<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200693</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.53746"
                        y3="2.84224"
                        z3="-0.17119"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.56804"
                        y3="-0.74345"
                        z3="0.64358"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.58047"
                        y3="1.88356"
                        z3="0.16476"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.33025"
                        y3="-0.03602"
                        z3="-0.21373"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.26335"
                        y3="-0.42269"
                        z3="0.82057"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.73607"
                        y3="-0.07119"
                        z3="0.40167"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.85936"
                        y3="-0.38778"
                        z3="0.19819"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.80428"
                        y3="0.31569"
                        z3="-0.62999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.19329"
                        y3="-0.77316"
                        z3="1.24595"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-7.21215"
                        y3="0.28125"
                        z3="-0.0178"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-8.27829"
                        y3="0.6654"
                        z3="-1.0400"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2765"
                        y3="0.43064"
                        z3="0.61697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09625"
                        y3="-1.88741"
                        z3="0.07512"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5514"
                        y3="0.47873"
                        z3="0.03076"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.35346"
                        y3="-1.85817"
                        z3="-0.52335"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.09458"
                        y3="-0.66636"
                        z3="-0.55481"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.21294"
                        y3="1.84642"
                        z3="-0.00382"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.28889"
                        y3="-0.72058"
                        z3="-1.08365"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.12679"
                        y3="0.97652"
                        z3="-0.61529"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.32155"
                        y3="0.26861"
                        z3="1.68536"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.48601"
                        y3="-1.43196"
                        z3="1.22084"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.7906"
                        y3="0.61567"
                        z3="1.26897"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.95319"
                        y3="-1.08087"
                        z3="0.80171"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.82254"
                        y3="-1.07489"
                        z3="-0.67197"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.66066"
                        y3="0.62631"
                        z3="-0.20806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.76083"
                        y3="-0.36764"
                        z3="-1.50009"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.59888"
                        y3="1.32694"
                        z3="-1.03175"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.0124"
                        y3="-1.79033"
                        z3="1.65953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.15441"
                        y3="-0.07651"
                        z3="2.11961"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.42713"
                        y3="-0.72931"
                        z3="0.38215"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.2648"
                        y3="0.96766"
                        z3="0.85033"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-9.28062"
                        y3="0.63884"
                        z3="-0.59498"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.12433"
                        y3="1.67851"
                        z3="-1.42919"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.28694"
                        y3="-0.01748"
                        z3="-1.89731"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.82215"
                        y3="1.34899"
                        z3="1.04662"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.49356"
                        y3="-2.81242"
                        z3="0.10605"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.75808"
                        y3="-2.77522"
                        z3="-0.97766"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.07643"
                        y3="-0.6422"
                        z3="-1.04722"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.05376"
                        y3="2.78487"
                        z3="0.15544"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.14894"
                        y3="1.0886"
                        z3="0.39888"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <formula concise="C 14 H 23 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23N2O/c1-2-3-4-5-6-7-10-16-11-8-9-13(12-16)14(15)17/h8-9,11-12H,2-7,10,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,6,4,5,7,15,16,9,13,12,14,17,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:40O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s10;s2;s2;s12;s13;s14s15;s1s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s16;s3;s3;/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-8197.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=000200693.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000200693</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">17 9 12 13 17 39 40 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 11 30 31 32 33 34 14 35 15 36 16 17 16 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2149 1.5012 1.3715 1.3823 1.3784 1.0181 1.005 1.5354 1.535 1.1077 1.1081 1.5361 1.1087 1.1083 1.5346 1.1077 1.1075 1.5344 1.1093 1.1104 1.5356 1.1072 1.1073 1.1171 1.1181 1.5261 1.1079 1.108 1.097 1.0962 1.0961 1.404 1.111 1.3927 1.1045 1.3961 1.5197 1.4038 1.1005 1.0987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">9 9 12 17 17 39 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 2 2 2 7 7 28 8 8 8 11 11 30 10 10 10 32 32 33 2 2 14 2 2 15 12 12 16 13 13 16 14 14 15 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">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 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">12 13 13 39 40 40 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 14 35 35 15 36 36 16 17 17 16 37 37 15 38 38 3 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.8513 119.9046 120.2038 118.9444 124.6383 116.0713 111.1336 110.3301 110.2821 109.5647 109.5349 105.857 110.8813 109.3863 109.4511 110.4779 110.5256 105.9945 111.2354 110.1684 110.1959 109.6199 109.6449 105.833 110.16 109.5152 109.4231 110.9335 110.8829 105.8282 111.3777 110.2053 110.1826 109.5987 109.5839 105.7362 110.4426 109.5831 109.4534 110.8045 110.6848 105.7618 111.5803 110.0163 110.0015 109.6238 109.6128 105.8441 111.13 111.8598 111.8745 107.1419 107.1578 107.4111 120.4277 119.2645 120.2968 120.2842 118.2341 121.4809 120.0202 115.8238 124.0039 120.2667 119.4594 120.2724 118.7857 121.1741 120.0337 123.1195 119.921 116.9593</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">12 12 12 13 13 13 9 9 13 13 9 9 12 12 39 39 40 40 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 8 8 8 30 30 30 31 31 31 2 2 35 35 2 2 36 36 12 12 17 17 12 12 16 16 13 13 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">9 9 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">7 28 29 7 28 29 14 35 14 35 15 36 15 36 1 14 1 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 2 28 29 2 28 29 2 28 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 16 17 16 17 16 37 16 37 15 38 15 38 1 3 1 3 14 38 14 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">86.6323 -151.0287 -35.4707 -91.062 31.2771 146.835 -178.6232 0.1711 -0.9359 177.8583 177.9722 -1.7098 0.2862 -179.3958 0.3816 -179.4419 173.349 -6.4746 179.9095 -58.0049 57.7205 58.1683 -179.7461 -64.0207 -58.4198 63.6658 179.3913 179.9688 58.1996 -58.2115 -57.8447 -179.614 63.975 57.8632 -63.9061 179.6829 179.8625 -57.867 57.7155 58.4162 -179.3133 -63.7307 -58.577 63.6935 179.276 179.9864 58.1226 -58.1844 -57.9258 -179.7896 63.9034 57.8468 -64.0169 179.6761 179.9 58.2805 -58.7243 58.4705 -63.149 179.8463 -58.8201 179.5604 62.5556 179.9968 -58.1012 58.1192 -57.7885 64.1135 -179.6661 57.8211 179.7231 -64.0565 -179.9733 -60.2699 60.2933 57.8985 177.6018 -61.8349 -57.8716 61.8318 -177.605 1.3334 177.0291 -177.4484 -1.7526 -0.0297 -179.598 179.6418 0.0734 -1.0605 178.0117 -176.3861 2.6861 -35.3208 144.5088 140.1832 -39.9872 0.421 -178.6621 179.9859 0.9028</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">223</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 8805 LenP2D= 27699.</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= 216 RedAO= T EigKep= 1.14D-03 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 10 out of a maximum of 223</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="114">0.00103 0.00288 0.00295 0.00298 0.00302 0.00308 0.00312 0.00351 0.00420 0.01346 0.01419 0.01615 0.01917 0.01999 0.02021 0.02061 0.02066 0.02109 0.02140 0.02415 0.03438 0.03447 0.03474 0.03498 0.03521 0.03653 0.04122 0.04687 0.04775 0.04781 0.04789 0.04806 0.04821 0.04849 0.05176 0.05511 0.05541 0.08000 0.08226 0.08309 0.08369 0.08378 0.08383 0.09260 0.11970 0.12125 0.12196 0.12233 0.12236 0.12242 0.12691 0.12994 0.15754 0.15948 0.16000 0.16001 0.16017 0.16032 0.16063 0.16144 0.21860 0.21896 0.21904 0.21906 0.21910 0.21957 0.22018 0.22785 0.23288 0.23500 0.23860 0.24681 0.25097 0.25882 0.28873 0.28922 0.28923 0.28948 0.28988 0.29648 0.30499 0.31457 0.31780 0.31870 0.32060 0.32566 0.32673 0.32701 0.32749 0.32783 0.32809 0.32820 0.32828 0.32843 0.32858 0.32877 0.32894 0.33165 0.33363 0.33669 0.33872 0.34088 0.34116 0.34546 0.41892 0.43284 0.44362 0.44911 0.46294 0.47226 0.48207 0.48773 0.49556 0.82209</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.87299027D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00012920 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">2.39345 2.85441 2.58594 2.60293 2.59336 1.93118 1.92444 2.92280 2.92136 2.09669 2.09658 2.92420 2.09628 2.09619 2.92058 2.09735 2.09730 2.91886 2.09368 2.09361 2.92181 2.09761 2.09757 2.08570 2.08559 2.91685 2.09582 2.09590 2.08783 2.09043 2.09047 2.66248 2.06743 2.64658 2.06322 2.67545 2.87828 2.67412 2.06407 2.06787 2.08120 2.09273 2.10760 2.05067 2.17382 2.05720 1.96669 1.91244 1.90940 1.90738 1.90597 1.85882 1.95742 1.90392 1.90709 1.91512 1.91634 1.86141 1.97193 1.90933 1.91045 1.90515 1.90673 1.85669 1.93703 1.91377 1.91051 1.91716 1.91355 1.87063 1.97281 1.91144 1.90986 1.90553 1.90474 1.85578 1.95104 1.87665 1.87520 1.93764 1.93322 1.88730 1.96947 1.90667 1.90580 1.91150 1.91143 1.85548 1.94323 1.93936 1.93956 1.87979 1.87978 1.87928 2.11791 2.07429 2.09095 2.09885 2.03858 2.14575 2.06734 2.00003 2.21536 2.08951 2.07810 2.11557 2.08507 2.12287 2.07513 2.15425 2.07510 2.05383 1.46549 -2.68681 -0.65894 -1.61477 0.51612 2.54398 -3.09427 0.03780 -0.01455 3.11753 3.08649 -0.05653 0.00718 -3.13585 -0.01215 3.12809 3.06935 -0.07359 3.14067 -1.01720 1.01159 1.01300 3.13832 -1.11607 -1.01881 1.10651 3.13531 3.12387 0.99773 -1.03035 -1.02880 3.12825 1.10017 0.99821 -1.12792 3.12718 3.11139 -1.05060 0.99688 0.99249 3.11369 -1.12201 -1.04801 1.07319 3.12067 -3.13981 1.01463 -1.01322 -1.01132 -3.14007 1.11527 1.01232 -1.11643 3.13891 -3.13975 1.04793 -1.04910 1.02422 -1.07128 3.11487 -1.02703 -3.12253 1.06362 3.13552 -1.01698 1.00555 -1.01560 1.11508 3.13761 1.00606 3.13674 -1.12392 -3.14112 -1.04573 1.04655 1.01410 3.10949 -1.08141 -1.01431 1.08108 -3.10982 0.01228 3.12410 -3.11971 -0.00788 0.00208 -3.13965 -3.13799 0.00346 -0.00296 3.12179 -3.11069 0.01406 -0.16604 2.97684 2.94281 -0.19749 -0.00401 -3.12922 3.13772 0.01251</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000026 0.000003 0.000587 0.000129</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">-4.288620e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">17 9 12 13 17 39 40 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 11 30 31 32 33 34 14 35 15 36 16 17 16 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2666 1.5105 1.3684 1.3774 1.3723 1.0219 1.0184 1.5467 1.5459 1.1095 1.1095 1.5474 1.1093 1.1093 1.5455 1.1099 1.1098 1.5446 1.1079 1.1079 1.5462 1.11 1.11 1.1037 1.1036 1.5435 1.1091 1.1091 1.1048 1.1062 1.1062 1.4089 1.094 1.4005 1.0918 1.4158 1.5231 1.4151 1.0923 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">9 9 12 17 17 39 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 2 2 2 7 7 28 8 8 8 11 11 30 10 10 10 32 32 33 2 2 14 2 2 15 12 12 16 13 