<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145797</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.3828"
                        y3="-2.3369"
                        z3="0.5109"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.5707"
                        y3="1.8621"
                        z3="0.4225"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.6562"
                        y3="0.2941"
                        z3="-0.9434"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.3701"
                        y3="-0.2716"
                        z3="-0.1447"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.9017"
                        y3="1.6406"
                        z3="0.6335"/>
                  <atom elementType="N"
                        id="a6"
                        x3="6.9638"
                        y3="-1.1339"
                        z3="0.8323"/>
                  <atom elementType="C" id="a7" x3="2.4895" y3="0.7449" z3="0.0548"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1839"
                        y3="1.1219"
                        z3="-0.5284"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6018"
                        y3="1.6191"
                        z3="-0.8323"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7840"
                        y3="-0.6052"
                        z3="-0.0154"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.9351"
                        y3="0.6936"
                        z3="-0.4047"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4705"
                        y3="1.8448"
                        z3="0.6383"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6252"
                        y3="-1.1831"
                        z3="0.1508"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.7652"
                        y3="-0.2223"
                        z3="0.4850"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0568"
                        y3="-0.7800"
                        z3="0.0199"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.5957"
                        y3="0.4937"
                        z3="0.2924"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.9993"
                        y3="0.6402"
                        z3="0.1681"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.9158"
                        y3="-1.8366"
                        z3="-0.3601"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.2087"
                        y3="-0.3059"
                        z3="0.0295"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.8365"
                        y3="-0.4105"
                        z3="-0.2068"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.2913"
                        y3="-1.6531"
                        z3="-0.4750"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.3119"
                        y3="-0.2158"
                        z3="-0.3273"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4407"
                        y3="1.1255"
                        z3="1.0841"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.4356"
                        y3="1.1767"
                        z3="-1.4317"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.7377"
                        y3="2.6887"
                        z3="-0.6453"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.8307"
                        y3="1.4352"
                        z3="-1.8901"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.0660"
                        y3="-1.1814"
                        z3="-0.9041"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.9513"
                        y3="-1.2216"
                        z3="0.8735"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.3591"
                        y3="1.7056"
                        z3="-0.3924"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.9918"
                        y3="0.3484"
                        z3="-1.4452"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.0610"
                        y3="1.5230"
                        z3="1.6034"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.2920"
                        y3="2.9232"
                        z3="0.5587"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4644"
                        y3="2.4439"
                        z3="0.8977"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.3621"
                        y3="-1.2415"
                        z3="0.4797"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.7513"
                        y3="0.1415"
                        z3="1.5194"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.5209"
                        y3="-2.8270"
                        z3="-0.5796"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.9155"
                        y3="-2.4912"
                        z3="-0.7718"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.8169"
                        y3="-1.1416"
                        z3="-0.6254"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.7433"
                        y3="0.0867"
                        z3="0.6328"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.5433"
                        y3="0.5337"
                        z3="-1.0914"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.9496"
                        y3="-1.2847"
                        z3="0.6455"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.5712"
                        y3="-1.6199"
                        z3="1.6324"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.5317"
                        y3="1.8463"
                        z3="0.3011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <formula concise="C 16 H 21 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.18949999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21N3O3/c1-9-2-4-12-14(15(9)21)18-7-11-6-10(3-5-13(17)20)8-19(11)16(12)22/h2,4,10-11,18,21H,3,5-8,17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,18,14,9,12,10,20,7,8,15,19,16,17,13,6,5,4,3,2,1/CRV:2.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:43O1OO1NNNCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s4s7;s7;s5s8;s1s4;s11;s13;s5s15;s2s16;s15;s3s6s14;s17;s18s20;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s18;s21;s22;s22;s22;s6;s6;s2;/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-20120.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=000145797.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000145797</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">13 17 43 19 8 10 13 12 16 33 19 41 42 9 10 11 23 9 12 24 25 26 27 28 14 29 30 31 32 15 19 34 35 16 18 17 20 21 36 21 22 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2328 1.3727 0.9688 1.2275 1.4573 1.4585 1.3816 1.4457 1.3832 1.0157 1.3785 1.0146 1.0151 1.5294 1.5249 1.5177 1.0985 1.533 1.5205 1.0967 1.0943 1.0978 1.096 1.0946 1.523 1.0973 1.0977 1.0967 1.096 1.493 1.516 1.096 1.0966 1.4096 1.4137 1.4167 1.3948 1.3924 1.0886 1.3832 1.4931 1.0863 1.0959 1.0952 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">17 8 8 10 12 12 16 19 19 41 9 9 9 10 10 11 4 4 4 9 9 12 7 7 7 8 8 25 4 4 4 7 7 27 7 7 7 14 14 29 5 5 5 8 8 31 1 1 4 11 11 11 19 19 34 13 13 16 5 5 15 2 2 16 15 15 21 3 3 6 17 17 21 18 18 20 20 20 20 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">43 10 13 13 16 33 33 41 42 42 10 11 23 11 23 23 9 12 24 12 24 24 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 8 31 32 31 32 32 4 15 15 19 34 35 34 35 35 16 18 18 15 17 17 16 20 20 21 36 36 6 14 14 21 22 22 20 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">112.0358 111.4647 126.5221 121.9057 127.9241 115.8398 116.2267 120.9487 122.3256 116.7257 102.1708 113.362 108.6422 113.3777 109.2282 109.7371 104.1318 107.9131 109.6832 113.3273 110.059 111.4152 103.6784 112.7981 110.0058 113.4537 109.2411 107.608 104.4821 107.3249 110.425 112.5648 112.9844 108.8502 111.2602 109.4795 110.2914 109.7232 109.661 106.3012 110.8768 109.3377 107.4562 112.0266 109.9976 106.9677 122.5692 117.8302 119.5967 112.1249 110.8512 110.159 107.3055 108.2878 107.9626 126.4122 113.853 119.669 127.2331 115.6567 117.0812 119.223 118.0678 122.7091 121.5944 120.9137 117.4911 123.7437 123.9397 112.3166 119.4895 121.1041 119.4061 119.456 119.2406 121.3033 111.5399 110.7638 110.7556 106.8752 106.9194 109.8418</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">43 43 10 10 10 13 13 13 8 8 8 13 13 13 8 8 10 10 16 16 16 33 33 33 12 12 33 33 41 41 42 42 10 10 10 11 11 11 23 23 23 9 9 9 11 11 11 23 23 23 9 9 9 10 10 10 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 9 9 9 24 24 24 7 7 7 29 29 29 30 30 30 1 1 4 4 11 11 34 34 35 35 13 13 18 18 13 13 16 16 5 5 15 15 2 2 16 16 15 15 36 36 17 17 22 22 17 17 17 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">2 2 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 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">17 17 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 16 16 16 16 19 19 19 19 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">16 20 9 12 24 9 12 24 7 27 28 7 27 28 1 15 1 15 8 31 32 8 31 32 15 17 15 17 3 14 3 14 8 25 26 8 25 26 8 25 26 4 27 28 4 27 28 4 27 28 14 29 30 14 29 30 14 29 30 7 25 26 7 25 26 7 25 26 5 31 32 5 31 32 5 31 32 19 34 35 19 34 35 19 34 35 16 18 16 18 3 6 3 6 3 6 5 17 5 17 21 36 21 36 2 20 2 20 21 22 21 22 20 37 20 37 18 37 18 37 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">179.6426 -0.2633 7.7417 -112.9573 125.4975 -175.9979 63.3031 -58.242 15.8385 -103.8791 137.6102 -160.6217 79.6606 -38.85 -177.5629 3.1782 -1.663 179.0781 37.2734 -86.7294 157.5128 -141.5605 94.4367 -21.3211 7.9039 -170.0669 -173.2661 8.7631 0.0223 179.9954 179.992 -0.0349 37.2747 160.4112 -79.4403 159.6406 -77.2229 42.9256 -78.0863 45.0502 165.1988 -32.5766 83.552 -152.6474 -154.9319 -38.8033 84.9974 82.3561 -161.5154 -37.7147 -178.2365 60.3149 -56.3141 -62.3293 176.2222 59.5932 60.101 -61.3476 -177.9766 -28.1004 -150.8045 89.15 88.8989 -33.8051 -153.8506 -145.5968 91.6992 -28.3464 -82.418 40.0351 158.867 162.8214 -74.7255 44.1064 38.0468 160.4998 -80.6683 179.0584 59.1594 -60.2716 -59.6354 -179.5343 61.0347 56.7707 -63.1282 177.4408 145.6114 -31.406 -35.0949 147.8877 -0.0353 179.9917 121.9112 -58.0618 -121.7825 58.2446 5.3029 -176.7515 -177.8367 0.109 177.2923 -3.0431 0.0546 179.7192 -1.7821 178.1193 -179.9676 -0.0662 179.7589 -0.0718 -0.1436 -179.9742 -0.2672 179.8743 -179.9428 0.1987 0.3066 -179.838 -179.8599 -0.0044 -179.7232 -60.8146 61.3181 0.446 119.3546 -118.5127</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15225 NPrTT= 77553 LenC2= 12602 LenP2D= 39853.