 1.13221 1.14264 1.18691 1.20349 1.20855 1.22594 1.23319 1.25519 1.26979 1.28898 1.34417 1.38281 1.45857 1.47575 1.50513 1.55373 1.75008 22.43553 22.48207 22.54864 22.56188 22.56528 22.60582 22.62473 22.65098 22.65311 22.67581 22.69611 22.70559 31.48264 31.52494 41.59242</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O N N 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.290143 -0.139057 -0.236681 -0.126027 -0.399949 -0.409849 0.194341 -0.368972 -0.362424 -0.438147 -0.445936 -0.355563 -0.361759 -0.693379 -0.701435 0.180100 0.219528 0.194506 0.228503 0.185329 0.221309 0.213253 0.204454 0.265823 0.224250 0.216417 0.227435 0.225946 0.185491 0.208565 0.178088 0.227871 0.252610 0.217138 0.215808 0.207143 0.203116 0.213346 0.218949</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.290143 -0.139057 0.015929 0.054073 0.014084 0.003983 0.194341 0.065589 0.107853 0.002520 0.007445 0.038494 0.044201 -0.053290 -0.066023</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">-4.54869115e-01 4.88465323e-01 1.30383264e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.69689750e+02 6.09709380e-01 1.45975311e+02 -6.03306641e+00 5.21907807e+00 1.24417883e+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">-15.0356 -9.0175 -0.0006 0.0006 0.0007 10.0967 22.0737 37.8393 42.8712</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">21.1033 37.4090 42.4347 58.4077 68.9702 71.1295 76.4286 138.6865 155.3721 186.1548 226.3941 232.9906 234.9366 263.2512 269.2718 293.6815 307.0703 350.9219 385.6938 411.4416 445.1924 471.9674 514.7779 556.5419 596.9204 664.1443 694.5961 709.9584 734.3366 763.9528 821.0186 834.6589 846.5015 884.0736 890.1257 900.1725 905.1490 934.9527 979.8235 998.3925 1006.9912 1021.0694 1035.5992 1049.2533 1070.6151 1078.6646 1105.0860 1113.8683 1122.2754 1126.9718 1156.4708 1178.4942 1181.8487 1205.9199 1222.3338 1235.5038 1255.4548 1264.6962 1282.1351 1292.2643 1300.1473 1307.0707 1307.9975 1318.4003 1331.9083 1335.5701 1344.4523 1351.9548 1352.6272 1357.0185 1386.6168 1389.7097 1409.3450 1441.2335 1443.1860 1447.4996 1448.0851 1457.9432 1461.1864 1466.5596 1470.8322 1473.7075 1477.2661 1477.5248 1484.0042 1486.5960 1568.5838 2939.6385 2949.8040 2961.1465 2962.2882 2967.0540 2970.7299 2972.9215 2973.7046 2983.1156 2983.8364 2996.2717 3010.4310 3020.6546 3035.7127 3051.4290 3056.9068 3065.7523 3067.9947 3070.9214 3072.4340 3073.9005 3079.4134 3091.4858 3429.8918</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.2329 2.1974 3.0631 3.0065 2.1613 3.6565 2.0465 4.4188 2.7551 2.3517 1.5302 1.2670 1.3103 2.2926 2.8364 3.1706 2.7313 4.3537 1.9061 3.2481 2.8793 3.0425 2.9147 2.3999 2.0214 1.9896 4.5231 1.8377 1.1197 1.5586 1.6112 1.6747 1.7791 1.7079 2.1896 1.8347 1.5619 2.5935 2.3743 2.4022 1.6432 2.5202 2.6960 1.6603 2.6125 1.8428 1.8933 2.3466 2.8927 2.3770 2.1908 1.1300 3.3414 1.6164 1.4263 1.4054 1.4311 1.2918 1.2697 1.1566 1.1305 1.3496 1.3509 1.2714 1.2412 1.4068 1.2907 1.3857 1.4609 1.4106 1.2133 1.2122 2.5393 1.0731 1.1522 1.0995 1.0975 1.1036 1.1065 1.0755 1.0688 1.0650 1.0425 1.0423 1.0681 1.0773 7.3662 1.0702 1.0687 1.0612 1.0609 1.0644 1.0372 1.0781 1.0377 1.0620 1.0619 1.0614 1.0950 1.0943 1.1020 1.1016 1.1024 1.1025 1.0999 1.1004 1.1005 1.0996 1.0944 1.0909 1.0746</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0008 0.0018 0.0032 0.0060 0.0061 0.0109 0.0070 0.0501 0.0392 0.0480 0.0462 0.0405 0.0426 0.0936 0.1212 0.1611 0.1517 0.3159 0.1671 0.3240 0.3362 0.3993 0.4551 0.4380 0.4244 0.5171 1.2857 0.5458 0.3557 0.5359 0.6399 0.6874 0.7511 0.7865 1.0221 0.8759 0.7540 1.3357 1.3430 1.4108 0.9817 1.5481 1.7035 1.0769 1.7643 1.2633 1.3622 1.7154 2.1466 1.7787 1.7264 0.9247 2.7498 1.3850 1.2556 1.2639 1.3290 1.2174 1.2298 1.1380 1.1259 1.3584 1.3617 1.3021 1.2973 1.4784 1.3746 1.4922 1.5748 1.5304 1.3744 1.3794 2.9717 1.3133 1.4140 1.3574 1.3560 1.3821 1.3919 1.3629 1.3623 1.3628 1.3404 1.3407 1.3859 1.4027 10.6785 5.4491 5.4789 5.4824 5.4851 5.5208 5.3929 5.6140 5.4063 5.5680 5.5702 5.6140 5.8471 5.8828 5.9837 6.0432 6.0693 6.1054 6.1000 6.1140 6.1210 6.1218 6.1145 6.1430 7.4481</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">1.0943 0.4069 0.2153 1.4739 0.0651 1.3605 0.3017 2.0491 0.3931 0.2011 1.2377 0.3830 0.5734 9.0226 1.0170 4.8700 2.4007 13.9686 6.9684 1.7389 2.5502 1.9642 2.8882 2.6966 62.0867 175.1137 24.0532 6.1766 9.9216 7.1569 0.6647 0.7509 2.5737 4.9842 1.4066 6.3181 3.6108 2.8275 3.4636 8.3009 8.0420 44.9276 1.4530 7.3464 3.0066 0.6538 18.1466 18.8574 18.2581 10.4700 12.9552 10.8881 2.0522 112.2652 16.5776 26.6994 22.3957 10.5605 8.2651 1.6860 2.7986 1.0028 3.2423 0.3632 4.1113 2.8293 3.9954 4.6994 0.6968 6.4570 8.6218 12.0224 85.6388 2.7117 21.2052 19.7652 18.1572 8.3096 10.8253 0.3223 2.1990 3.5212 11.3811 13.3900 11.7866 13.0842 222.5537 39.5506 69.8333 7.9067 31.8717 45.3252 31.7239 50.2220 29.1249 20.8405 63.9567 44.3423 3.9992 5.5847 44.6714 6.6397 42.8201 49.0796 63.0472 83.2370 53.4386 60.3800 6.4532 28.4235 1.3697</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 7 7 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 1 1 1 1</array>
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               <property>
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                        id="a3"
                        x3="-3.958928"
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                        y3="2.51236"
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                        y3="-1.846247"
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                  <bond atomRefs2="a3 a11" order="S"/>
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                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H24N2O/c1-3-5-11(6-4-2)12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,5,6,10,11,8,9,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2;s2;s3s8;s3s9;s5;s6;s12;s13;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