13 16 14 14 15 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">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 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">12 13 13 39 40 40 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 14 35 35 15 36 36 16 17 17 16 37 37 15 38 38 3 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.2441 119.9047 120.7564 117.4949 124.5509 117.8686 112.6833 109.5745 109.4008 109.2848 109.2042 106.5026 112.152 109.0866 109.2684 109.7282 109.7984 106.6507 112.9834 109.3967 109.4606 109.1568 109.2476 106.3806 110.9835 109.6508 109.4643 109.8453 109.6381 107.1791 113.0336 109.5177 109.4268 109.1788 109.1336 106.3286 111.7864 107.524 107.4408 111.0184 110.7654 108.1343 112.8421 109.2441 109.1945 109.5207 109.5167 106.3114 111.3386 111.1169 111.1283 107.7038 107.7037 107.6749 121.3474 118.848 119.8024 120.2555 116.8019 122.9426 118.45 114.5935 126.931 119.7204 119.0665 121.2132 119.4656 121.6314 118.8962 123.4296 118.8946 117.6758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">12 12 12 13 13 13 9 9 13 13 9 9 12 12 39 39 40 40 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 8 8 8 30 30 30 31 31 31 2 2 35 35 2 2 36 36 12 12 17 17 12 12 16 16 13 13 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">9 9 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">7 28 29 7 28 29 14 35 14 35 15 36 15 36 1 14 1 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 2 28 29 2 28 29 2 28 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 16 17 16 17 16 37 16 37 15 38 15 38 1 3 1 3 14 38 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">83.9663 -153.9428 -37.7546 -92.5196 29.5713 145.7595 -177.2888 2.166 -0.8337 178.6212 176.8431 -3.2389 0.4112 -179.6708 -0.6963 179.2265 175.8608 -4.2164 179.947 -58.2815 57.9601 58.0409 179.8123 -63.946 -58.3733 63.3982 179.6398 178.9844 57.1657 -59.0347 -58.9459 179.2354 63.035 57.1934 -64.6253 179.1743 178.2694 -60.1947 57.1171 56.8656 178.4014 -64.2867 -60.0465 61.4893 178.8012 -179.8979 58.134 -58.0533 -57.9444 -179.9125 63.9002 58.0016 -63.9665 179.8462 -179.8945 60.0422 -60.1091 58.6837 -61.3796 178.4691 -58.8446 -178.9079 60.9408 179.6522 -58.2686 57.6136 -58.1897 63.8895 179.7717 57.643 179.7222 -64.3956 -179.9727 -59.9161 59.9631 58.1038 178.1605 -61.9603 -58.1156 61.941 -178.1798 0.7035 178.998 -178.7462 -0.4518 0.1189 -179.8889 -179.7938 0.1983 -0.1694 178.8655 -178.2292 0.8056 -9.5132 170.5604 168.6108 -11.3156 -0.2298 -179.2912 179.7782</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.537463"
                                 y3="2.842238"
                                 z3="-0.171185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.568043"
                                 y3="-0.74345"
                                 z3="0.643576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.580473"
                                 y3="1.883557"
                                 z3="0.164762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.330249"
                                 y3="-0.036016"
                                 z3="-0.213729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.263346"
                                 y3="-0.422686"
                                 z3="0.820565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.73607"
                                 y3="-0.071188"
                                 z3="0.401668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.859358"
                                 y3="-0.387778"
                                 z3="0.198189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.804283"
                                 y3="0.315692"
                                 z3="-0.62999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.193285"
                                 y3="-0.773161"
                                 z3="1.24595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.212149"
                                 y3="0.281246"
                                 z3="-0.017798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.278291"
                                 y3="0.6654"
                                 z3="-1.0400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.276495"
                                 y3="0.430642"
                                 z3="0.616965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.096247"
                                 y3="-1.887407"
                                 z3="0.075117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.551396"
                                 y3="0.478727"
                                 z3="0.030764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.353465"
                                 y3="-1.858174"
                                 z3="-0.523349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.094579"
                                 y3="-0.666362"
                                 z3="-0.554805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.212939"
                                 y3="1.846418"
                                 z3="-0.003821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.288888"
                                 y3="-0.720576"
                                 z3="-1.083653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.126789"
                                 y3="0.976515"
                                 z3="-0.615292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.321552"
                                 y3="0.26861"
                                 z3="1.685362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.486007"
                                 y3="-1.431956"
                                 z3="1.220842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.790599"
                                 y3="0.615669"
                                 z3="1.268974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.953186"
                                 y3="-1.080869"
                                 z3="0.801707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.822539"
                                 y3="-1.074887"
                                 z3="-0.67197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.660663"
                                 y3="0.626308"
                                 z3="-0.208061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.76083"
                                 y3="-0.367637"
                                 z3="-1.500086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.598884"
                                 y3="1.326936"
                                 z3="-1.031752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.012396"
                                 y3="-1.790332"
                                 z3="1.659531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.154414"
                                 y3="-0.076508"
                                 z3="2.11961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.427129"
                                 y3="-0.72931"
                                 z3="0.382154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.264804"
                                 y3="0.967658"
                                 z3="0.850327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.280624"
                                 y3="0.638841"
                                 z3="-0.594977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.124334"
                                 y3="1.678513"
                                 z3="-1.429191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.286943"
                                 y3="-0.017483"
                                 z3="-1.897308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.822148"
                                 y3="1.348987"
                                 z3="1.046616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.49356"
                                 y3="-2.812422"
                                 z3="0.106052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.75808"
                                 y3="-2.775219"
                                 z3="-0.977661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.076428"
                                 y3="-0.642202"
                                 z3="-1.04722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.053756"
                                 y3="2.784869"
                                 z3="0.155436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.148942"
                                 y3="1.088598"
                                 z3="0.398881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 23 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23N2O/c1-2-3-4-5-6-7-10-16-11-8-9-13(12-16)14(15)17/h8-9,11-12H,2-7,10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,6,4,5,7,15,16,9,13,12,14,17,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:40O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s10;s2;s2;s12;s13;s14s15;s1s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0911985 0.1123637 0.1056104</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="216">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">40  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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="216">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13247 0.85920 0.97561 0.84360 1.23242 1.14674 1.02415 0.36908 0.25350 0.35017 1.15933 0.83090 0.84944 0.68432 1.02064 1.00938 1.02204 0.14324 0.01302 0.30701 1.15911 0.83132 0.82756 0.72557 0.97113 1.01366 1.16672 0.16382 0.25225 0.50660 1.17429 0.81420 0.72393 0.62189 0.86705 0.91778 0.87727 0.06003 0.20721 0.13190 1.17428 0.81421 0.72333 0.62712 0.84430 0.92423 0.89532 0.03355 0.20237 0.13929 1.17429 0.81421 0.72427 0.61651 0.85807 0.91720 0.88769 0.04723 0.20085 0.14202 1.17429 0.81419 0.72594 0.62421 0.86136 0.92851 0.87565 0.05395 0.21566 0.11032 1.17429 0.81423 0.72514 0.60940 0.86750 0.91431 0.87908 0.04668 0.19490 0.13509 1.17437 0.81413 0.73726 0.69228 0.72893 0.97957 0.91128 0.01439 0.25808 0.12031 1.17428 0.81427 0.72458 0.60228 0.85825 0.91651 0.88711 0.05698 0.18937 0.13513 1.17422 0.81434 0.72588 0.67620 0.90242 0.92072 0.89822 0.18737 0.22093 0.18246 1.17441 0.81397 0.76744 0.55681 0.89323 0.87808 0.80095 0.06211 0.13194 0.16093 1.17442 0.81415 0.77223 0.48044 0.92285 0.87231 0.78262 0.07208 0.09171 0.14208 1.17436 0.81388 0.76342 0.45511 0.89157 0.92479 0.79533 -0.08135 -0.10087 0.11025 1.17438 0.81409 0.75992 0.54310 0.88390 0.95040 0.78784 -0.00853 0.08924 0.17490 1.17442 0.81397 0.76316 0.56133 0.92485 0.90745 0.77189 0.19362 -0.02331 0.17212 1.17444 0.81405 0.79160 0.21044 0.86515 0.89478 0.77001 0.04723 0.10969 0.15351 0.51391 0.27816 0.51356 0.27560 0.51254 0.27113 0.51293 0.27266 0.51411 0.28323 0.51425 0.28433 0.51103 0.25420 0.51024 0.24682 0.51443 0.28970 0.51428 0.28862 0.50426 0.23890 0.50335 0.23385 0.51450 0.28636 0.51442 0.28580 0.51407 0.25787 0.51452 0.27035 0.51460 0.27085 0.49316 0.18088 0.50121 0.20294 0.50233 0.21873 0.50563 0.19770 0.48220 0.14454 0.49645 0.16720</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">10.9094 -4.6902 2.1126</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.0613</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.2921 -93.4239 -99.0259</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9368 -0.1841 3.9561</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">50.6219 -22.5100 -28.1119 -3.9368 -0.1841 3.9561</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">478.2549 -79.2380 -10.7690 73.9002 27.0333 -7.2770 45.1052 -13.2274 -2.8648 18.3849</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8976.0054 -1010.2491 -384.7643 282.3663 -183.2795 -186.6363 50.1533 -189.5139 32.6230 -1919.6233 -2071.1736 -231.0051 103.1891 -63.3728 -48.8273</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.445651"
                                 y3="2.857613"
                                 z3="0.469268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.623843"
                                 y3="-0.804925"
                                 z3="0.720649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.50288"
                                 y3="2.016994"
                                 z3="-0.21177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.330803"
                                 y3="-0.061004"
                                 z3="-0.21322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.258457"
                                 y3="-0.490958"
                                 z3="0.815098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.762941"
                                 y3="-0.099105"
                                 z3="0.367625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.830341"
                                 y3="-0.449609"
                                 z3="0.220728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.837752"
                                 y3="0.353247"
                                 z3="-0.646648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.221778"
                                 y3="-0.841786"
                                 z3="1.281393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.270346"