</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= 262 RedAO= T EigKep= 3.47D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 19 out of a maximum of 258</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="123">0.00126 0.00211 0.00278 0.00535 0.00555 0.00779 0.00857 0.01072 0.01241 0.01346 0.01638 0.01706 0.01794 0.01949 0.01965 0.01978 0.02031 0.02047 0.02051 0.02100 0.02230 0.02259 0.02642 0.02875 0.03044 0.03635 0.03988 0.04133 0.04293 0.04364 0.04497 0.04889 0.04931 0.05204 0.05502 0.05594 0.05785 0.05874 0.06259 0.06540 0.07016 0.07134 0.07308 0.07699 0.08497 0.08535 0.09192 0.09327 0.09350 0.10058 0.12238 0.12877 0.13312 0.14750 0.15344 0.15990 0.15996 0.16001 0.16006 0.16032 0.16120 0.16170 0.16264 0.16658 0.19626 0.20385 0.21895 0.22296 0.22563 0.23677 0.24183 0.24425 0.24650 0.25040 0.25171 0.25636 0.26530 0.27049 0.27529 0.28262 0.28913 0.29143 0.30435 0.30683 0.31470 0.32592 0.33358 0.33810 0.33885 0.33930 0.33996 0.34035 0.34063 0.34102 0.34130 0.34143 0.34184 0.34226 0.34234 0.34287 0.34330 0.34553 0.34988 0.35198 0.36060 0.37225 0.38213 0.40717 0.41178 0.42928 0.44942 0.45183 0.45241 0.45367 0.46063 0.46842 0.48448 0.48823 0.49189 0.51200 0.54493 0.87017 0.92131</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.29494470D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00079320 0.00000054</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="253">2.42246 2.69049 1.86509 2.39334 2.80322 2.80057 2.61949 2.75523 2.63074 1.92995 2.62072 1.92780 1.92445 2.93502 2.92286 2.90992 2.09754 2.93551 2.93032 2.09258 2.08612 2.09125 2.09912 2.08362 2.91905 2.08990 2.09528 2.09956 2.08974 2.84728 2.90240 2.09182 2.09734 2.71392 2.69853 2.71777 2.65179 2.64396 2.06695 2.68801 2.87036 2.06947 2.08274 2.09699 2.09584 1.93569 1.96846 2.22537 2.08924 2.22631 2.06591 1.99070 2.06945 2.13201 2.08173 1.78784 1.98513 1.89889 1.99356 1.89341 1.89993 1.79971 1.93153 1.92916 1.98646 1.94010 1.87709 1.83885 1.96753 1.90680 1.95972 1.91294 1.87753 1.81247 1.92965 1.91108 1.93968 2.00082 1.87032 1.96979 1.92876 1.90941 1.88344 1.91040 1.85859 1.94971 1.95998 1.87063 1.89252 1.91045 1.87886 2.07367 2.10086 2.10834 1.95405 1.93700 1.90336 1.93225 1.87031 1.86313 2.24021 1.97962 2.06245 2.23835 1.99537 2.04937 1.98309 2.13519 2.16490 2.14224 2.02910 2.11171 2.12344 2.14545 2.01407 2.04930 2.10722 2.12665 2.09796 2.10049 2.08473 1.92608 1.96119 1.95991 1.86243 1.86596 1.88310 -3.10318 0.03504 0.07114 -2.05947 2.14607 -3.08699 1.06558 -1.01207 0.31078 -1.77107 2.45530 -2.81571 1.38563 -0.67118 3.06312 -0.05152 -0.09603 3.07251 0.72000 -1.41073 2.81259 -2.39533 1.75713 -0.30274 0.04294 -3.11360 -3.12396 0.00268 0.02241 -3.09692 -3.12055 0.04331 0.61157 2.75450 -1.44226 2.77189 -1.36837 0.71805 -1.39048 0.75244 2.83887 -0.55460 1.52038 -2.63891 -2.70927 -0.63429 1.48961 1.45145 -2.75675 -0.63285 -3.13423 1.03819 -1.00277 -1.09015 3.08228 1.04132 1.02872 -1.08204 -3.12300 -0.42595 -2.57387 1.62373 1.66728 -0.48064 -2.56622 -2.49325 1.64201 -0.44357 -1.38933 0.77970 2.82484 2.87677 -1.23737 0.80777 0.71953 2.88856 -1.34948 -2.96012 1.15426 -0.89341 -0.82376 -2.99257 1.24295 1.19215 -0.97665 -3.02432 2.74879 -0.34576 -0.42017 2.76847 0.58694 -2.57724 2.75839 -0.40578 -1.49930 1.61972 0.02043 -3.10581 3.11305 -0.01319 3.11889 -0.00502 0.01914 -3.10476 0.00935 -3.12881 3.13772 -0.00044 -3.12893 0.00670 0.00894 -3.13861 -0.01069 3.13173 3.11239 -0.02837 -0.00344 3.13733 -3.13900 0.00177 -3.12655 -1.05019 1.07664 0.00881 2.08518 -2.07118</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">0.000037 0.000008 0.003440 0.000793</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">-1.334423e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">13 17 43 19 8 10 13 12 16 33 19 41 42 9 10 11 23 9 12 24 25 26 27 28 14 29 30 31 32 15 19 34 35 16 18 17 20 21 36 21 22 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2819 1.4237 0.987 1.2665 1.4834 1.482 1.3862 1.458 1.3921 1.0213 1.3868 1.0201 1.0184 1.5531 1.5467 1.5399 1.11 1.5534 1.5507 1.1073 1.1039 1.1066 1.1108 1.1026 1.5447 1.1059 1.1088 1.111 1.1058 1.5067 1.5359 1.1069 1.1099 1.4361 1.428 1.4382 1.4033 1.3991 1.0938 1.4224 1.5189 1.0951 1.1021 1.1097 1.1091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">17 8 8 10 12 12 16 19 19 41 9 9 9 10 10 11 4 4 4 9 9 12 7 7 7 8 8 25 4 4 4 7 7 27 7 7 7 14 14 29 5 5 5 8 8 31 1 1 4 11 11 11 19 19 34 13 13 16 5 5 15 2 2 16 15 15 21 3 3 6 17 17 21 18 18 20 20 20 20 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">43 10 13 13 16 33 33 41 42 42 10 11 23 11 23 23 9 12 24 12 24 24 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 8 31 32 31 32 32 4 15 15 19 34 35 34 35 35 16 18 18 15 17 17 16 20 20 21 36 36 6 14 14 21 22 22 20 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">110.9066 112.7844 127.5042 119.7047 127.5581 118.3681 114.0587 118.5705 122.1554 119.2741 102.4355 113.7395 108.7983 114.2228 108.4843 108.8581 103.1159 110.6688 110.5327 113.8156 111.1595 107.5496 105.3584 112.7313 109.2516 112.2837 109.6037 107.5744 103.847 110.5609 109.4971 111.1355 114.6387 107.1612 112.8608 110.5098 109.4014 107.9133 109.4576 106.4892 111.7099 112.2983 107.179 108.4334 109.4608 107.651 118.8125 120.3704 120.799 111.9589 110.982 109.0546 110.7096 107.1609 106.7494 128.3547 113.4238 118.1697 128.2482 114.3263 117.4203 113.6228 122.3373 124.0396 122.7412 116.2588 120.9921 121.6642 122.9252 115.3976 117.4164 120.7347 121.8479 120.2041 120.3494 119.4464 110.3562 112.3682 112.2943 106.7095 106.9119 107.8935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">43 43 10 10 10 13 13 13 8 8 8 13 13 13 8 8 10 10 16 16 16 33 33 33 12 12 33 33 41 41 42 42 10 10 10 11 11 11 23 23 23 9 9 9 11 11 11 23 23 23 9 9 9 10 10 10 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 9 9 9 24 24 24 7 7 7 29 29 29 30 30 30 1 1 4 4 11 11 34 34 35 35 13 13 18 18 13 13 16 16 5 5 15 15 2 2 16 16 15 15 36 36 17 17 22 22 17 17 17 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">2 2 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 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">17 17 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 16 16 16 16 19 19 19 19 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">16 20 9 12 24 9 12 24 7 27 28 7 27 28 1 15 1 15 8 31 32 8 31 32 15 17 15 17 3 14 3 14 8 25 26 8 25 26 8 25 26 4 27 28 4 27 28 4 27 28 14 29 30 14 29 30 14 29 30 7 25 26 7 25 26 7 25 26 5 31 32 5 31 32 5 31 32 19 34 35 19 34 35 19 34 35 16 18 16 18 3 6 3 6 3 6 5 17 5 17 21 36 21 36 2 20 2 20 21 22 21 22 20 37 20 37 18 37 18 37 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-177.7994 2.0079 4.0761 -117.999 122.9606 -176.8716 61.0533 -57.9872 17.8063 -101.4747 140.6784 -161.3281 79.3909 -38.456 175.5038 -2.9522 -5.5022 176.0418 41.2532 -80.8286 161.1495 -137.2422 100.676 -17.3459 2.4602 -178.3964 -178.9896 0.1537 1.2837 -177.4404 -178.7945 2.4814 35.0406 157.8213 -82.6355 158.8174 -78.4019 41.1413 -79.6689 43.1118 162.655 -31.7764 87.1112 -151.1982 -155.2298 -36.3423 85.3483 83.162 -157.9504 -36.2598 -179.5783 59.4842 -57.4542 -62.4607 176.6017 59.6633 58.9413 -61.9962 -178.9347 -24.405 -147.4721 93.0331 95.5283 -27.5387 -147.0335 -142.8529 94.0801 -25.4147 -79.6029 44.6737 161.8516 164.8271 -70.8963 46.2816 41.2258 165.5024 -77.3197 -169.6024 66.1342 -51.1886 -47.1981 -171.4614 71.2158 68.3052 -55.9582 -173.281 157.4941 -19.8103 -24.074 158.6216 33.6289 -147.6648 158.044 -23.2497 -85.9034 92.8029 1.1705 -177.9501 178.3646 -0.756 178.699 -0.2876 1.0967 -177.8899 0.5359 -179.2676 179.778 -0.0255 -179.2746 0.384 0.5123 -179.8291 -0.6127 179.4348 178.3271 -1.6253 -0.1969 179.756 -179.8514 0.1014 -179.1384 -60.1712 61.687 0.5048 119.472</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.3828"
                                 y3="-2.3369"
                                 z3="0.5109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.5707"
                                 y3="1.8621"
                                 z3="0.4225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.6562"
                                 y3="0.2941"
                                 z3="-0.9434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.3701"
                                 y3="-0.2716"
                                 z3="-0.1447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.9017"
                                 y3="1.6406"
                                 z3="0.6335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.9638"
                                 y3="-1.1339"
                                 z3="0.8323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.4895" y3="0.7449" z3="0.0548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.1839"
                                 y3="1.1219"
                                 z3="-0.5284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.6018"
                                 y3="1.6191"
                                 z3="-0.8323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7840"
                                 y3="-0.6052"
                                 z3="-0.0154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.9351"
                                 y3="0.6936"
                                 z3="-0.4047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.4705"
                                 y3="1.8448"
                                 z3="0.6383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6252"
                                 y3="-1.1831"
                                 z3="0.1508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.7652"
                                 y3="-0.2223"
                                 z3="0.4850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.0568"
                                 y3="-0.7800"
                                 z3="0.0199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.5957"
                                 y3="0.4937"
                                 z3="0.2924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.9993"
                                 y3="0.6402"
                                 z3="0.1681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.9158"
                                 y3="-1.8366"
                                 z3="-0.3601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.2087"
                                 y3="-0.3059"
                                 z3="0.0295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.8365"
                                 y3="-0.4105"
                                 z3="-0.2068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.2913"
                                 y3="-1.6531"
                                 z3="-0.4750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.3119"
                                 y3="-0.2158"
                                 z3="-0.3273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.4407"
                                 y3="1.1255"
                                 z3="1.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.4356"
                                 y3="1.1767"
                                 z3="-1.4317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.7377"
                                 y3="2.6887"
                                 z3="-0.6453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.8307"
                                 y3="1.4352"
                                 z3="-1.8901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.0660"
                                 y3="-1.1814"
                                 z3="-0.9041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.9513"
                                 y3="-1.2216"
                                 z3="0.8735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.3591"
                                 y3="1.7056"
                                 z3="-0.3924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.9918"
                                 y3="0.3484"