                                 y3="0.317979"
                                 z3="-0.066102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.339207"
                                 y3="0.778667"
                                 z3="-1.079903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.29797"
                                 y3="0.385352"
                                 z3="0.683661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.180743"
                                 y3="-1.946691"
                                 z3="0.188213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.585117"
                                 y3="0.481464"
                                 z3="0.118793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.454206"
                                 y3="-1.90572"
                                 z3="-0.3932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.169767"
                                 y3="-0.685436"
                                 z3="-0.429826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.182545"
                                 y3="1.882404"
                                 z3="0.137423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.278571"
                                 y3="-0.721702"
                                 z3="-1.103041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.108771"
                                 y3="0.965896"
                                 z3="-0.569704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.315528"
                                 y3="0.176511"
                                 z3="1.699282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.486173"
                                 y3="-1.515242"
                                 z3="1.174864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.813702"
                                 y3="0.550498"
                                 z3="1.266093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.995012"
                                 y3="-1.128325"
                                 z3="0.712013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.766864"
                                 y3="-1.138488"
                                 z3="-0.644674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.61678"
                                 y3="0.570019"
                                 z3="-0.156325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.793296"
                                 y3="-0.29384"
                                 z3="-1.547438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.610005"
                                 y3="1.383593"
                                 z3="-0.991014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.041601"
                                 y3="-1.863134"
                                 z3="1.658957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.190196"
                                 y3="-0.147947"
                                 z3="2.139079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.501685"
                                 y3="-0.711988"
                                 z3="0.273997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.314014"
                                 y3="0.961207"
                                 z3="0.836371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.352019"
                                 y3="0.74427"
                                 z3="-0.639807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.15194"
                                 y3="1.817007"
                                 z3="-1.412278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.340801"
                                 y3="0.133489"
                                 z3="-1.978503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.816823"
                                 y3="1.277509"
                                 z3="1.09533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.584343"
                                 y3="-2.859271"
                                 z3="0.247777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.876446"
                                 y3="-2.822254"
                                 z3="-0.811177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.15874"
                                 y3="-0.666217"
                                 z3="-0.897783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.897636"
                                 y3="2.959609"
                                 z3="-0.210032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.126525"
                                 y3="1.240115"
                                 z3="-0.422971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 23 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23N2O/c1-2-3-4-5-6-7-10-16-11-8-9-13(12-16)14(15)17/h8-9,11-12H,2-7,10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,6,4,5,7,15,16,9,13,12,14,17,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:40O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s10;s2;s2;s12;s13;s14s15;s1s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.098337 0.000000 2.324359 4.886672 0.000000 7.409753 5.096473 9.074802 0.000000 6.623396 3.896119 8.220865 1.546682 0.000000 8.725452 6.435357 10.497650 1.545915 2.574145 0.000000 5.411433 2.529662 6.810350 2.567418 1.547417 3.950921 0.000000 9.679809 7.673738 11.470270 2.577646 3.957365 1.545507 5.145005 0.000000 4.973777 1.510489 6.188069 3.932470 2.547955 5.121911 1.544593 6.470189 0.000000 11.025831 8.999249 12.886550 3.960464 5.152662 2.578596 6.491928 1.546158 7.700177 0.000000 12.066682 10.247541 13.924456 5.151728 6.494497 3.956703 7.719026 2.574096 9.027295 1.543531 0.000000 2.734083 1.368420 3.706144 5.717229 4.641790 7.084563 3.270749 8.243829 2.484698 9.597882 10.789549 0.000000 4.975975 1.377409 5.187233 5.839015 4.713665 7.187525 3.362876 8.383493 2.500680 9.721959 10.940979 2.386972 0.000000 2.405903 2.421492 2.478899 6.945102 5.964713 8.371920 4.513707 9.454776 3.796666 10.858268 11.988106 1.408922 2.805891 0.000000 4.840792 2.408867 4.429184 7.033614 6.008000 8.447735 4.566674 9.565963 3.792731 10.957548 12.114540 2.783079 1.400510 2.444979 0.000000 3.726380 2.796355 3.021236 7.529634 6.550551 8.987380 5.047764 10.063613 4.305732 11.489792 12.611131 2.426946 2.434945 1.415787 1.415084 0.000000 1.266558 3.756174 1.372346 7.768538 6.897724 9.165211 5.529399 10.166585 4.941412 11.561036 12.629109 2.468029 4.321083 1.523122 3.893831 2.629778 0.000000 7.778099 5.231294 9.241683 1.109519 2.184750 2.180330 2.796467 2.813043 4.237026 4.253286 5.278416 5.959504 5.742129 7.074652 6.872850 7.478789 7.999274 0.000000 6.900616 5.215213 8.682940 1.109460 2.182461 2.179241 2.796369 2.797963 4.217444 4.241712 5.258594 5.580394 6.085767 6.746616 7.165892 7.464823 7.382636 1.777995 0.000000 6.472436 4.176072 8.256331 2.178269 1.109302 2.799840 2.187219 4.235645 2.765769 5.261826 6.661169 4.728579 5.196899 6.116253 6.481049 6.880051 6.897422 3.096328 2.529953 0.000000 7.403126 4.195604 8.844457 2.180592 1.109253 2.800134 2.188088 4.247615 2.792471 5.271527 6.678622 5.171224 4.789544 6.477861 6.156250 6.896749 7.555931 2.538986 3.096318 1.779371 0.000000 8.612469 6.601262 10.524568 2.182038 2.795944 1.109867 4.237943 2.178570 5.224437 2.804266 4.240866 7.137392 7.504667 8.477099 8.783198 9.225312 9.164078 3.096436 2.539586 2.562887 3.113357 0.000000 9.337635 6.626757 10.997825 2.182848 2.811690 1.109844 4.248118 2.179731 5.255588 2.806137 4.246318 7.448464 7.241240 8.749968 8.556585 9.246250 9.675857 2.530995 3.096202 3.139575 2.580350 1.777168 0.000000 5.912274 2.773238 7.032365 2.814411 2.185196 4.251318 1.107928 5.285753 2.185219 6.689643 7.823380 3.671481 3.167851 4.706045 4.297595 4.962030 5.850993 2.586984 3.149378 3.101889 2.531538 4.783367 4.440489 0.000000 4.704020 2.771271 6.288644 2.786996 2.182759 4.232364 1.107889 5.248424 2.182523 6.658949 7.780257 3.038987 3.778712 4.211825 4.770568 4.956007 4.984192 3.106436 2.556877 2.546344 3.100807 4.431456 4.775699 1.783257 0.000000 9.967793 7.772990 11.607220 2.810378 4.256233 2.183350 5.270825 1.110009 6.669606 2.179531 2.801878 8.420670 8.326445 9.556780 9.457628 10.033196 10.348536 2.589284 3.122431 4.780930 4.454189 3.096525 2.537467 5.176237 5.429343 0.000000 9.290321 7.749062 11.158164 2.808307 4.243685 2.182158 5.260621 1.109987 6.642729 2.178928 2.796851 8.144758 8.554363 9.305685 9.661102 10.011981 9.869966 3.143311 2.570632 4.421348 4.780439 2.534301 3.096490 5.471459 5.127466 1.776791 0.000000 5.940402 2.122196 6.955615 4.257444 2.808066 5.278538 2.197007 6.692903 1.103707 7.822893 9.204260 3.331380 2.597306 4.519486 3.982341 4.774070 5.787188 4.467107 4.784891 3.117344 2.597117 5.436352 5.177270 2.546653 3.106276 6.840298 7.035925 0.000000 4.734940 2.121063 6.199845 4.235363 2.804725 5.260608 2.193757 6.659401 1.103647 7.793561 9.163578 2.616364 3.317173 4.000401 4.489540 4.767091 4.905895 4.782560 4.411500 2.564633 3.156289 5.127272 5.466630 3.105869 2.536842 7.029499 6.766493 1.787307 0.000000 11.516264 9.136924 13.296692 4.249402 5.275707 2.808043 6.676713 2.179675 7.789966 1.109062 2.180950 9.869407 9.761211 11.151931 11.040910 11.692684 11.969576 4.441960 4.777533 5.451338 5.158694 3.131035 2.578488 6.810556 7.016454 2.532008 3.093568 7.755283 7.934841 0.000000 10.931675 9.111415 12.902947 4.244116 5.260027 2.802134 6.663890 2.179062 7.761249 1.109101 2.180928 9.630428 9.951200 10.933257 11.210962 11.670129 11.554566 4.783126 4.434088 5.132760 5.436489 2.570001 3.124000 7.033305 6.781697 3.093585 2.534046 7.922034 7.696780 1.775124 0.000000 13.018319 11.167828 14.915464 6.089786 7.345826 4.773452 8.647824 3.535961 9.892633 2.200960 1.104833 11.730415 11.871457 12.962022 13.079858 13.598782 13.604553 6.265016 6.247574 7.436794 7.452400 4.926087 4.931282 8.789181 8.750344 3.816540 3.812447 10.016136 9.978583 2.525760 2.525793 0.000000 11.795219 10.343589 13.708950 5.311123 6.709772 4.280754 7.836457 2.843281 9.189352 2.199200 1.106206 10.753753 11.112665 11.911605 12.231102 12.611578 12.431628 5.503670 5.183423 6.814451 7.063858 4.463357 4.811838 7.991465 7.740221 3.168145 2.612803 9.492630 9.277090 3.108404 2.547732 1.785404 0.000000 12.342321 10.366300 14.082487 5.315462 6.722280 4.284799 7.847524 2.843833 9.213894 2.199361 1.106227 10.969685 10.941878 12.113928 12.074509 12.632631 12.820689 5.208067 5.481948 7.059169 6.851182 4.810586 4.474970 7.794970 7.948043 2.618819 3.161509 9.353197 9.476898 2.548079 3.108524 1.785419 1.786200 0.000000 2.354095 2.124655 3.980247 5.477405 4.451282 6.761503 3.279534 7.904509 2.658985 9.211203 10.398337 1.094037 3.369090 2.171215 3.876815 3.422806 2.622999 5.898536 5.208735 4.318944 5.130454 6.672448 7.234367 3.942093 2.826589 8.207757 7.715041 3.651401 2.401511 9.563852 9.139983 11.315391 10.293463 10.674013 0.000000 6.016335 2.108437 6.272486 5.674634 4.549491 6.922492 3.411437 8.136815 2.644842 9.412702 10.652425 3.350647 1.091807 3.896183 2.194653 3.445160 5.407986 5.481044 6.109459 5.150905 4.385773 7.321097 6.819062 3.047250 4.094908 8.014598 8.443645 2.315981 3.587749 9.336349 9.701713 11.548910 10.927880 10.602897 4.229106 0.000000 5.838323 3.389739 5.140321 7.741221 6.761417 9.134776 5.371045 10.221376 4.653784 11.604619 12.738172 3.874902 2.154252 3.444455 1.092257 2.190310 4.809089 7.462693 7.949946 7.323629 6.792317 9.550350 9.159273 4.941975 5.667930 10.021920 10.378548 4.661278 5.426267 11.622938 11.927086 13.701889 12.906050 12.623795 4.968387 2.525172 0.000000 4.149805 3.890252 2.790818 8.538574 7.614427 10.018116 6.096481 11.046502 5.399373 12.495700 13.576282 3.433769 3.418694 2.197018 2.167120 1.094267 2.918917 8.439990 8.433455 7.957362 7.966267 10.276787 10.290951 5.949781 5.952703 10.977605 10.962495 5.844197 5.846159 12.714618 12.697456 14.581432 13.550104 13.566323 4.349595 4.347196 2.510035 0.000000 2.546386 5.770891 1.021938 9.710210 8.915108 11.105734 7.554733 12.029259 6.992161 13.431108 14.429167 4.514762 6.168117 3.405447 5.447506 4.039825 2.054904 9.927351 9.231447 8.879593 9.603670 11.077703 11.670954 7.835743 6.939066 12.208664 11.641287 7.813137 6.910145 13.901680 13.402845 15.415720 14.147138 14.623527 4.602875 7.257647 6.154390 3.763718 0.000000 3.255684 5.075845 1.018372 9.548714 8.650858 10.999956 7.188011 11.999187 6.488852 13.433311 14.487991 4.075916 5.108666 2.706994 4.127765 2.745303 2.122648 9.631565 9.240531 8.769462 9.182790 11.091306 11.427436 7.295596 6.781761 12.070608 11.751144 7.140790 6.612928 13.784940 13.502289 15.488002 14.324318 14.592732 4.569482 6.155183 4.660085 2.190012 1.747682 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0313616 0.1114131 0.1042323</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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 8763 LenP2D= 27578.</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= 216 RedAO= T EigKep= 1.09D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40.