                                 z3="-1.4452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.0610"
                                 y3="1.5230"
                                 z3="1.6034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.2920"
                                 y3="2.9232"
                                 z3="0.5587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.4644"
                                 y3="2.4439"
                                 z3="0.8977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.3621"
                                 y3="-1.2415"
                                 z3="0.4797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.7513"
                                 y3="0.1415"
                                 z3="1.5194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.5209"
                                 y3="-2.8270"
                                 z3="-0.5796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.9155"
                                 y3="-2.4912"
                                 z3="-0.7718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.8169"
                                 y3="-1.1416"
                                 z3="-0.6254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.7433"
                                 y3="0.0867"
                                 z3="0.6328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.5433"
                                 y3="0.5337"
                                 z3="-1.0914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.9496"
                                 y3="-1.2847"
                                 z3="0.6455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.5712"
                                 y3="-1.6199"
                                 z3="1.6324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.5317"
                                 y3="1.8463"
                                 z3="0.3011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.18949999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21N3O3/c1-9-2-4-12-14(15(9)21)18-7-11-6-10(3-5-13(17)20)8-19(11)16(12)22/h2,4,10-11,18,21H,3,5-8,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,18,14,9,12,10,20,7,8,15,19,16,17,13,6,5,4,3,2,1/CRV:2.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:43O1OO1NNNCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s4s7;s7;s5s8;s1s4;s11;s13;s5s15;s2s16;s15;s3s6s14;s17;s18s20;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s18;s21;s22;s22;s22;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.931098 0.000000 7.654062 11.417863 0.000000 2.293934 5.411644 6.361839 0.000000 4.259412 2.686474 8.805528 3.069720 0.000000 7.451378 11.924288 2.299329 6.721233 9.291634 0.000000 4.237408 7.157497 4.308249 2.359010 4.518828 4.914647 0.000000 3.655761 4.904929 6.538207 1.457305 2.443110 7.273732 2.407912 0.000000 4.625231 6.303438 5.226368 2.358946 3.797834 6.253075 1.529439 1.532972 0.000000 2.823260 6.830925 5.040660 1.458465 4.364524 5.275267 1.524936 2.409640 2.376559 0.000000 5.354112 8.625444 2.802532 3.702491 6.003574 3.747392 1.517739 3.777598 2.546307 2.542768 0.000000 4.184559 4.105911 7.462995 2.408079 1.445702 8.011186 3.211207 1.520530 2.551085 3.393021 4.671448 0.000000 1.232755 4.991396 7.509872 1.381584 3.136197 7.619697 3.664390 2.535543 3.711919 2.483110 4.962552 3.070793 0.000000 5.565439 9.565964 2.425464 4.440254 6.923872 2.405301 2.509852 4.880795 3.890133 3.047059 1.522992 5.631071 5.485548 0.000000 2.338225 3.669124 8.831648 2.485037 2.501972 9.064020 4.795350 2.989748 4.457273 3.844938 6.185034 3.128632 1.493018 6.860542 0.000000 3.599578 2.406256 9.336203 3.093980 1.383244 9.712086 5.096942 2.965556 4.488929 4.525936 6.570940 2.541966 2.591250 7.398148 1.409603 0.000000 4.696776 1.372682 10.718904 4.474470 2.370089 11.125563 6.490634 4.268057 5.773332 5.918720 7.955228 3.758268 3.835267 8.812536 2.410858 1.416688 0.000000 2.724891 4.126928 9.823610 3.645924 3.755870 9.976076 6.004461 4.288262 5.707324 4.870655 7.303337 4.530894 2.436171 7.894170 1.413748 2.441008 2.754543 0.000000 6.914086 11.002279 1.227514 5.841299 8.362551 1.378495 3.864876 6.216758 5.066740 4.435039 2.521267 7.043285 6.891036 1.515969 8.279091 8.844543 10.252686 9.260201 0.000000 4.905258 2.373053 11.537816 5.208823 3.677794 11.868029 7.421163 5.258906 6.779545 6.626127 8.843029 4.986234 4.296491 9.628429 2.813300 2.467380 1.394785 2.397155 11.048223 0.000000 4.088515 3.638709 11.129184 4.873017 4.217513 11.342657 7.211820 5.266013 6.750080 6.182119 8.554858 5.298420 3.748708 9.218947 2.449535 2.841252 2.399597 1.392435 10.598088 1.383195 0.000000 6.352627 2.812765 12.992736 6.684727 4.880494 13.357836 8.861918 6.635156 8.139320 8.111258 10.287566 6.269004 5.788161 11.106846 4.306361 3.833740 2.515209 3.763185 12.526007 1.493062 2.484043 0.000000 4.504323 7.080962 4.751044 2.783742 4.395999 5.062285 1.098497 2.773683 2.149415 2.153016 2.153206 3.031702 3.949737 2.752959 4.999096 5.137245 6.522896 6.289026 4.166403 7.548732 7.447901 8.966557 0.000000 4.015205 4.583327 7.163173 2.098355 2.574821 8.075623 3.309433 1.096692 2.169331 3.179261 4.515654 2.175425 2.847615 5.716578 2.926450 2.846936 3.942987 4.047184 6.962753 4.836063 4.877445 6.139190 3.821645 0.000000 5.575838 6.451308 5.478560 3.299137 3.997384 6.641362 2.198568 2.209711 1.094295 3.353907 2.977731 2.689971 4.605204 4.349397 5.183879 4.947288 6.145823 6.497287 5.423359 7.281307 7.431626 8.563487 2.434877 2.761848 0.000000 4.989301 6.819698 5.048148 2.844809 4.510161 6.352988 2.166372 2.159707 1.097796 2.771266 2.680463 3.443269 4.129432 4.123069 4.864963 5.024216 6.233547 5.964465 5.087551 7.119808 7.001356 8.453998 3.051865 2.326600 1.769022 0.000000 3.055164 7.420818 4.821678 2.068937 5.105932 5.196709 2.193051 2.998106 2.839619 1.096047 2.694172 4.239188 2.890566 3.183575 4.244099 5.095981 6.423060 5.054063 4.335905 6.980331 6.389201 8.453064 3.068408 3.478074 3.892613 2.806093 0.000000 2.612163 7.228353 5.266361 2.106994 4.805767 5.013436 2.197055 3.252848 3.331888 1.094569 3.039284 3.914491 2.676216 3.011240 4.121712 4.894399 6.274833 5.058523 4.435797 6.920922 6.401148 8.410352 2.406812 4.094274 4.200336 3.835442 1.781750 0.000000 6.296298 8.968271 2.751836 4.459013 6.344629 4.043156 2.149032 4.217997 2.793510 3.480383 1.097302 4.940319 5.786441 2.156744 6.892893 7.092735 8.444648 8.091501 2.764987 9.437764 9.279930 10.842797 2.489343 4.934473 2.811082 2.951106 3.722219 3.996061 0.000000 5.493113 8.893593 2.711785 3.897744 6.381545 4.027034 2.159657 3.992359 2.775324 2.797867 1.097733 5.147068 5.119511 2.156274 6.324980 6.814361 8.157546 7.325749 2.741805 8.946980 8.576540 10.379511 3.067108 4.504235 3.346313 2.459558 2.518290 3.464810 1.756499 0.000000 4.024418 4.674068 7.288152 2.542103 2.083918 7.549936 3.083610 2.182986 2.950724 3.248657 4.548537 1.096660 3.122714 5.252532 3.434312 3.033625 4.283647 4.826192 6.717974 5.460828 5.683555 6.769400 2.585765 3.077675 3.106578 3.973761 4.257401 3.480651 4.853230 5.205654 0.000000 5.261101 4.410415 7.579311 3.337648 2.059561 8.317545 3.568704 2.157070 2.687385 4.133881 4.875206 1.095968 4.139940 5.956079 4.137453 3.358634 4.371353 5.512188 7.277791 5.687884 6.164857 6.846715 3.312917 2.651900 2.371558 3.566037 4.954562 4.723437 4.901007 5.384808 1.762192 0.000000 5.228644 2.236248 9.549693 4.061395 1.015738 10.084438 5.304546 3.285565 4.495239 5.308452 6.761168 2.098058 4.134688 7.716609 3.366037 2.046193 2.478219 4.484251 9.139903 3.872257 4.691192 4.835068 5.082611 3.338852 4.483126 5.218926 6.075673 5.738892 6.983523 7.180726 2.668783 2.250327 0.000000 4.869800 9.456771 3.105829 4.155315 6.896763 2.627689 2.762780 4.905026 4.186124 2.701222 2.170047 5.736238 4.998474 1.096032 6.451874 7.173352 8.576182 7.350322 2.118480 9.261538 8.715630 10.753492 3.108016 5.702549 4.857939 4.380486 2.681527 2.442833 3.073429 2.523914 5.335633 6.245928 7.769041 0.000000 5.789518 9.542711 3.117261 4.704763 6.877102 2.644600 2.761319 5.100570 4.199184 3.423162 2.161749 5.562802 5.703892 1.096598 7.031919 7.457076 8.868355 8.138171 2.131662 9.757581 9.432223 11.221959 2.548846 6.056778 4.500660 4.672072 3.851526 3.180445 2.501042 3.067328 5.007378 5.839150 7.599598 1.773455 0.000000 2.449665 5.214743 9.700143 3.882923 4.670596 9.737535 6.185874 4.786687 6.068634 4.877180 7.355620 5.245297 2.613345 7.810575 2.182888 3.434098 3.842681 1.088586 9.106748 3.367559 2.126805 4.610174 6.558020 4.593927 6.968711 6.230584 4.883948 4.968841 8.240989 7.297101 5.453356 6.271246 5.474303 7.142242 8.130356 0.000000 4.713226 4.527302 11.903427 5.766927 5.303737 12.063713 8.123401 6.254408 7.705415 7.000888 9.413333 6.367676 4.579191 10.022146 3.424494 3.927292 3.395365 2.144014 11.365098 2.157494 1.086337 2.706466 8.404675 5.827389 8.432819 7.885330 7.104535 7.174388 10.187015 9.373195 6.732128 7.243115 5.757633 9.444674 10.277535 2.425657 0.000000 6.642105 3.894319 13.553110 7.255408 5.786593 13.857584 9.520012 7.358264 8.862211 8.639173 10.909728 7.126873 6.240301 11.671467 4.817231 4.618993 3.426853 3.971397 13.068800 2.152142 2.581261 1.095899 9.683248 6.837077 9.372981 9.111550 8.887360 8.895754 11.535329 10.941671 7.596698 7.778111 5.841224 11.233934 11.835107 4.615007 2.336274 0.000000 6.807691 2.813621 13.493481 7.164729 5.084850 13.762785 9.274260 7.099727 8.610195 8.579845 10.745835 6.514520 6.267046 11.513596 4.805216 4.181400 2.837577 4.397123 12.971986 2.141967 3.204127 1.095173 9.253574 6.725871 8.962773 9.038637 9.031827 8.795775 11.266550 10.937502 6.903489 7.047730 4.892397 11.185592 11.528872 5.271454 3.458225 1.759888 0.000000 6.982798 2.819165 13.202504 7.024233 5.073949 13.744936 9.107681 6.776295 8.221185 8.473417 10.502095 6.449011 6.286046 11.442847 4.805151 4.183306 2.840707 4.394528 12.828673 2.141774 3.198992 1.095055 9.262574 6.150874 8.568430 8.460171 8.780472 8.893826 10.987460 10.542668 7.089490 6.892844 4.923699 11.160082 11.599055 5.266493 3.449913 1.760296 1.792394 0.000000 8.399651 12.911622 2.586522 7.687627 10.276460 1.014612 5.854989 8.214369 7.135160 6.238039 4.597043 8.982867 8.589659 3.360782 10.038632 10.700034 12.112364 10.925783 2.090033 12.844259 12.297596 14.334548 6.029047 8.982473 7.486105 7.160172 6.085120 6.002963 4.786525 4.764685 8.542275 9.254076 11.064242 3.591589 3.609276 10.654151 12.999045 14.821781 14.756768 14.709437 0.000000 7.080252 11.735848 3.210197 6.590117 9.133384 1.015131 4.974070 7.279020 6.423457 5.163540 4.055993 7.910621 7.360306 2.555670 8.817481 9.502366 10.908148 9.696401 2.104113 11.618129 11.065087 13.106723 4.989878 8.142784 6.864013 6.649360 5.188732 4.698728 4.477963 4.472039 7.339260 8.300368 9.934602 2.520323 2.535219 9.434846 11.767906 13.585568 13.460594 13.566399 1.728096 0.000000 6.637345 0.968767 12.349211 6.286134 3.650986 12.856955 8.100210 5.820731 7.226551 7.722013 9.562802 5.072421 5.768327 10.504241 4.364797 3.232599 1.954640 4.565509 11.939126 2.415453 3.792983 2.292565 8.043121 5.424131 7.378990 7.692548 8.267074 8.107709 9.916081 9.797465 5.632856 5.355420 3.181413 10.365987 10.494317 5.628524 4.510513 3.381965 2.161988 2.164558 13.844393 12.659664 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8966533 0.1063705 0.0984029</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="262">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="262">1.13242 0.85928 0.96561 