</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">-730.413585948550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.383643357870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029942590681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.485009211854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101365853984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.468620523156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.016388688698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.726050670170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.257430147015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.719964150875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006086519295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.809539251823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089575100947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.823064540633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013525288811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824437609552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001373068919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824806939465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000369329912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824858106170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051166706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824872584277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014478106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824916368295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043784018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824912976475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003391820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824917050643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004074168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824917174712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824917182965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824917197456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824917197575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824917197620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.824917197629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-730.824917198</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.274568597103e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.905338511202e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.335452409505e+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=279905004.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161190 IEndB=      161190 NGot=   402653184 MDV=   127857229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857229 LenY=   127810132</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.29206988e+00 -1.84526496e+00 8.31175760e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043580209 0.057109746 -0.008403149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004857823 -0.003005447 0.004733688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000878000 0.001624492 -0.001387187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000857228 -0.000457895 0.002904023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455925 0.000426272 -0.000927246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339128 0.001202346 -0.004032281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001301506 0.001381021 -0.002330585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002247850 -0.000812992 0.004148425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003727927 -0.001488040 0.009350360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001069565 0.000039323 0.000335476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007565349 0.000609722 0.000743903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006319581 0.006542373 0.003279401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008798810 -0.006396789 0.002229985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001989949 0.012926475 0.004728939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004833217 -0.013475473 -0.007960195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010407894 -0.005315612 -0.004430732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039419085 -0.045559350 0.008416650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000201957 -0.001695543 0.000073556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435700 0.001073933 0.001024159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626075 0.001054460 -0.000351789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000367995 -0.001089959 -0.000818965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000452391 0.001607673 0.000167343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000153432 -0.001667929 -0.000682247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000889964 -0.001256313 0.001904266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000953976 -0.000746931 0.002475141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001602 -0.002000898 -0.000423815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328754 0.001787840 0.000714862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004456746 0.005401041 -0.005727113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003468959 -0.002898042 -0.008279981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000901063 -0.001107752 -0.000315899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001097242 0.000881980 0.000236907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005457721 0.000024815 0.001782666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001957530 0.006031221 -0.001832010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000923008 -0.004534322 -0.004799446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002617537 -0.010771919 -0.004034061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002106264 0.008764361 0.002029443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003541287 0.003492227 0.002480427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002508998 0.000152603 0.001629220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001622894 0.004509635 -0.001651169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005233712 -0.012362355 0.002999032</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057109746</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009514069</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833317761642</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833327682556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009920914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833327568412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833327718225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833327739877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833327743858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833327743932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833327743953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-730.833327744</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.270599170274e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.891026698496e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.328551496857e+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=279905004.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161190 IEndB=      161190 NGot=   402653184 MDV=   127857229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857229 LenY=   127810132</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.876939 -14.273927 -14.163633 -10.156489 -10.142212 -10.137314 -10.112936 -10.112512 -10.104739 -10.101864 -10.036566 -10.006508 -9.983176 -9.966113 -9.953901 -9.947511 -9.932310 -1.109625 -1.091815 -0.972949 -0.942023 -0.901478 -0.865874 -0.813797 -0.793502 -0.782058 -0.758758 -0.734777 -0.703592 -0.688363 -0.663532 -0.644161 -0.641895 -0.634882 -0.610415 -0.599989 -0.585710 -0.579270 -0.576246 -0.575158 -0.556569 -0.534482 -0.521178 -0.511989 -0.508579 -0.492940 -0.483497 -0.477877 -0.464873 -0.451464 -0.447989 -0.436982 -0.426135 -0.416740 -0.411291 -0.406373 -0.386920 -0.375541 -0.369470 -0.358893 -0.350301 -0.347335 -0.337705 -0.336674 -0.270147 -0.247885 -0.161660 -0.102172 -0.083751 -0.078304 -0.059254 -0.050546 -0.040871 -0.034400 -0.029558 -0.018475 -0.009099 -0.001404 0.010306 0.016841 0.022327 0.029626 0.041615 0.042547 0.051350 0.052968 0.055544 0.066608 0.070053 0.073311 0.077808 0.086918 0.094979 0.096731 0.098020 0.103143 0.113027 0.116038 0.117502 0.126555 0.129512 0.130700 0.134255 0.139013 0.143813 0.149838 0.159909 0.163169 0.170077 0.173109 0.178440 0.182040 0.184894 0.195974 0.205926 0.207302 0.213322 0.215108 0.224940 0.226112 0.229937 0.237480 0.239041 0.246784 0.261522 0.264185 0.270149 0.276752 0.290178 0.295429 0.298811 0.313914 0.321647 0.332625 0.338735 0.361774 0.368782 0.374682 0.387358 0.390025 0.395350 0.404107 0.420451 0.424706 0.433663 0.444140 0.456007 0.462551 0.480842 0.491548 0.499438 0.559172 0.574048 0.607008 0.636468 0.665203 0.666989 0.698283 0.710032 0.725453 0.748047 0.759217 0.771916 0.787104 0.791617 0.823526 0.834308 0.844394 0.858900 0.874991 0.882088 0.888130 0.903975 0.915292 0.932170 0.938416 0.950479 0.957552 0.987000 1.014863 1.030295 1.031418 1.040723 1.045329 1.057195 1.081233 1.085190 1.088739 1.118791 1.151422 1.163970 1.173747 1.227990 1.236973 1.243898 1.316476 1.333111 1.437533 1.553163 22.133651 22.295234 22.361509 22.378256 22.405061 22.435387 22.482567 22.488125 22.521344 22.543174 22.549703 22.575482 22.601259 22.612269 31.268802 31.319912 41.413841</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.117365 22.045342 22.045539 15.957447 15.955146 15.953496 15.954008 15.953809 15.954422 15.957352 15.957362 15.958000 15.958020 15.958070 15.958282 15.958855 15.957614 1.926482 2.470909 2.121655 1.623053 1.724885 1.482198 1.417366 1.654424 1.427522 1.506229 1.423961 1.655793 1.438724 1.205126 1.331476 1.483680 1.401690 1.452112 1.325496 1.263701 1.340035 1.381645 1.226289 1.083091 1.589280 1.282893 1.452910 0.936892 1.280172 2.279801 0.944864 1.198507 1.215732 1.075998 1.145000 1.296558 1.056022 1.276884 1.195417 1.046868 1.167031 2.028675 1.054924 2.388750 1.227449 1.390791 1.030870 1.703960 1.581786 1.990631 1.516447 1.975685 1.585753 1.388273 1.409054 1.237571 1.282116 1.464211 1.386465 1.121701 1.478551 1.291112 1.347098 1.449292 1.140310 1.053713 1.475478 1.157169 1.361566 1.175279 1.205238 1.345088 1.416971 1.225991 1.339501 1.229336 1.351033 1.161241 1.386345 1.285317 1.259525 1.371990 1.234241 1.024496 1.380915 1.405532 1.337080 1.302528 1.590886 1.693406 1.460817 1.554046 1.471752 1.627802 1.499373 1.746716 1.660679 1.810583 1.753447 1.380001 1.544749 1.306651 1.697273 1.557153 1.204336 2.182613 1.537249 1.835162 1.518171 1.522239 1.927027 1.993117 1.679528 2.096387 1.730531 2.087686 2.175457 2.508132 2.136707 2.155267 1.989007 2.382662 1.877841 2.139619 2.392325 2.532001 2.569477 2.396616 2.327968 1.256830 1.962402 2.102823 2.258308 2.028858 1.748828 2.230910 2.432166 2.216577 2.338759 2.618616 2.737751 2.692554 2.885517 2.661806 2.971790 2.775885 3.020619 2.804151 3.018467 3.078021 2.952446 2.913088 3.088032 2.451741 2.997802 2.928912 2.967718 3.083562 3.026284 2.538348 2.706246 2.685058 2.526311 2.610493 2.587163 2.575280 2.682352 2.726574 2.565150 2.555184 2.557384 2.580596 2.762254 3.016755 3.153914 2.968869 2.776885 2.903514 3.416431 2.909225 2.797074 5.099508 57.407550 57.407357 57.410566 57.400592 57.400380 57.409754 57.410408 57.397254 57.403764 57.386679 57.392158 57.387766 57.380683 57.370429 80.071397 80.073648 105.845069</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.270599170274D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2484.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 21:28:44 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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.186931 -0.039326 -0.617735 -0.395551 -0.378003 -0.382338 -0.384063 -0.360620 -0.430592 -0.358779 -0.702773 -0.239866 -0.124889 0.253497 -0.169226 -0.259501 0.169109 0.207930 0.210837 0.216328 0.214407 0.202658 0.201417 0.234779 0.242939 0.195868 0.197101 0.256844 0.262803 0.199131 0.199776 0.228062 0.215126 0.214546 0.325967 0.295847 0.278940 0.296666 0.373262 0.336355</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.13731 -10.11294 -10.11251 -10.10474 -10.10186 -10.03657 -10.00651 -9.98318 -9.96611 -9.95390 -9.94751 -9.93231 -1.10962 -1.09181 -0.97295 -0.94202 -0.90148 -0.86587 -0.81380 -0.79350 -0.78206 -0.75876 -0.73478 -0.70359 -0.68836 -0.66353 -0.64416 -0.64190 -0.63488 -0.61042 -0.59999 -0.58571 -0.57927 -0.57625 -0.57516 -0.55657 -0.53448 -0.52118 -0.51199 -0.50858 -0.49294 -0.48350 -0.47788 -0.46487 -0.45146 -0.44799 -0.43698 -0.42614 -0.41674 -0.41129 -0.40637 -0.38692 -0.37554 -0.36947 -0.35889 -0.35030 -0.34734 -0.33770 -0.33667</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.27015 -0.24788 -0.16166 -0.10217 -0.08375 -0.07830 -0.05925 -0.05055 -0.04087 -0.03440 -0.02956 -0.01848 -0.00910 -0.00140 0.01031 0.01684 0.02233 0.02963 0.04162 0.04255 0.05135 0.05297 0.05554 0.06661 0.07005 0.07331 0.07781 0.08692 0.09498 0.09673 0.09802 0.10314 0.11303 0.11604 0.11750 0.12655 0.12951 0.13070 0.13426 0.13901 0.14381 0.14984 0.15991 0.16317 0.17008 0.17311 0.17844 0.18204 0.18489 0.19597 0.20593 0.20730 0.21332 0.21511 0.22494 0.22611 0.22994 0.23748 0.23904 0.24678 0.26152 0.26419 0.27015 0.27675 0.29018 0.29543 0.29881 0.31391 0.32165 0.33262 0.33874 0.36177 0.36878 0.37468 0.38736 0.39003 0.39535 0.40411 0.42045 0.42471 0.43366 0.44414 0.45601 0.46255 0.48084 0.49155 0.49944 0.55917 0.57405 0.60701 0.63647 0.66520 0.66699 0.69828 0.71003 0.72545 0.74805 0.75922 0.77192 0.78710 0.79162 0.82353 0.83431 0.84439 0.85890 0.87499 0.88209 0.88813 0.90397 0.91529 0.93217 0.93842 0.95048 0.95755 0.98700 1.01486 1.03030 1.03142 1.04072 1.04533 1.05719 1.08123 1.08519 1.08874 1.11879 1.15142 1.16397 1.17375 1.22799 1.23697 1.24390 1.31648 1.33311 1.43753 1.55316 22.13365 22.29523 22.36151 22.37826 22.40506 22.43539 22.48257 22.48812 22.52134 22.54317 22.54970 22.57548 22.60126 22.61227 31.26880 31.31991 41.41384</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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>