0.85061 1.31171 1.05910 1.04311 0.44030 0.23325 0.36794 1.13215 0.85962 0.93578 0.88069 1.05760 1.13773 1.30821 0.25359 0.36561 0.52563 1.13245 0.85926 0.97187 0.83700 1.27438 1.07846 1.05450 0.40481 0.34588 0.26628 1.15915 0.83101 0.81982 0.68632 0.95791 0.97749 1.16853 0.09644 0.08188 0.38557 1.15898 0.83130 0.80702 0.71795 0.95403 0.99303 1.20650 0.10547 0.18010 0.45924 1.15913 0.83127 0.82610 0.72346 0.99746 1.10262 1.04871 0.22430 0.40279 0.30812 1.17425 0.81406 0.72319 0.55058 0.88773 0.85909 0.90373 0.01891 -0.00200 0.12924 1.17430 0.81407 0.73462 0.56000 0.93023 0.77807 0.91356 0.06350 -0.00844 0.13587 1.17423 0.81411 0.72178 0.66400 0.85218 0.92064 0.91719 0.07352 0.24623 0.18337 1.17426 0.81418 0.73441 0.62575 0.77164 0.92723 0.96582 0.05063 0.10156 0.27891 1.17423 0.81417 0.72374 0.63222 0.86937 0.91308 0.90559 0.07221 0.18952 0.15812 1.17427 0.81414 0.73599 0.60611 0.79209 0.94461 0.92615 0.08598 0.21158 0.16133 1.17440 0.81393 0.78479 0.22580 0.91058 0.85887 0.77285 0.09894 0.07101 0.16890 1.17419 0.81414 0.72556 0.64110 0.87751 0.92179 0.91173 0.10179 0.21351 0.19722 1.17422 0.81387 0.74446 0.44812 0.89942 0.90163 0.85227 -0.03291 -0.14803 0.21545 1.17427 0.81387 0.75932 0.29931 0.90483 0.88408 0.82755 -0.04614 -0.02024 0.18548 1.17425 0.81385 0.75902 0.34017 0.92635 0.79146 0.87626 0.05751 0.07438 0.20320 1.17435 0.81398 0.75156 0.55155 0.92414 0.93008 0.77003 0.07709 0.16422 0.22642 1.17454 0.81410 0.79263 0.20558 0.90672 0.77076 0.81383 0.12863 0.09889 0.07177 1.17426 0.81395 0.75053 0.33976 0.89298 0.92802 0.81812 -0.12815 -0.15790 0.20152 1.17430 0.81402 0.74623 0.53299 0.93118 0.91500 0.80840 0.17766 0.12626 0.25985 1.17414 0.81428 0.72024 0.74360 0.89282 0.94063 0.92565 0.15232 0.31681 0.21016 0.52277 0.22558 0.51982 0.19758 0.51858 0.24300 0.51734 0.24557 0.51859 0.24407 0.51709 0.22409 0.51624 0.24907 0.51450 0.25518 0.51947 0.23847 0.52067 0.26538 0.49462 0.17603 0.51634 0.21838 0.51478 0.24449 0.51491 0.22122 0.52123 0.24180 0.51232 0.22616 0.51277 0.25606 0.51307 0.25601 0.49171 0.17904 0.49632 0.18606 0.48815 0.13178</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0412 2.9321 2.0611</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7322</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.6236 -130.7302 -130.5873</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.7310 23.5690 2.9699</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.0234 -8.0832 -7.9402 -18.7310 23.5690 2.9699</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-190.4421 24.0092 5.0681 6.0626 -108.1055 142.3778 7.6222 -2.9859 -3.3988 -19.8377</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10421.7784 -1342.9231 -373.6949 -1011.1355 1024.1712 13.7829 37.0225 -6.5082 -13.2467 -2017.2232 -2099.1794 -284.4607 -59.1643 39.9205 -42.5850</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.306603"
                                 y3="-2.384688"
                                 z3="0.317709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.581274"
                                 y3="1.959771"
                                 z3="0.241813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.895963"
                                 y3="0.957087"
                                 z3="0.043891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.368104"
                                 y3="-0.24584"
                                 z3="-0.179954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.01293"
                                 y3="1.734131"
                                 z3="0.389081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="7.101574"
                                 y3="-1.304647"
                                 z3="0.506061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.53209"
                                 y3="0.710364"
                                 z3="0.11782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.209218"
                                 y3="1.172247"
                                 z3="-0.585235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.674908"
                                 y3="1.651972"
                                 z3="-0.771493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.786992"
                                 y3="-0.638919"
                                 z3="-0.010934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.016031"
                                 y3="0.654003"
                                 z3="-0.289522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.576861"
                                 y3="1.9644"
                                 z3="0.491386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.634543"
                                 y3="-1.172891"
                                 z3="0.058283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.847176"
                                 y3="-0.295701"
                                 z3="0.601175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.086104"
                                 y3="-0.77655"
                                 z3="-0.019661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.663608"
                                 y3="0.528248"
                                 z3="0.143142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.095798"
                                 y3="0.633157"
                                 z3="0.064428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.96566"
                                 y3="-1.881428"
                                 z3="-0.231344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.354912"
                                 y3="-0.146543"
                                 z3="0.349321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.951973"
                                 y3="-0.455642"
                                 z3="-0.160594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.355359"
                                 y3="-1.738485"
                                 z3="-0.307864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.456228"
                                 y3="-0.258132"
                                 z3="-0.233723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.462037"
                                 y3="1.051894"
                                 z3="1.171616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.358377"
                                 y3="1.243969"
                                 z3="-1.533343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.802877"
                                 y3="2.717279"
                                 z3="-0.511873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.974705"
                                 y3="1.527533"
                                 z3="-1.82946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.141748"
                                 y3="-1.209549"
                                 z3="-0.895482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.883259"
                                 y3="-1.302529"
                                 z3="0.86433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="4.472012"
                                 y3="1.659933"
                                 z3="-0.232367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.095574"
                                 y3="0.332067"
                                 z3="-1.347545">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.176245"
                                 y3="1.691076"
                                 z3="1.490992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.408742"
                                 y3="3.047884"
                                 z3="0.347576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-2.640611"
                                 y3="2.534205"
                                 z3="0.483563">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.529505"
                                 y3="-1.347156"
                                 z3="0.463897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.666658"
                                 y3="-0.04357"
                                 z3="1.666841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.495181"
                                 y3="-2.865251"
                                 z3="-0.315642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.992784"
                                 y3="-2.612048"
                                 z3="-0.480652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.961976"
                                 y3="-1.223157"
                                 z3="-0.400031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.872969"
                                 y3="0.162957"
                                 z3="0.704574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.752839"
                                 y3="0.409582"
                                 z3="-1.068118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.11366"
                                 y3="-1.252153"
                                 z3="0.389328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.672327"
                                 y3="-2.199601"
                                 z3="0.733862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.567668"
                                 y3="1.980319"
                                 z3="0.215347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.18949999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21N3O3/c1-9-2-4-12-14(15(9)21)18-7-11-6-10(3-5-13(17)20)8-19(11)16(12)22/h2,4,10-11,18,21H,3,5-8,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,18,14,9,12,10,20,7,8,15,19,16,17,13,6,5,4,3,2,1/CRV:2.