                           <scalar dataType="xsd:string" dictRef="x:label">40  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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13255 0.85914 0.97752 0.86659 1.19461 1.14714 1.02452 0.37497 0.29823 0.36260 1.15933 0.83089 0.84916 0.68611 1.02046 1.01039 1.02132 0.14438 0.00399 0.31567 1.15911 0.83130 0.82628 0.73953 0.97759 1.01061 1.15591 0.17578 0.25181 0.49043 1.17431 0.81421 0.72368 0.62785 0.86096 0.91590 0.87571 0.06086 0.20046 0.13531 1.17430 0.81422 0.72327 0.63255 0.83617 0.92402 0.89464 0.03356 0.19771 0.14116 1.17430 0.81422 0.72392 0.62294 0.85058 0.91564 0.88697 0.04745 0.19299 0.14495 1.17430 0.81420 0.72625 0.62770 0.85728 0.92901 0.87235 0.05773 0.19742 0.11191 1.17431 0.81424 0.72477 0.61556 0.86135 0.91159 0.87786 0.04751 0.18853 0.13882 1.17438 0.81410 0.74002 0.68542 0.72037 0.98533 0.91486 0.01343 0.24942 0.12236 1.17431 0.81428 0.72428 0.60986 0.85050 0.91468 0.88534 0.05840 0.18502 0.13911 1.17425 0.81437 0.72462 0.68683 0.89602 0.91342 0.89262 0.18637 0.21684 0.18380 1.17441 0.81397 0.77007 0.55295 0.90423 0.88286 0.78927 0.07138 0.11794 0.15692 1.17442 0.81414 0.77461 0.47654 0.92214 0.87876 0.77739 0.07393 0.09275 0.14854 1.17439 0.81388 0.76149 0.48252 0.88799 0.91783 0.79069 -0.09407 -0.10552 0.12112 1.17439 0.81410 0.76008 0.54952 0.88240 0.95079 0.78331 0.00494 0.08297 0.17860 1.17444 0.81398 0.76285 0.56717 0.92363 0.90735 0.75979 0.16412 -0.02655 0.17695 1.17450 0.81408 0.79146 0.21320 0.85087 0.88253 0.76399 0.04244 0.10839 0.14979 0.51307 0.28222 0.51288 0.28111 0.51205 0.27569 0.51235 0.27570 0.51305 0.28945 0.51314 0.28924 0.51145 0.26114 0.51127 0.25372 0.51321 0.29448 0.51313 0.29418 0.51045 0.23798 0.50932 0.22587 0.51386 0.28852 0.51382 0.28839 0.51057 0.26390 0.51057 0.27797 0.51059 0.27836 0.49709 0.16132 0.50711 0.19736 0.50521 0.21356 0.51012 0.22568 0.47890 0.14279 0.49069 0.17385</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.237879 -0.041693 -0.618346 -0.389241 -0.371618 -0.373976 -0.368151 -0.354541 -0.419687 -0.355778 -0.689132 -0.233980 -0.133225 0.249691 -0.181092 -0.223720 0.208748 0.204713 0.206010 0.212261 0.211946 0.197504 0.197628 0.227410 0.235009 0.192308 0.192694 0.251570 0.264813 0.197617 0.197788 0.225532 0.211461 0.211043 0.341590 0.295522 0.281228 0.264203 0.378311 0.335459</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.46729177e+00 -1.89754073e+00 2.47206961e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.3547 -4.8231 0.6283</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.3526</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.6468 -92.3004 -100.0646</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3977 -8.2386 -1.3481</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">52.3572 -22.2965 -30.0607 -3.3977 -8.2386 -1.3481</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">483.6743 -78.0374 -22.0664 81.7423 33.1706 -60.3066 42.5781 -13.9302 -18.9284 -3.6450</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9008.1355 -1052.3619 -396.6581 337.4712 -523.9229 -140.8065 2.7952 -234.2948 34.3614 -1906.5131 -2111.6887 -250.9469 6.5347 -132.5587 -39.7035</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">-730.8333277</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.795E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.348E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">38.9262702,-16.5768843,-22.3493858,-2.526131,-6.1251747,-1.00226</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H23N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">5.1635154 -2.1402685 0.0576553</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.44565115"
                        y3="2.85761341"
                        z3="0.4692682">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016515 0.000017845 0.000010942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005750 -0.000018730 -0.000011098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006356 0.000003224 -0.000002301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001242 0.000001437 -0.000001893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001858 -0.000001745 0.000001948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001206 -0.000000651 0.000000701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002466 0.000001292 -0.000003861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000006 0.000001556 -0.000001069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003442 -0.000001879 0.000005201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002195 -0.000000506 0.000002618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000512 0.000003169 -0.000002454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012019 0.000011805 -0.000000296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015416 0.000014283 0.000007481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014747 0.000014605 0.000009315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009393 0.000002349 -0.000005854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000808 -0.000007067 -0.000008581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024129 -0.000033526 -0.000008428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000110 0.000000848 -0.000000864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000058 0.000000402 0.000000850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000297 -0.000000777 -0.000000246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000344 -0.000001022 -0.000001763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000229 -0.000000540 0.000000228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000787 -0.000000520 -0.000001182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000397 -0.000000356 -0.000000700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000610 -0.000000274 0.000001206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000230 0.000001232 -0.000000595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000176 0.000000839 0.000001141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001174 -0.000002220 -0.000000641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001140 -0.000001181 -0.000002327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000330 0.000000006 -0.000000736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000374 -0.000000124 0.000000080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000328 0.000000788 0.000000582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000083 0.000001163 0.000001793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000522 0.000001407 0.000000417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000518 -0.000003296 0.000002191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000538 -0.000002168 -0.000001929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000371 0.000000168 0.000000437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001975 0.000001801 0.000003261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000357 -0.000002150 0.000002258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002039 -0.000001485 0.000004169</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.62384268"
                        y3="-0.80492459"
                        z3="0.72064909"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.50287958"
                        y3="2.01699448"
                        z3="-0.21177039"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.33080279"
                        y3="-0.06100368"
                        z3="-0.21321966"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.25845698"
                        y3="-0.49095787"
                        z3="0.81509824"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.76294131"
                        y3="-0.09910504"
                        z3="0.36762544"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.83034117"
                        y3="-0.44960925"
                        z3="0.2207279"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.8377519"
                        y3="0.35324654"
                        z3="-0.64664815"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.22177807"
                        y3="-0.84178619"
                        z3="1.28139292"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-7.27034599"
                        y3="0.31797919"
                        z3="-0.06610166"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-8.33920672"
                        y3="0.7786669"
                        z3="-1.07990283"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.29796952"
                        y3="0.38535237"
                        z3="0.68366128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18074271"
                        y3="-1.94669092"
                        z3="0.18821284"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.58511651"
                        y3="0.48146434"
                        z3="0.11879284"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.45420648"
                        y3="-1.90572002"
                        z3="-0.39320004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.16976715"
                        y3="-0.68543557"
                        z3="-0.42982566"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.18254525"
                        y3="1.88240385"
                        z3="0.13742289"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.27857149"
                        y3="-0.72170184"
                        z3="-1.10304073"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.10877093"
                        y3="0.96589589"
                        z3="-0.56970402"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.31552785"
                        y3="0.17651067"
                        z3="1.69928177"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.48617345"
                        y3="-1.51524173"
                        z3="1.17486354"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.8137016"
                        y3="0.55049792"
                        z3="1.26609336"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.99501245"
                        y3="-1.12832522"
                        z3="0.71201335"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76686403"
                        y3="-1.13848843"
                        z3="-0.64467434"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.61678008"
                        y3="0.57001876"
                        z3="-0.15632526"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.79329596"
                        y3="-0.29384024"
                        z3="-1.54743752"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.61000533"
                        y3="1.38359328"
                        z3="-0.99101355"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.04160098"
                        y3="-1.8631343"
                        z3="1.65895676"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.19019558"
                        y3="-0.14794725"
                        z3="2.13907937"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.50168457"
                        y3="-0.71198831"
                        z3="0.27399727"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.31401376"
                        y3="0.96120652"
                        z3="0.83637103"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-9.35201933"
                        y3="0.74426995"
                        z3="-0.63980737"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.15193973"
                        y3="1.81700671"
                        z3="-1.41227831"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.34080135"
                        y3="0.13348933"
                        z3="-1.97850282"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.81682298"
                        y3="1.27750905"
                        z3="1.09533006"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.58434283"
                        y3="-2.85927079"
                        z3="0.24777727"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.87644649"
                        y3="-2.82225364"
                        z3="-0.81117745"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.15874029"
                        y3="-0.6662166"
                        z3="-0.89778269"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.89763581"
                        y3="2.95960857"
                        z3="-0.21003191"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.12652472"
                        y3="1.24011475"
                        z3="-0.42297109"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23N2O/c1-2-3-4-5-6-7-10-16-11-8-9-13(12-16)14(15)17/h8-9,11-12H,2-7,10,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,6,4,5,7,15,16,9,13,12,14,17,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:40O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s10;s2;s2;s12;s13;s14s15;s1s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s16;s3;s3;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200693</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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H23N2O)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.44565"
                        y3="2.85761"
                        z3="0.46927"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.62384"
                        y3="-0.80493"
                        z3="0.72065"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.50288"
                        y3="2.01699"
                        z3="-0.21177"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.3308"
                        y3="-0.0610"
                        z3="-0.21322"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.25846"
                        y3="-0.49096"
                        z3="0.8151"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.76294"
                        y3="-0.09911"
                        z3="0.36763"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.83034"
                        y3="-0.44961"
                        z3="0.22073"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.83775"
                        y3="0.35325"
                        z3="-0.64665"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.22178"
                        y3="-0.84179"
                        z3="1.28139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-7.27035"
                        y3="0.31798"
                        z3="-0.0661"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-8.33921"
                        y3="0.77867"
                        z3="-1.0799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.29797"
                        y3="0.38535"
                        z3="0.68366"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18074"
                        y3="-1.94669"
                        z3="0.18821"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.58512"
                        y3="0.48146"
                        z3="0.11879"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.45421"
                        y3="-1.90572"
                        z3="-0.3932"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.16977"
                        y3="-0.68544"
                        z3="-0.42983"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.18255"
                        y3="1.8824"
                        z3="0.13742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.27857"
                        y3="-0.7217"
                        z3="-1.10304"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.10877"
                        y3="0.9659"
                        z3="-0.5697"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.31553"
                        y3="0.17651"
                        z3="1.69928"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.48617"
                        y3="-1.51524"
                        z3="1.17486"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.8137"
                        y3="0.5505"
                        z3="1.26609"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.99501"
                        y3="-1.12833"
                        z3="0.71201"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76686"
                        y3="-1.13849"
                        z3="-0.64467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.61678"
                        y3="0.57002"
                        z3="-0.15633"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.7933"
                        y3="-0.29384"
                        z3="-1.54744"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.61001"
                        y3="1.38359"
                        z3="-0.99101"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.0416"
                        y3="-1.86313"
                        z3="1.65896"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1902"
                        y3="-0.14795"
                        z3="2.13908"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.50169"
                        y3="-0.71199"
                        z3="0.2740"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.31401"
                        y3="0.96121"
                        z3="0.83637"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-9.35202"
                        y3="0.74427"
                        z3="-0.63981"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.15194"
                        y3="1.81701"
                        z3="-1.41228"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.3408"
                        y3="0.13349"
                        z3="-1.9785"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.81682"
                        y3="1.27751"
                        z3="1.09533"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.58434"
                        y3="-2.85927"
                        z3="0.24778"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.87645"
                        y3="-2.82225"
                        z3="-0.81118"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.15874"
                        y3="-0.66622"
                        z3="-0.89778"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.89764"
                        y3="2.95961"
                        z3="-0.21003"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.12652"
                        y3="1.24012"
                        z3="-0.42297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <formula concise="C 14 H 23 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23N2O/c1-2-3-4-5-6-7-10-16-11-8-9-13(12-16)14(15)17/h8-9,11-12H,2-7,10,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,6,4,5,7,15,16,9,13,12,14,17,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:40O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s10;s2;s2;s12;s13;s14s15;s1s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s16;s3;s3;/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-8874.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=000200693-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=3GB</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">000200693</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000089 0.000026 0.094842 0.027109</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.181917e-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">1104.5819708001</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">500</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.445651"
                                 y3="2.857613"
                                 z3="0.469268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.623843"
                                 y3="-0.804925"
                                 z3="0.720649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.50288"
                                 y3="2.016994"
                                 z3="-0.21177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.330803"
                                 y3="-0.061004"
                                 z3="-0.21322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.258457"
                                 y3="-0.490958"
                                 z3="0.815098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.762941"
                                 y3="-0.099105"
                                 z3="0.367625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.830341"
                                 y3="-0.449609"
                                 z3="0.220728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.837752"
                                 y3="0.353247"
                                 z3="-0.646648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.221778"
                                 y3="-0.841786"
                                 z3="1.281393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.270346"
                                 y3="0.317979"
                                 z3="-0.066102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.339207"
                                 y3="0.778667"
                                 z3="-1.079903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.29797"
                                 y3="0.385352"
                                 z3="0.683661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.180743"
                                 y3="-1.946691"
                                 z3="0.188213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.585117"
                                 y3="0.481464"
                                 z3="0.118793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.454206"
                                 y3="-1.90572"
                                 z3="-0.3932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.169767"
                                 y3="-0.685436"
                                 z3="-0.429826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.182545"
                                 y3="1.882404"
                                 z3="0.137423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.278571"
                                 y3="-0.721702"
                                 z3="-1.103041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.108771"
                                 y3="0.965896"
                                 z3="-0.569704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.315528"
                                 y3="0.176511"
                                 z3="1.699282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.486173"
                                 y3="-1.515242"
                                 z3="1.174864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.813702"
                                 y3="0.550498"
                                 z3="1.266093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.995012"
                                 y3="-1.128325"
                                 z3="0.712013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.766864"
                                 y3="-1.138488"
                                 z3="-0.644674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.61678"
                                 y3="0.570019"
                                 z3="-0.156325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.793296"
                                 y3="-0.29384"
                                 z3="-1.547438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.610005"
                                 y3="1.383593"
                                 z3="-0.991014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.041601"
                                 y3="-1.863134"
                                 z3="1.658957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.190196"
                                 y3="-0.147947"
                                 z3="2.139079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.501685"
                                 y3="-0.711988"
                                 z3="0.273997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.314014"
                                 y3="0.961207"
                                 z3="0.836371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.352019"
                                 y3="0.74427"
                                 z3="-0.639807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.15194"
                                 y3="1.817007"
                                 z3="-1.412278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.340801"
                                 y3="0.133489"
                                 z3="-1.978503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.816823"
                                 y3="1.277509"
                                 z3="1.09533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.584343"
                                 y3="-2.859271"
                                 z3="0.247777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.876446"
                                 y3="-2.822254"
                                 z3="-0.811177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.15874"
                                 y3="-0.666217"
                                 z3="-0.897783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.897636"
                                 y3="2.959609"
                                 z3="-0.210032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.126525"
                                 y3="1.240115"