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:43O1OO1NNNCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s4s7;s7;s5s8;s1s4;s11;s13;s5s15;s2s16;s15;s3s6s14;s17;s18s20;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s18;s21;s22;s22;s22;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 6.095318 0.000000 7.944771 11.522652 0.000000 2.297296 5.434975 6.641542 0.000000 4.458847 2.582439 8.949376 3.148557 0.000000 7.488861 12.133227 2.317610 6.850643 9.608436 0.000000 4.204460 7.223319 4.371466 2.384499 4.666786 5.009110 0.000000 3.705829 4.924735 6.719721 1.483398 2.490572 7.404762 2.470498 0.000000 4.626810 6.345183 5.329834 2.378938 3.867019 6.310503 1.553147 1.553407 0.000000 2.745697 6.882723 5.352740 1.481998 4.497864 5.381010 1.546711 2.469719 2.416442 0.000000 5.318602 8.712118 2.914967 3.758869 6.162431 3.740299 1.539865 3.853291 2.590192 2.591886 0.000000 4.360936 4.012185 7.553677 2.495760 1.458007 8.345373 3.373090 1.550658 2.600565 3.552097 4.839589 0.000000 1.281912 5.042216 7.825952 1.386175 3.234216 7.750185 3.684801 2.574048 3.741917 2.480675 5.008627 3.167570 0.000000 5.568272 9.701132 2.465273 4.546948 7.157252 2.471706 2.570101 5.007304 3.967484 3.139619 1.544694 5.877099 5.577942 0.000000 2.422097 3.712370 9.148063 2.516045 2.544787 9.217847 4.853611 3.063689 4.539623 3.875550 6.273385 3.170455 1.506715 6.977609 0.000000 3.751152 2.395086 9.569699 3.145613 1.392128 9.942334 5.198951 3.032886 4.574061 4.603678 6.694818 2.557013 2.649185 7.569713 1.436145 0.000000 4.850726 1.423747 10.996552 4.556181 2.378210 11.372391 6.628554 4.387009 5.919274 6.019225 8.119575 3.786478 3.904118 9.007090 2.456261 1.438183 0.000000 2.761398 4.193911 10.265696 3.713727 3.790104 10.110670 6.088067 4.419279 5.857606 4.917327 7.428042 4.584658 2.453572 8.015487 1.428000 2.457237 2.772694 0.000000 7.027522 11.137696 1.266500 6.010978 8.576672 1.386823 3.924518 6.354695 5.137442 4.608483 2.553303 7.247464 7.070401 1.535886 8.472532 9.046079 10.483627 9.498424 0.000000 5.052668 2.476604 11.933616 5.324247 3.706106 12.101786 7.579465 5.428465 6.980744 6.743117 9.037313 5.042150 4.382072 9.830015 2.887221 2.509364 1.403265 2.446080 11.322597 0.000000 4.147451 3.745701 11.575063 4.955346 4.246383 11.493999 7.322229 5.420763 6.933562 6.247054 8.706579 5.350440 3.781327 9.359201 2.481512 2.864177 2.414676 1.399125 10.847861 1.422435 0.000000 6.530254 2.942904 13.410251 6.824555 4.909164 13.618241 9.047179 6.826253 8.369772 8.255017 10.512056 6.327115 5.900345 11.334259 4.405969 3.891580 2.540654 3.849566 12.824886 1.518928 2.571107 0.000000 4.494955 7.162193 4.576073 2.809877 4.593816 5.246098 1.109970 2.859406 2.180674 2.170935 2.169824 3.245040 3.972151 2.798267 5.044595 5.253970 6.663814 6.327130 4.155345 7.682122 7.513453 9.122862 0.000000 4.073847 4.636422 7.429362 2.139853 2.583316 8.142818 3.371332 1.107347 2.209328 3.235058 4.585913 2.160158 2.907018 5.833055 3.059211 2.938868 4.110265 4.273316 7.109585 5.086673 5.135436 6.413198 3.912599 0.000000 5.582846 6.472962 5.417257 3.308899 4.042114 6.729656 2.226201 2.220867 1.103928 3.393413 3.033908 2.690076 4.625961 4.425458 5.251027 5.017009 6.282520 6.630667 5.446480 7.471199 7.603902 8.783123 2.458075 2.808035 0.000000 5.012003 6.888966 5.296568 2.906353 4.567914 6.305608 2.184112 2.188896 1.106642 2.834746 2.702125 3.476732 4.202860 4.181299 5.007428 5.138450 6.421661 6.211456 5.170670 7.395739 7.283669 8.764452 3.077366 2.368832 1.783551 0.000000 2.974425 7.519113 5.308417 2.141618 5.251353 5.154924 2.205723 3.082836 2.902002 1.110808 2.711632 4.403202 2.935780 3.224041 4.339272 5.214415 6.574495 5.194047 4.519985 7.171423 6.545034 8.675732 3.080519 3.560512 3.960046 2.896867 0.000000 2.503069 7.267759 5.559333 2.121984 4.962606 5.230600 2.242766 3.320869 3.383549 1.102604 3.115784 4.106593 2.646856 3.141299 4.100480 4.954378 6.335286 5.004762 4.647281 6.963338 6.362740 8.476057 2.443914 4.154326 4.249618 3.908212 1.781123 0.000000 6.284640 9.070652 2.538868 4.525127 6.515073 4.030957 2.188060 4.305086 2.848598 3.541622 1.105930 5.109563 5.846903 2.158714 6.999327 7.234555 8.634218 8.237730 2.673392 9.658794 9.459251 11.095288 2.526040 5.019783 2.884508 2.967285 3.755500 4.084185 0.000000 5.434426 8.970126 3.188875 3.948579 6.503497 3.892394 2.175979 4.048553 2.816666 2.838819 1.108776 5.279946 5.158998 2.180943 6.419147 6.924390 8.317626 7.483748 2.865838 9.159009 8.762785 10.626828 3.087517 4.550139 3.412337 2.481827 2.529501 3.529679 1.774417 0.000000 4.243281 4.586603 7.255960 2.615343 2.142306 7.931651 3.190999 2.174508 2.923548 3.396903 4.671287 1.111041 3.234965 5.474834 3.466816 3.058732 4.303159 4.848717 6.880135 5.490329 5.697611 6.797959 2.733329 3.062626 2.996912 3.959638 4.413839 3.687266 4.957542 5.305905 0.000000 5.433614 4.313375 7.604102 3.424967 2.073907 8.681848 3.763679 2.184039 2.746358 4.306076 5.071013 1.105841 4.236699 6.234464 4.192219 3.387445 4.416499 5.583108 7.480065 5.759677 6.238167 6.916628 3.592268 2.606627 2.395665 3.568161 5.116242 4.944330 5.107298 5.526116 1.789521 0.000000 5.447074 2.038281 9.676097 4.149853 1.021288 10.471269 5.497000 3.334485 4.580088 5.469635 6.960152 2.140982 4.236477 8.005571 3.394379 2.034767 2.430479 4.484926 9.387431 3.833604 4.671466 4.782320 5.357956 3.307750 4.557301 5.259715 6.228035 5.943982 7.201827 7.319738 2.792648 2.294254 0.000000 4.948311 9.694915 3.329574 4.352551 7.232108 2.572766 2.888395 5.110083 4.320842 2.872011 2.199075 6.086225 5.182884 1.106941 6.657755 7.440490 8.858729 7.546278 2.187855 9.543752 8.926901 11.061599 3.245108 5.881691 4.990617 4.477759 2.751041 2.676744 3.087179 2.507869 5.694722 6.611822 8.153277 0.000000 5.659886 9.569134 2.933441 4.682855 7.029210 2.977674 2.743039 5.139925 4.215555 3.385535 2.176529 5.736561 5.653809 1.109865 6.998667 7.508757 8.933439 8.076702 2.143983 9.799356 9.389835 11.286132 2.511104 6.095073 4.535452 4.683919 3.781557 3.158530 2.558672 3.090916 5.147196 6.087465 7.838448 1.779107 0.000000 2.328508 5.286150 10.145596 3.883056 4.677982 9.757479 6.184365 4.867017 6.164637 4.835949 7.401467 5.258971 2.542809 7.832838 2.148866 3.428512 3.865914 1.093785 9.282117 3.444718 2.174840 4.742750 6.490761 4.788989 7.048152 6.447331 4.957689 4.796371 8.308189 7.397683 5.422316 6.305415 5.460221 7.229005 7.948840 0.000000 4.759135 4.646808 12.424015 5.867578 5.340902 12.204769 8.247443 6.433712 7.919884 7.076668 9.584486 6.433436 4.621243 10.166643 3.468480 3.959248 3.410726 2.169145 11.642069 2.180411 1.095116 2.782726 8.469287 6.120029 8.636185 8.215918 7.282900 7.127677 10.387195 9.592578 6.753022 7.330364 5.739891 9.652259 10.223190 2.515822 0.000000 6.793990 4.026256 14.035419 7.398220 5.819047 14.092945 9.702782 7.562955 9.110440 8.777082 11.137890 7.191998 6.344209 11.887753 4.911035 4.673160 3.446244 4.053679 13.381335 2.164838 2.658667 1.102140 9.821301 7.139932 9.610525 9.459060 9.117206 8.935496 11.793066 11.206512 7.623311 7.857836 5.794195 11.524577 11.869647 4.759817 2.411066 0.000000 7.053888 2.948653 13.807630 7.306343 5.117431 14.052798 9.439231 7.269089 8.801258 8.726390 10.945304 6.552223 6.412499 11.729572 4.931660 4.262320 2.888521 4.508050 13.236270 2.195771 3.313438 1.109680 9.388860 6.972573 9.125492 9.304017 9.257920 8.879454 11.481611 11.160140 6.913734 7.087771 4.856390 11.504555 11.581520 5.419956 3.555350 1.774651 0.000000 7.161174 2.972322 13.704966 7.205986 5.132698 14.048536 9.365192 7.020333 8.523992 8.668661 10.799746 6.556845 6.419232 11.740711 4.927939 4.266502 2.896983 4.504624 13.195891 2.194386 3.307580 1.109070 9.504889 6.465429 8.878916 8.831731 9.042404 9.013760 11.325155 10.852287 7.172368 7.015155 4.881819 11.520611 11.751181 5.423873 3.545865 1.776489 1.793793 0.000000 8.496386 13.095784 2.546145 7.831372 10.557733 1.020147 5.922762 8.325124 7.158140 6.368909 4.569992 9.267243 8.754823 3.410219 10.219034 10.926113 12.358431 11.114520 2.077780 13.101435 12.497961 14.617042 6.153165 9.038955 7.509629 7.094818 6.108705 6.248685 4.704078 4.655266 8.865595 9.545857 11.401743 3.586189 3.869694 10.753910 13.205493 15.096315 15.056592 15.029913 0.000000 6.993776 12.007749 3.238943 6.662993 9.540798 1.018375 5.097938 7.408182 6.486517 5.182370 4.030667 8.363518 7.409514 2.640761 8.905223 9.744219 11.154604 9.691422 2.112741 11.788376 11.086374 13.306559 5.337639 8.150411 7.031295 6.521488 4.915396 4.874109 4.546536 4.169084 7.912872 8.821953 10.449995 2.321903 3.088953 9.251365 11.735415 13.716173 13.749822 13.794566 1.758920 0.000000 6.836854 0.986963 12.506738 6.351806 3.567485 13.091418 8.199292 5.887812 7.316869 7.810418 9.688204 4.998460 5.856887 10.667620 4.447116 3.247659 2.001005 4.677934 12.111540 2.540535 3.946257 2.449871 8.139570 5.544082 7.442909 7.827748 8.416906 8.167900 10.054763 9.926611 5.547826 5.269886 2.991052 10.634226 10.533015 5.762090 4.680251 3.547541 2.290406 2.349283 14.059085 12.944423 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8779931 0.1026809 0.0936047</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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15225 NPrTT= 77553 LenC2= 12472 LenP2D= 39342.</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= 262 RedAO= T EigKep= 3.72D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43.</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">-1010.46851481210</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.35686587440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.111648937697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.78589891940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.429033045003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.75983432631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026064593094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.89278008462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132945758314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95511877242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062338687800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95617398544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001055213019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95687727068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000703285235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95694419441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066923736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95694594493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001750511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95702821661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082271683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95702846631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95702854834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95702870508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95702872588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95702872690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95702872707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.95702872712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1010.95702873</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007536421721e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.939791820335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.131265313368e+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=602845659.