                                 z3="-0.422971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 23 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23N2O/c1-2-3-4-5-6-7-10-16-11-8-9-13(12-16)14(15)17/h8-9,11-12H,2-7,10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,6,4,5,7,15,16,9,13,12,14,17,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:40O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s10;s2;s2;s12;s13;s14s15;s1s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.098336 0.000000 2.324359 4.886672 0.000000 7.409753 5.096474 9.074802 0.000000 6.623396 3.896120 8.220866 1.546682 0.000000 8.725451 6.435357 10.497650 1.545915 2.574145 0.000000 5.411432 2.529662 6.810350 2.567418 1.547417 3.950921 0.000000 9.679808 7.673739 11.470271 2.577646 3.957365 1.545507 5.145006 0.000000 4.973777 1.510490 6.188069 3.932470 2.547955 5.121911 1.544593 6.470189 0.000000 11.025831 8.999249 12.886550 3.960463 5.152662 2.578596 6.491928 1.546158 7.700177 0.000000 12.066682 10.247542 13.924456 5.151728 6.494497 3.956703 7.719027 2.574096 9.027295 1.543532 0.000000 2.734083 1.368420 3.706144 5.717230 4.641791 7.084564 3.270749 8.243830 2.484698 9.597883 10.789550 0.000000 4.975974 1.377409 5.187232 5.839016 4.713665 7.187525 3.362877 8.383494 2.500680 9.721959 10.940980 2.386972 0.000000 2.405903 2.421492 2.478899 6.945103 5.964713 8.371920 4.513708 9.454777 3.796667 10.858268 11.988107 1.408922 2.805891 0.000000 4.840792 2.408867 4.429184 7.033613 6.007999 8.447734 4.566674 9.565963 3.792731 10.957547 12.114540 2.783078 1.400510 2.444979 0.000000 3.726380 2.796355 3.021236 7.529634 6.550551 8.987379 5.047763 10.063613 4.305733 11.489792 12.611131 2.426945 2.434944 1.415787 1.415084 0.000000 1.266557 3.756174 1.372346 7.768538 6.897724 9.165211 5.529399 10.166585 4.941412 11.561036 12.629109 2.468028 4.321083 1.523122 3.893831 2.629779 0.000000 7.778098 5.231294 9.241683 1.109519 2.184750 2.180330 2.796467 2.813044 4.237026 4.253287 5.278416 5.959504 5.742129 7.074652 6.872849 7.478788 7.999273 0.000000 6.900616 5.215214 8.682941 1.109461 2.182461 2.179241 2.796369 2.797963 4.217444 4.241712 5.258595 5.580395 6.085767 6.746617 7.165891 7.464823 7.382635 1.777995 0.000000 6.472436 4.176073 8.256331 2.178270 1.109303 2.799840 2.187219 4.235645 2.765770 5.261826 6.661169 4.728580 5.196900 6.116253 6.481049 6.880051 6.897422 3.096329 2.529953 0.000000 7.403125 4.195604 8.844457 2.180593 1.109254 2.800134 2.188088 4.247616 2.792470 5.271528 6.678623 5.171224 4.789544 6.477861 6.156249 6.896749 7.555930 2.538986 3.096319 1.779371 0.000000 8.612469 6.601262 10.524569 2.182038 2.795944 1.109867 4.237944 2.178569 5.224438 2.804266 4.240866 7.137393 7.504668 8.477100 8.783198 9.225312 9.164078 3.096436 2.539586 2.562887 3.113358 0.000000 9.337635 6.626757 10.997824 2.182847 2.811689 1.109844 4.248117 2.179731 5.255587 2.806137 4.246319 7.448463 7.241239 8.749968 8.556584 9.246249 9.675856 2.530994 3.096202 3.139575 2.580351 1.777168 0.000000 5.912273 2.773238 7.032365 2.814411 2.185195 4.251317 1.107928 5.285753 2.185218 6.689643 7.823381 3.671481 3.167851 4.706046 4.297594 4.962030 5.850993 2.586983 3.149378 3.101889 2.531538 4.783367 4.440489 0.000000 4.704019 2.771272 6.288644 2.786996 2.182759 4.232364 1.107889 5.248424 2.182523 6.658949 7.780258 3.038988 3.778713 4.211825 4.770568 4.956007 4.984191 3.106436 2.556877 2.546345 3.100808 4.431457 4.775699 1.783257 0.000000 9.967793 7.772990 11.607220 2.810378 4.256233 2.183351 5.270825 1.110009 6.669606 2.179531 2.801878 8.420670 8.326446 9.556780 9.457627 10.033196 10.348536 2.589285 3.122431 4.780930 4.454191 3.096525 2.537468 5.176237 5.429343 0.000000 9.290321 7.749062 11.158164 2.808307 4.243684 2.182157 5.260621 1.109986 6.642728 2.178928 2.796852 8.144758 8.554363 9.305685 9.661102 10.011980 9.869965 3.143311 2.570631 4.421348 4.780439 2.534300 3.096490 5.471459 5.127466 1.776791 0.000000 5.940401 2.122196 6.955615 4.257444 2.808065 5.278538 2.197007 6.692903 1.103707 7.822893 9.204260 3.331380 2.597306 4.519486 3.982340 4.774070 5.787187 4.467107 4.784891 3.117344 2.597117 5.436353 5.177269 2.546653 3.106276 6.840298 7.035924 0.000000 4.734939 2.121063 6.199845 4.235363 2.804725 5.260608 2.193756 6.659401 1.103646 7.793561 9.163579 2.616364 3.317173 4.000400 4.489539 4.767091 4.905895 4.782560 4.411500 2.564634 3.156289 5.127273 5.466630 3.105868 2.536842 7.029500 6.766493 1.787306 0.000000 11.516264 9.136925 13.296692 4.249402 5.275707 2.808044 6.676714 2.179676 7.789966 1.109061 2.180949 9.869408 9.761212 11.151932 11.040910 11.692684 11.969576 4.441961 4.777533 5.451339 5.158695 3.131035 2.578489 6.810556 7.016455 2.532008 3.093568 7.755283 7.934841 0.000000 10.931675 9.111416 12.902948 4.244117 5.260028 2.802135 6.663890 2.179062 7.761249 1.109102 2.180928 9.630429 9.951200 10.933258 11.210962 11.670129 11.554566 4.783127 4.434088 5.132760 5.436490 2.570001 3.124001 7.033306 6.781697 3.093586 2.534047 7.922034 7.696781 1.775124 0.000000 13.018319 11.167828 14.915464 6.089785 7.345826 4.773451 8.647824 3.535961 9.892632 2.200960 1.104833 11.730415 11.871457 12.962023 13.079857 13.598781 13.604553 6.265016 6.247574 7.436793 7.452400 4.926086 4.931282 8.789180 8.750344 3.816540 3.812447 10.016135 9.978583 2.525759 2.525792 0.000000 11.795219 10.343589 13.708950 5.311123 6.709773 4.280754 7.836458 2.843281 9.189352 2.199200 1.106206 10.753754 11.112665 11.911606 12.231101 12.611578 12.431628 5.503671 5.183423 6.814451 7.063859 4.463356 4.811838 7.991465 7.740222 3.168145 2.612804 9.492631 9.277091 3.108403 2.547732 1.785404 0.000000 12.342321 10.366300 14.082487 5.315462 6.722280 4.284799 7.847524 2.843833 9.213894 2.199361 1.106227 10.969686 10.941878 12.113928 12.074508 12.632630 12.820688 5.208067 5.481948 7.059169 6.851183 4.810585 4.474970 7.794969 7.948043 2.618818 3.161509 9.353196 9.476898 2.548078 3.108524 1.785419 1.786200 0.000000 2.354095 2.124655 3.980247 5.477406 4.451282 6.761502 3.279534 7.904509 2.658985 9.211203 10.398338 1.094037 3.369090 2.171215 3.876815 3.422806 2.622999 5.898535 5.208735 4.318944 5.130454 6.672448 7.234367 3.942093 2.826589 8.207757 7.715041 3.651401 2.401510 9.563853 9.139983 11.315391 10.293464 10.674013 0.000000 6.016335 2.108437 6.272486 5.674634 4.549491 6.922492 3.411437 8.136815 2.644842 9.412702 10.652426 3.350647 1.091807 3.896183 2.194652 3.445159 5.407986 5.481044 6.109460 5.150906 4.385773 7.321098 6.819062 3.047251 4.094908 8.014599 8.443645 2.315982 3.587750 9.336349 9.701714 11.548910 10.927880 10.602897 4.229107 0.000000 5.838323 3.389739 5.140321 7.741220 6.761416 9.134775 5.371044 10.221376 4.653784 11.604619 12.738172 3.874902 2.154252 3.444455 1.092257 2.190310 4.809090 7.462692 7.949946 7.323629 6.792316 9.550350 9.159272 4.941975 5.667930 10.021919 10.378547 4.661278 5.426266 11.622938 11.927086 13.701888 12.906050 12.623795 4.968387 2.525171 0.000000 4.149805 3.890252 2.790818 8.538574 7.614426 10.018115 6.096481 11.046502 5.399373 12.495700 13.576282 3.433769 3.418694 2.197018 2.167120 1.094267 2.918917 8.439990 8.433455 7.957363 7.966267 10.276787 10.290951 5.949780 5.952703 10.977605 10.962494 5.844197 5.846158 12.714619 12.697456 14.581432 13.550104 13.566322 4.349595 4.347195 2.510035 0.000000 2.546386 5.770892 1.021939 9.710211 8.915108 11.105734 7.554733 12.029260 6.992161 13.431108 14.429168 4.514763 6.168117 3.405447 5.447506 4.039826 2.054905 9.927351 9.231447 8.879593 9.603670 11.077704 11.670953 7.835743 6.939066 12.208664 11.641287 7.813137 6.910145 13.901680 13.402845 15.415720 14.147138 14.623527 4.602876 7.257648 6.154391 3.763719 0.000000 3.255684 5.075845 1.018371 9.548715 8.650858 10.999956 7.188011 11.999187 6.488852 13.433311 14.487991 4.075916 5.108667 2.706994 4.127766 2.745304 2.122648 9.631565 9.240531 8.769462 9.182790 11.091306 11.427435 7.295596 6.781762 12.070608 11.751144 7.140790 6.612928 13.784940 13.502289 15.488002 14.324318 14.592732 4.569482 6.155184 4.660086 2.190013 1.747682 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H23N2O(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.901277"
                                 y3="2.591823"
                                 z3="0.440635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.988978"
                                 y3="-1.033008"
                                 z3="0.449448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.904383"
                                 y3="1.764841"
                                 z3="-0.399788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.976898"
                                 y3="-0.08855"
                                 z3="-0.200261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.875812"
                                 y3="-0.633939"
                                 z3="0.739092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.38452"
                                 y3="-0.142963"
                                 z3="0.436522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.472671"
                                 y3="-0.574997"
                                 z3="0.089306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.486862"
                                 y3="0.423546"
                                 z3="-0.486787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.610603"
                                 y3="-1.085139"
                                 z3="1.065032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.894871"
                                 y3="0.371992"
                                 z3="0.149966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.991017"
                                 y3="0.946615"
                                 z3="-0.772402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.694245"
                                 y3="0.139052"
                                 z3="0.487523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.491231"
                                 y3="-2.13639"
                                 z3="-0.204421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.959342"
                                 y3="0.253355"
                                 z3="-0.122005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.740431"
                                 y3="-2.075195"
                                 z3="-0.834645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.48794"
                                 y3="-0.874299"
                                 z3="-0.79538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.596213"
                                 y3="1.632134"
                                 z3="-0.006833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.979807"
                                 y3="-0.668926"
                                 z3="-1.145876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.740864"
                                 y3="0.960157"
                                 z3="-0.474859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.877777"
                                 y3="-0.046204"
                                 z3="1.679899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.117315"
                                 y3="-1.680193"
                                 z3="1.017431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.3801"
                                 y3="0.425563"
                                 z3="1.389709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.631142"
                                 y3="-1.192664"
                                 z3="0.699314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.46414"
                                 y3="-1.185871"
                                 z3="-0.834958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.246145"
                                 y3="0.468498"
                                 z3="-0.206031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.497604"
                                 y3="-0.142115"
                                 z3="-1.441791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.244526"
                                 y3="1.474472"
                                 z3="-0.749271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.417393"
                                 y3="-2.131207"
                                 z3="1.359281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.633751"
                                 y3="-0.469421"
                                 z3="1.980669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.140959"
                                 y3="-0.67809"
                                 z3="0.408392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.883382"
                                 y3="0.933642"
                                 z3="1.106274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.985498"
                                 y3="0.898117"
                                 z3="-0.293538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.788394"
                                 y3="2.005427"
                                 z3="-1.0205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.047608"
                                 y3="0.383785"
                                 z3="-1.723065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.255676"
                                 y3="1.002726"