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228236 IEndB=      228236 NGot=  2818572288 MDV=  2224822222</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2224822222 LenY=  2224753137</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=  34453 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">-4.09621119e-01 1.15358810e+00 8.10916395e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025141298 -0.056907683 0.014707103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016020014 0.036511621 0.011711199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022059711 0.023837716 -0.040539239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002230739 -0.009588603 0.000304446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007772555 0.010721800 0.004971443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010443115 -0.007698982 0.006559523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003190968 0.000976943 -0.005743226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000559519 0.003319877 -0.003297103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000814917 0.001894903 -0.002071054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000651395 -0.009732655 0.006112051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001480247 0.001189183 0.002104298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009493645 0.009787317 0.001886785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015013014 0.044831282 -0.009312409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204429 0.002191834 -0.003090993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007043799 -0.005375172 -0.005954344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002912897 0.012419566 -0.002216766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008596910 -0.022732412 -0.005603125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003367499 -0.006778957 -0.002930321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015209761 -0.019209659 0.033622115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008013196 0.000626431 0.000377760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013052121 -0.019300506 -0.003679647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004676600 0.001638198 -0.000036632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181181 0.001277647 0.006892165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007900146 0.004927349 -0.001653471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000999889 0.005968468 0.000777379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002721539 -0.001008330 -0.005169028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010019726 -0.005389340 -0.004986948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065276 -0.005970481 0.002888471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004054140 0.004558636 -0.000487876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028856 -0.001666544 -0.005067395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011190603 -0.004539596 0.003969685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000164518 0.007458340 -0.000694485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006482974 0.000743758 -0.001201713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005034409 -0.005786937 0.001611577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002052883 0.000960090 0.007730301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007896589 -0.000479105 0.002518480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004814897 -0.003065588 -0.001791102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000551617 -0.003000916 -0.000910141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007521540 0.004111812 0.006423188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006343046 0.007125775 -0.005176630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004616485 0.001395823 -0.003900845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003430496 -0.000628158 0.001848037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015130075 0.000385255 -0.001501514</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056907683</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011345133</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">-1010.98065178961</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98068014040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028350792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98067970234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000438067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98068031652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000614185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98068035238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98068036280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98068036365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98068036367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98068036370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1010.98068036</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.006079540480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.878772814001e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.101677417906e+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=602845659.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228236 IEndB=      228236 NGot=  2818572288 MDV=  2224822222</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2224822222 LenY=  2224753137</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=  34453 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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-18.797388 -18.732913 -18.706570 -14.025380 -14.017848 -14.010885 -10.006914 -9.980885 -9.955889 -9.951196 -9.947076 -9.940269 -9.923973 -9.914198 -9.913405 -9.913242 -9.907970 -9.906595 -9.904760 -9.900372 -9.888171 -9.885991 -0.971975 -0.945229 -0.924921 -0.864302 -0.844762 -0.828968 -0.766951 -0.743444 -0.715578 -0.697792 -0.689952 -0.659689 -0.639033 -0.611364 -0.604569 -0.571016 -0.553628 -0.534023 -0.532189 -0.520184 -0.507485 -0.491550 -0.480528 -0.476521 -0.455997 -0.441373 -0.424226 -0.414665 -0.408614 -0.406548 -0.395524 -0.390685 -0.388843 -0.380834 -0.376746 -0.360967 -0.357827 -0.352798 -0.350684 -0.345901 -0.342596 -0.338475 -0.331056 -0.327134 -0.316557 -0.309713 -0.305402 -0.295909 -0.295527 -0.288758 -0.288147 -0.278025 -0.255156 -0.231827 -0.203242 -0.199011 -0.191853 -0.180197 -0.161407 -0.048000 -0.023950 -0.010762 0.019064 0.027569 0.048484 0.062057 0.071966 0.081946 0.087383 0.097818 0.098491 0.100525 0.107801 0.112196 0.114690 0.121753 0.125716 0.133428 0.138019 0.146472 0.149985 0.151868 0.156296 0.162609 0.166270 0.170302 0.174162 0.175002 0.179378 0.180797 0.184236 0.201858 0.205096 0.210249 0.214610 0.224112 0.227082 0.235481 0.240301 0.248372 0.249525 0.258645 0.261776 0.271611 0.273333 0.279917 0.292711 0.295638 0.299409 0.300985 0.306213 0.315952 0.319277 0.322754 0.332339 0.339592 0.346871 0.351350 0.357130 0.366597 0.370345 0.377931 0.382840 0.387933 0.393102 0.395380 0.397967 0.405493 0.412203 0.420631 0.428564 0.438487 0.441990 0.445486 0.452562 0.456380 0.461606 0.472831 0.480154 0.488059 0.495186 0.500974 0.505589 0.506888 0.518397 0.522438 0.532067 0.542006 0.566979 0.574617 0.580636 0.589399 0.604753 0.623270 0.644511 0.653454 0.667717 0.678692 0.709882 0.726766 0.738767 0.745557 0.747369 0.771952 0.777316 0.792944 0.803933 0.812834 0.834081 0.841830 0.846700 0.866104 0.869746 0.876247 0.882963 0.898322 0.904527 0.919618 0.940697 0.953413 0.958935 0.973782 0.991072 0.999181 1.002218 1.018933 1.032251 1.048626 1.052519 1.055977 1.075221 1.089001 1.099954 1.104255 1.110774 1.121451 1.134478 1.154619 1.161027 1.179558 1.187885 1.213216 1.229463 1.246443 1.266120 1.272063 1.299952 1.310256 1.322115 1.383530 1.393529 1.443298 1.512756 1.532393 1.591713 1.677056 1.729305 1.739391 22.308037 22.422769 22.501844 22.531779 22.555044 22.582060 22.602942 22.611510 22.630044 22.638191 22.654037 22.669852 22.693750 22.706482 22.717182 22.805373 31.441968 31.531307 31.563691 41.519092 41.552031 41.594049</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">29.117290 29.117770 29.117875 22.046059 22.044988 22.045782 15.958836 15.956596 15.954674 15.955180 15.958804 15.957860 15.957649 15.955049 15.957893 15.956250 15.956334 15.956080 15.954098 15.957439 15.954594 15.954178 2.547275 2.489111 2.299771 1.927900 1.966810 2.137977 1.590744 1.500303 1.555947 1.557845 1.529094 1.690933 1.527647 1.584188 1.577696 1.666254 1.634266 1.615212 1.503832 1.374659 1.408925 1.331431 1.400038 1.358381 1.395912 1.221400 1.533996 1.195216 1.301512 1.280101 1.568558 1.028903 1.380922 1.144119 1.210999 1.435359 1.419097 1.516267 1.332525 1.581101 1.458000 1.760942 1.540450 1.852091 1.580573 1.415285 1.630827 1.629851 1.738521 1.352988 1.158636 1.669969 1.273254 2.003722 2.333936 1.578502 2.001337 2.313673 1.633709 1.746341 2.117284 1.601549 1.554002 1.894685 1.280915 1.292369 1.245967 1.303451 1.326085 1.153607 1.434269 1.240270 1.298125 1.453449 1.415166 1.203003 1.490355 1.268914 1.287826 1.349469 1.425125 1.251035 1.472223 1.442670 1.298040 1.529395 1.647639 1.291246 1.704206 1.620775 1.573231 1.435830 1.688584 1.787822 1.565338 1.532282 1.318056 1.714043 1.343645 1.430312 1.284948 1.651547 1.870483 1.607489 1.378022 1.616799 1.437021 1.851747 1.582179 1.417336 1.434952 1.536230 1.674028 1.717399 1.678660 1.552467 1.810686 1.797602 1.883750 2.285803 1.915169 1.998408 1.978889 2.170510 1.976288 1.639261 1.912668 2.005786 1.915023 2.097922 2.157879 1.834311 1.862113 1.989130 2.560951 2.145402 2.533719 2.295556 1.816544 2.190401 2.360550 2.576682 2.420328 2.582400 2.244088 2.269835 2.320480 2.206854 2.524532 1.924891 2.038594 1.954061 2.026180 2.392419 2.879508 2.303787 2.272083 2.254113 2.380323 2.384059 2.372183 2.426190 2.334010 2.650463 2.562219 2.451801 2.779412 2.609205 2.663644 2.672979 2.686851 2.813151 2.875228 2.808593 2.828294 2.951346 3.120724 2.924561 2.805873 2.888772 2.902437 2.864337 3.008500 2.903351 2.994248 2.972796 2.906553 2.781400 2.673782 2.600232 2.911908 2.778832 2.681890 2.717674 2.777673 2.616105 2.826605 2.755611 2.912910 2.960299 2.863567 2.831706 2.833927 2.739175 2.876941 2.906927 2.739039 2.876756 3.250298 2.888715 3.050319 2.916602 3.164489 3.611839 3.922041 5.111235 5.193027 5.081879 57.411584 57.410153 57.413256 57.412664 57.406604 57.406953 57.402197 57.403640 57.401488 57.391127 57.396335 57.383917 57.373511 57.392905 57.397029 57.383734 80.074431 80.072199 80.071498 105.844765 105.845887 105.843903</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.006079540480D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8539.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T12:33:32.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.263342 -0.456615 -0.224878 -0.164117 -0.413622 -0.623946 -0.058801 -0.095794 -0.567267 -0.444379 -0.452263 -0.452260 0.119940 -0.578536 0.131503 0.217661 -0.016456 -0.383425 0.222552 0.366919 -0.485895 -0.890651 0.251650 0.282604 0.238419 0.237094 0.237341 0.258814 0.234686 0.230324 0.242063 0.213953 0.329343 0.265280 0.240733 0.263874 0.236967 0.261518 0.231166 0.230910 0.329250 0.317613 0.380067</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.312317 -0.491182 -0.262514 -0.188392 -0.413442 -0.620667 -0.072510 -0.075890 -0.536993 -0.405193 -0.438816 -0.431631 0.141360 -0.526751 0.136602 0.224696 -0.053173 -0.366220 0.228549 0.386933 -0.459506 -0.870149 0.237695 0.261804 0.228771 0.230538 0.223552 0.260693 0.254175 0.206930 0.233786 0.209647 0.344229 0.226586 0.239653 0.273415 0.229894 0.253757 0.228188 0.233187 0.334878 0.315938 0.379889</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.95099349e-01 6.60959956e-01 8.07448203e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7668 1.6800 0.2052</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4466</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.0272 -130.4267 -131.6043</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-30.9645 6.8058 1.3723</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.9922 -7.4073 -8.5849 -30.9645 6.8058 1.3723</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-240.3904 7.4525 -9.4935 -1.7775 -188.3547 34.3828 10.3888 -1.0680 -4.0701 -15.3612</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11023.6543 -1438.2347 -291.3578 -1683.1131 128.9597 -122.0903 26.7362 -166.4071 3.4042 -2115.2351 -2188.9654 -306.2361 -40.5021 -17.2559 -21.7874</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">-1010.9806804</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.042E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.773E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.889791,-5.5071632,-6.3826279,-23.0213683,5.0599549,1.0202805</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H21N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6950993 0.66096 0.0807448</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.30660254"