                                 z3="0.996091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.872334"
                                 y3="-3.035824"
                                 z3="-0.19911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.119222"
                                 y3="-2.961146"
                                 z3="-1.349071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.457042"
                                 y3="-0.837866"
                                 z3="-1.302267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.325244"
                                 y3="2.693678"
                                 z3="-0.332728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.496737"
                                 y3="0.994724"
                                 z3="-0.704938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 23 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23N2O/c1-2-3-4-5-6-7-10-16-11-8-9-13(12-16)14(15)17/h8-9,11-12H,2-7,10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,6,4,5,7,15,16,9,13,12,14,17,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:40O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s10;s2;s2;s12;s13;s14s15;s1s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0313617 0.1114131 0.1042323</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 8763 LenP2D= 27578.</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= 216 RedAO= T EigKep= 1.09D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40.</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">-730.434319903562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.478995367008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.955324536555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.449981625226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.970986258218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.801574088562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.351592463336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.812791574164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011217485601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.831430462704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018638888540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833070481151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001640018447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833146008695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075527544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833180805799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034797104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833185559904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004754105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833187600406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002040502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833340365605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152765199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833339981551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000384054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833340590888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000609337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833340673829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833340709860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833340711809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833340711940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.833340711953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-730.833340712</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.270599878115e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.891027023052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.328551723728e+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=279905368.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161554 IEndB=      161554 NGot=   402653184 MDV=   127856865</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127856865 LenY=   127809768</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=  23436 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652564 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=279755566.</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= 23436 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 4.12D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 1.32D+02 2.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 3.13D-01 5.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 1.01D-04 1.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 1.07D-08 1.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 1.04D-12 1.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 4.66D-16 1.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 542 with 123 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 176.16 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">248.201 5.792 162.631 -19.825 10.078 117.638</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">357.432 3.909 320.154 -59.028 40.641 206.998</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">PT2081.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 21:37:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.87694 -14.27392 -14.16363 -10.15648 -10.14220 -10.13731 -10.11292 -10.11250 -10.10473 -10.10186 -10.03657 -10.00651 -9.98318 -9.96612 -9.95390 -9.94751 -9.93231 -1.10962 -1.09181 -0.97295 -0.94202 -0.90147 -0.86588 -0.81380 -0.79350 -0.78206 -0.75876 -0.73478 -0.70359 -0.68836 -0.66353 -0.64416 -0.64189 -0.63488 -0.61041 -0.59999 -0.58571 -0.57927 -0.57624 -0.57516 -0.55657 -0.53448 -0.52117 -0.51198 -0.50858 -0.49294 -0.48349 -0.47788 -0.46488 -0.45146 -0.44799 -0.43699 -0.42613 -0.41674 -0.41129 -0.40638 -0.38692 -0.37554 -0.36947 -0.35889 -0.35030 -0.34734 -0.33771 -0.33667</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.27014 -0.24788 -0.16165 -0.10216 -0.08375 -0.07830 -0.05925 -0.05054 -0.04086 -0.03440 -0.02955 -0.01847 -0.00910 -0.00140 0.01031 0.01684 0.02233 0.02962 0.04162 0.04255 0.05135 0.05297 0.05555 0.06661 0.07006 0.07331 0.07781 0.08693 0.09499 0.09677 0.09803 0.10316 0.11303 0.11604 0.11754 0.12656 0.12952 0.13072 0.13425 0.13902 0.14384 0.14985 0.15992 0.16317 0.17008 0.17310 0.17845 0.18206 0.18493 0.19597 0.20594 0.20731 0.21332 0.21513 0.22494 0.22616 0.22995 0.23749 0.23907 0.24680 0.26154 0.26419 0.27015 0.27676 0.29019 0.29543 0.29881 0.31392 0.32165 0.33262 0.33874 0.36176 0.36876 0.37469 0.38736 0.39003 0.39536 0.40410 0.42045 0.42471 0.43366 0.44414 0.45601 0.46254 0.48083 0.49149 0.49945 0.55916 0.57406 0.60701 0.63648 0.66522 0.66700 0.69829 0.71004 0.72545 0.74805 0.75922 0.77193 0.78711 0.79165 0.82353 0.83432 0.84444 0.85890 0.87499 0.88209 0.88818 0.90397 0.91530 0.93217 0.93843 0.95049 0.95760 0.98702 1.01486 1.03030 1.03142 1.04073 1.04534 1.05720 1.08123 1.08519 1.08874 1.11879 1.15142 1.16397 1.17377 1.22799 1.23698 1.24390 1.31653 1.33312 1.43752 1.55317 22.13366 22.29524 22.36150 22.37826 22.40507 22.43538 22.48256 22.48813 22.52134 22.54318 22.54970 22.57548 22.60125 22.61227 31.26881 31.31991 41.41384</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.237909 -0.041711 -0.618351 -0.389301 -0.371661 -0.373996 -0.368188 -0.354623 -0.419816 -0.355729 -0.689171 -0.233924 -0.133059 0.249660 -0.181140 -0.223726 0.208788 0.204737 0.206033 0.212283 0.211971 0.197521 0.197642 0.227415 0.235043 0.192336 0.192716 0.251601 0.264853 0.197611 0.197787 0.225536 0.211470 0.211055 0.341591 0.295476 0.281215 0.264201 0.378307 0.335455</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.237909 -0.041711 0.095410 0.021470 0.052593 0.021168 0.094271 0.030429 0.096637 0.039669 -0.041110 0.107667 0.162417 0.249660 0.100075 0.040475 0.208788</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.09918450e+00 -2.26242774e+00 -3.53486793e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.48200553e+02 5.79231684e+00 1.62631468e+02 -1.98250511e+01 1.00784484e+01 1.17638438e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.4623 -4.3179 -1.1846 -0.0010 -0.0003 0.0004 12.9817 24.2027 35.0812</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">11.7883 24.1955 34.9953 40.7989 42.9500 85.4899 93.1796 96.0828 141.6402 144.6177 150.8672 165.3895 183.1195 197.0775 229.4576 285.5516 325.7149 347.8660 385.7958 406.1947 421.6317 448.9480 476.3586 488.8981 525.3250 590.7743 599.6610 658.0358 690.6180 720.5375 724.6281 730.8412 733.3851 754.0024 793.9342 825.5613 858.9033 877.2164 892.7626 937.6112 941.8747 963.7152 989.0182 1001.0459 1008.8006 1012.4529 1017.2441 1044.6572 1053.2585 1055.3120 1071.6039 1079.4847 1091.5358 1118.1735 1121.2800 1152.5356 1171.2234 1188.0753 1205.8315 1222.8126 1225.2911 1259.7892 1265.5872 1280.6299 1285.7686 1297.6437 1299.3747 1304.6895 1314.2173 1334.9186 1343.0239 1353.4378 1355.5003 1363.4481 1375.8509 1393.8940 1437.1009 1461.8487 1462.8126 1465.9600 1469.5596 1474.5885 1478.4976 1478.9541 1483.9253 1489.1162 1495.5409 1571.5090 1585.7647 1624.4110 1658.0981 2955.5163 2958.2859 2962.9670 2968.8991 2972.7059 2976.7766 2982.9924 2991.7025 3001.4999 3013.1548 3027.3445 3032.8799 3040.2729 3052.1292 3072.3605 3078.6119 3102.9959 3166.3482 3174.6011 3189.7643 3207.0189 3517.5850 3663.2358</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.9452 4.7562 3.0577 1.9017 3.2472 3.7917 1.7631 2.3865 2.0688 2.0546 3.8277 3.7283 3.7402 4.3246 1.1293 3.1927 3.4443 3.3663 4.4865 2.6441 3.0675 2.3195 1.9897 3.4468 2.3958 4.2833 4.1007 1.4706 2.2535 4.6330 1.0647 3.1959 1.0872 1.1069 1.1779 1.6047 1.3177 3.6155 1.9483 1.3538 1.3108 1.4634 3.9939 1.3915 3.3871 1.2867 4.5924 3.2530 2.8781 1.8981 2.5496 2.3542 1.8490 2.5443 1.9412 1.6701 3.2086 1.6503 1.1408 1.2789 1.3963 1.2889 1.2807 1.1036 1.0794 1.1121 1.1055 1.2936 1.3317 1.3024 1.4065 1.5049 1.5992 3.5801 5.2153 1.2128 1.8967 1.0873 1.0743 1.0902 1.1366 1.3187 1.3293 1.0734 1.1668 1.1045 1.2020 4.2066 3.1629 3.0409 2.2384 1.0588 1.0589 1.0591 1.0594 1.0590 1.0362 1.0586 1.0975 1.0997 1.1023 1.1042 1.0592 1.1049 1.1051 1.1008 1.0992 1.1080 1.0921 1.0954 1.0928 1.1013 1.0471 1.1032</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0004 0.0016 0.0022 0.0019 0.0035 0.0163 0.0090 0.0130 0.0245 0.0253 0.0513 0.0601 0.0739 0.0990 0.0350 0.1534 0.2153 0.2400 0.3934 0.2570 0.3213 0.2754 0.2660 0.4854 0.3895 0.8808 0.8688 0.3752 0.6333 1.4172 0.3294 1.0057 0.3445 0.3708 0.4374 0.6444 0.5727 1.6392 0.9149 0.7012 0.6851 0.8008 2.3017 0.8216 2.0309 0.7771 2.7999 2.0916 1.8811 1.2454 1.7250 1.6163 1.2980 1.8743 1.4380 1.3071 2.5933 1.3725 0.9773 1.1267 1.2352 1.2052 1.2086 1.0664 1.0514 1.1033 1.0997 1.2973 1.3552 1.3674 1.4947 1.6242 1.7312 3.9212 5.8167 1.3883 2.3080 1.3690 1.3544 1.3803 1.4462 1.6894 1.7120 1.3833 1.5139 1.4431 1.5840 6.1208 4.6861 4.7277 3.6258 5.4494 5.4597 5.4782 5.5015 5.5138 5.4100 5.5501 5.7875 5.8370 5.8963 5.9623 5.7404 6.0171 6.0652 6.1220 6.1381 6.2859 6.4509 6.5042 6.5510 6.6734 7.6335 8.7227</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">1.5037 13.3154 0.6339 0.4525 0.2003 0.6295 0.0258 0.3323 0.2987 0.0211 1.7126 0.8762 7.5190 5.2607 0.0019 0.2697 1.3620 0.2634 7.1361 0.6210 1.8352 16.3892 23.4888 5.8023 27.2613 21.8349 7.7832 158.9821 12.8121 12.5578 14.8896 114.0245 1.1016 3.9591 0.4205 27.2624 0.7161 0.2572 4.1392 1.5338 1.3153 9.8516 0.2186 0.1323 0.4229 0.1024 1.4668 0.6876 0.4180 1.6692 0.2627 0.9729 4.6027 27.1185 35.1727 12.5928 26.7595 1.0189 3.1136 10.9556 1.4028 0.2833 0.4736 1.5805 2.3268 0.3274 0.0828 0.4725 4.0404 3.4449 3.5067 0.9671 2.4467 131.3363 56.6149 10.1415 9.2972 0.2982 0.6597 7.8964 1.0538 7.4590 5.9601 19.2092 4.0607 25.4971 22.4971 14.5075 38.0791 13.3233 295.2087 0.2020 2.2493 1.4398 0.3438 125.4701 36.9387 47.9248 0.0090 0.0310 0.3287 1.6428 10.9462 33.1234 96.4143 86.3203 43.5277 9.1661 1.5961 16.3809 0.7056 1.5940 112.5378 48.8290</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">0.22 -0.04 0.11 -0.02 0.09 0.00 0.14 -0.13 0.00 -0.04 0.04 0.01 -0.02 0.11 0.03 -0.03 0.02 0.01 -0.02 0.11 0.02 -0.06 -0.07 -0.01 -0.01 0.15 0.02 -0.06 -0.10 -0.01 -0.08 -0.21 -0.04 0.05 0.05 0.02 -0.11 0.09 -0.06 0.05 -0.01 0.00 -0.13 0.03 -0.09 -0.04 -0.02 -0.06 0.14 -0.06 0.04 -0.02 0.01 0.03 -0.07 0.04 -0.03 -0.03 0.16 0.00 0.00 0.12 0.08 -0.06 0.07 -0.01 0.01 0.02 0.07 -0.03 0.08 0.04 -0.04 0.10 -0.02 -0.03 -0.12 0.01 -0.11 -0.07 -0.06 -0.02 0.17 0.08 0.01 0.20 -0.01 -0.01 -0.10 0.05 -0.08 -0.05 -0.04 -0.08 -0.23 -0.04 -0.14 -0.21 -0.10 -0.06 -0.26 -0.01 0.12 0.06 0.07 -0.17 0.13 -0.08 -0.20 0.02 -0.13 -0.05 -0.07 -0.08 0.20 -0.16 0.03 0.08 -0.16 -0.06 0.07 -0.07 0.31 0.00 -0.01 0.03 -0.13 0.10 -0.33 0.02 -0.02 0.02 0.01 -0.02 0.04 0.01 0.01 0.01 0.01 -0.03 0.05 0.03 0.00 -0.03 0.01 -0.02 0.05 0.02 0.04 -0.05 0.05 0.03 -0.09 0.00 -0.01 0.01 0.00 -0.01 0.03 -0.02 0.01 -0.03 -0.01 -0.01 0.01 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                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23N2O/c1-2-3-4-5-6-7-10-16-11-8-9-13(12-16)14(15)17/h8-9,11-12H,2-7,10,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,6,4,5,7,15,16,9,13,12,14,17,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:40O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s10;s2;s2;s12;s13;s14s15;s1s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