                        y3="-2.38468779"
                        z3="0.31770911">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002809 0.000029096 -0.000016710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006296 -0.000049717 -0.000007384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007715 0.000025399 -0.000001317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020656 -0.000004196 0.000093872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000853 0.000007580 0.000010548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011833 0.000007168 -0.000008395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009350 0.000008344 -0.000011390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000028432 0.000019798 -0.000017259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012134 -0.000006245 -0.000009720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000029706 -0.000002881 -0.000004703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017925 0.000015625 -0.000021695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000024060 -0.000004223 -0.000016571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000029370 -0.000060922 -0.000011820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002139 -0.000011322 0.000048812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020925 0.000009698 0.000000828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006062 -0.000018581 -0.000021497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000027360 0.000063595 0.000006767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000031618 0.000008889 0.000005217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000022111 -0.000027493 0.000007701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012323 -0.000050151 -0.000004876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000023077 0.000016855 -0.000000310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004372 0.000010012 0.000002684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007852 0.000003033 0.000001855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001858 -0.000000703 -0.000005560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001239 0.000004139 0.000004451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000939 0.000003089 -0.000001440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009414 -0.000004044 -0.000009370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006816 0.000003595 -0.000000743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000008577 0.000006676 0.000014493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002116 -0.000006284 -0.000008839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004610 0.000002659 0.000001868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002200 0.000006191 -0.000006047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001435 -0.000005716 0.000007796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005224 -0.000006315 -0.000004633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005896 0.000008017 -0.000016515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000127 -0.000003038 0.000001277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001190 -0.000005813 -0.000000286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000667 -0.000008283 -0.000002296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002333 -0.000000338 0.000001545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002761 0.000000245 -0.000003147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001591 0.000001462 -0.000001725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000011042 0.000010113 0.000006028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000010952 0.000004989 -0.000001492</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.58127393"
                        y3="1.95977097"
                        z3="0.2418131"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.8959628"
                        y3="0.95708674"
                        z3="0.04389141"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.36810423"
                        y3="-0.24584022"
                        z3="-0.17995407"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.01293026"
                        y3="1.73413114"
                        z3="0.38908119"/>
                  <atom elementType="N"
                        id="a6"
                        x3="7.10157416"
                        y3="-1.3046473"
                        z3="0.50606118"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5320905"
                        y3="0.71036447"
                        z3="0.11782049"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.20921831"
                        y3="1.17224747"
                        z3="-0.58523523"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.67490817"
                        y3="1.65197182"
                        z3="-0.77149312"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.78699151"
                        y3="-0.63891855"
                        z3="-0.01093434"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.01603126"
                        y3="0.65400265"
                        z3="-0.28952167"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.57686115"
                        y3="1.96439989"
                        z3="0.49138582"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.63454288"
                        y3="-1.17289079"
                        z3="0.05828296"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.84717613"
                        y3="-0.29570066"
                        z3="0.60117541"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.08610397"
                        y3="-0.77654976"
                        z3="-0.01966105"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.66360778"
                        y3="0.52824843"
                        z3="0.14314202"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.09579829"
                        y3="0.63315722"
                        z3="0.06442792"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.96566007"
                        y3="-1.88142754"
                        z3="-0.23134376"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.35491183"
                        y3="-0.1465427"
                        z3="0.3493205"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.95197271"
                        y3="-0.4556419"
                        z3="-0.16059401"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.3553594"
                        y3="-1.73848476"
                        z3="-0.30786363"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.45622834"
                        y3="-0.25813209"
                        z3="-0.23372252"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.46203748"
                        y3="1.0518937"
                        z3="1.17161581"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.35837701"
                        y3="1.24396924"
                        z3="-1.53334298"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.80287695"
                        y3="2.71727854"
                        z3="-0.51187321"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.9747047"
                        y3="1.52753286"
                        z3="-1.82946027"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.14174829"
                        y3="-1.20954901"
                        z3="-0.89548167"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.88325906"
                        y3="-1.30252948"
                        z3="0.86433004"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.47201196"
                        y3="1.65993302"
                        z3="-0.23236726"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.09557391"
                        y3="0.33206715"
                        z3="-1.34754522"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.17624457"
                        y3="1.6910757"
                        z3="1.49099192"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.4087415"
                        y3="3.04788432"
                        z3="0.34757612"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.64061126"
                        y3="2.53420531"
                        z3="0.4835628"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.52950504"
                        y3="-1.34715575"
                        z3="0.4638968"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.66665824"
                        y3="-0.04357019"
                        z3="1.66684093"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.49518082"
                        y3="-2.86525135"
                        z3="-0.31564228"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.99278358"
                        y3="-2.61204814"
                        z3="-0.48065157"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.961976"
                        y3="-1.22315656"
                        z3="-0.40003138"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.87296931"
                        y3="0.16295706"
                        z3="0.70457418"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.75283855"
                        y3="0.40958166"
                        z3="-1.06811838"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.11365985"
                        y3="-1.25215306"
                        z3="0.38932845"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.67232749"
                        y3="-2.19960115"
                        z3="0.73386233"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.56766795"
                        y3="1.98031939"
                        z3="0.21534713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.18949999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21N3O3/c1-9-2-4-12-14(15(9)21)18-7-11-6-10(3-5-13(17)20)8-19(11)16(12)22/h2,4,10-11,18,21H,3,5-8,17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,18,14,9,12,10,20,7,8,15,19,16,17,13,6,5,4,3,2,1/CRV:2.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:43O1OO1NNNCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s4s7;s7;s5s8;s1s4;s11;s13;s5s15;s2s16;s15;s3s6s14;s17;s18s20;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s18;s21;s22;s22;s22;s6;s6;s2;/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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145797</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H21N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.3066"
                        y3="-2.38469"
                        z3="0.31771"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.58127"
                        y3="1.95977"
                        z3="0.24181"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.89596"
                        y3="0.95709"
                        z3="0.04389"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.3681"
                        y3="-0.24584"
                        z3="-0.17995"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.01293"
                        y3="1.73413"
                        z3="0.38908"/>
                  <atom elementType="N"
                        id="a6"
                        x3="7.10157"
                        y3="-1.30465"
                        z3="0.50606"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.53209"
                        y3="0.71036"
                        z3="0.11782"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.20922"
                        y3="1.17225"
                        z3="-0.58524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.67491"
                        y3="1.65197"
                        z3="-0.77149"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.78699"
                        y3="-0.63892"
                        z3="-0.01093"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.01603"
                        y3="0.6540"
                        z3="-0.28952"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.57686"
                        y3="1.9644"
                        z3="0.49139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.63454"
                        y3="-1.17289"
                        z3="0.05828"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.84718"
                        y3="-0.2957"
                        z3="0.60118"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0861"
                        y3="-0.77655"
                        z3="-0.01966"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.66361"
                        y3="0.52825"
                        z3="0.14314"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0958"
                        y3="0.63316"
                        z3="0.06443"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.96566"
                        y3="-1.88143"
                        z3="-0.23134"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.35491"
                        y3="-0.14654"
                        z3="0.34932"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.95197"
                        y3="-0.45564"
                        z3="-0.16059"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.35536"
                        y3="-1.73849"
                        z3="-0.30786"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.45623"
                        y3="-0.25813"
                        z3="-0.23372"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.46204"
                        y3="1.05189"
                        z3="1.17162"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.35838"
                        y3="1.24397"
                        z3="-1.53334"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.80288"
                        y3="2.71728"
                        z3="-0.51187"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.97471"
                        y3="1.52753"
                        z3="-1.82946"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.14175"
                        y3="-1.20955"
                        z3="-0.89548"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.88326"
                        y3="-1.30253"
                        z3="0.86433"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.47201"
                        y3="1.65993"
                        z3="-0.23237"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.09557"
                        y3="0.33207"
                        z3="-1.34755"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.17625"
                        y3="1.69108"
                        z3="1.49099"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.40874"
                        y3="3.04788"
                        z3="0.34758"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.64061"
                        y3="2.53421"
                        z3="0.48356"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.52951"
                        y3="-1.34716"
                        z3="0.4639"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.66666"
                        y3="-0.04357"
                        z3="1.66684"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.49518"
                        y3="-2.86525"
                        z3="-0.31564"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.99278"
                        y3="-2.61205"
                        z3="-0.48065"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.96198"
                        y3="-1.22316"
                        z3="-0.40003"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.87297"
                        y3="0.16296"
                        z3="0.70457"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.75284"
                        y3="0.40958"
                        z3="-1.06812"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.11366"
                        y3="-1.25215"
                        z3="0.38933"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.67233"
                        y3="-2.1996"
                        z3="0.73386"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.56767"
                        y3="1.98032"
                        z3="0.21535"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <formula concise="C 16 H 21 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.18949999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21N3O3/c1-9-2-4-12-14(15(9)21)18-7-11-6-10(3-5-13(17)20)8-19(11)16(12)22/h2,4,10-11,18,21H,3,5-8,17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,18,14,9,12,10,20,7,8,15,19,16,17,13,6,5,4,3,2,1/CRV:2.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:43O1OO1NNNCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s4s7;s7;s5s8;s1s4;s11;s13;s5s15;s2s16;s15;s3s6s14;s17;s18s20;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s18;s21;s22;s22;s22;s6;s6;s2;/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-27092.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=000145797-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000145797</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000092 0.000020 0.012069 0.003606</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">-6.268231e-07</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">1760.0351655988</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.306603"
                                 y3="-2.384688"
                                 z3="0.317709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.581274"
                                 y3="1.959771"
                                 z3="0.241813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.895963"
                                 y3="0.957087"
                                 z3="0.043891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.368104"
                                 y3="-0.24584"
                                 z3="-0.179954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.01293"
                                 y3="1.734131"
                                 z3="0.389081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="7.101574"
                                 y3="-1.304647"
                                 z3="0.506061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.53209"
                                 y3="0.710364"
                                 z3="0.11782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.209218"
                                 y3="1.172247"
                                 z3="-0.585235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.674908"
                                 y3="1.651972"
                                 z3="-0.771493">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a40"
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                                 id="a41"
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                                 id="a43"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.18949999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21N3O3/c1-9-2-4-12-14(15(9)21)18-7-11-6-10(3-5-13(17)20)8-19(11)16(12)22/h2,4,10-11,18,21H,3,5-8,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,18,14,9,12,10,20,7,8,15,19,16,17,13,6,5,4,3,2,1/CRV:2.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:43O1OO1NNNCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s4s7;s7;s5s8;s1s4;s11;s13;s5s15;s2s16;s15;s3s6s14;s17;s18s20;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s18;s21;s22;s22;s22;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.755500 4.084185 0.000000 5.434426 8.970127 3.188875 3.948579 6.503497 3.892393 2.175979 4.048553 2.816666 2.838819 1.108775 5.279946 5.158998 2.180942 6.419147 6.924390 8.317626 7.483748 2.865838 9.159009 8.762784 10.626827 3.087518 4.550139 3.412337 2.481827 2.529501 3.529679 1.774417 0.000000 4.243282 4.586603 7.255961 2.615343 2.142306 7.931651 3.190999 2.174508 2.923548 3.396904 4.671288 1.111041 3.234965 5.474835 3.466816 3.058732 4.303159 4.848718 6.880136 5.490329 5.697610 6.797959 2.733329 3.062626 2.996913 3.959638 4.413839 3.687266 4.957543 5.305906 0.000000 5.433614 4.313374 7.604102 3.424966 2.073907 8.681848 3.763679 2.184039 2.746358 4.306076 5.071013 1.105840 4.236699 6.234464 4.192219 3.387444 4.416499 5.583108 7.480066 5.759677 6.238166 6.916628 3.592268 2.606627 2.395665 3.568161 5.116242 4.944330 5.107299 5.526116 1.789520 0.000000 5.447073 2.038281 9.676097 4.149852 1.021288 10.471268 5.496999 3.334484 4.580088 5.469635 6.960151 2.140982 4.236476 8.005570 3.394379 2.034768 2.430479 4.484926 9.387431 3.833604 4.671466 4.782319 5.357955 3.307750 4.557301 5.259715 6.228035 5.943981 7.201827 7.319737 2.792647 2.294253 0.000000 4.948311 9.694915 3.329574 4.352551 7.232108 2.572766 2.888395 5.110083 4.320843 2.872010 2.199076 6.086225 5.182884 1.106941 6.657755 7.440490 8.858728 7.546278 2.187855 9.543752 8.926901 11.061599 3.245109 5.881691 4.990617 4.477759 2.751042 2.676744 3.087179 2.507869 5.694722 6.611822 8.153276 0.000000 5.659887 9.569134 2.933442 4.682855 7.029210 2.977674 2.743039 5.139925 4.215555 3.385535 2.176529 5.736561 5.653809 1.109865 6.998667 7.508757 8.933438 8.076701 2.143983 9.799356 9.389834 11.286132 2.511104 6.095073 4.535452 4.683919 3.781557 3.158530 2.558672 3.090916 5.147196 6.087465 7.838447 1.779107 0.000000 2.328508 5.286150 10.145596 3.883056 4.677982 9.757479 6.184365 4.867016 6.164637 4.835949 7.401467 5.258971 2.542809 7.832838 2.148865 3.428511 3.865913 1.093784 9.282117 3.444718 2.174839 4.742750 6.490760 4.788989 7.048152 6.447331 4.957688 4.796371 8.308189 7.397683 5.422316 6.305414 5.460220 7.229005 7.948840 0.000000 4.759135 4.646808 12.424016 5.867579 5.340902 12.204769 8.247443 6.433712 7.919885 7.076668 9.584486 6.433437 4.621243 10.166643 3.468480 3.959247 3.410726 2.169145 11.642069 2.180410 1.095116 2.782726 8.469287 6.120029 8.636186 8.215919 7.282900 7.127677 10.387196 9.592579 6.753022 7.330364 5.739891 9.652259 10.223191 2.515822 0.000000 6.793990 4.026256 14.035420 7.398220 5.819047 14.092944 9.702781 7.562955 9.110440 8.777082 11.137889 7.191998 6.344209 11.887752 4.911035 4.673160 3.446244 4.053680 13.381335 2.164838 2.658667 1.102140 9.821301 7.139932 9.610525 9.459061 9.117206 8.935496 11.793066 11.206512 7.623311 7.857836 5.794196 11.524577 11.869647 4.759816 2.411065 0.000000 7.053887 2.948653 13.807630 7.306343 5.117431 14.052798 9.439230 7.269088 8.801258 8.726390 10.945304 6.552223 6.412499 11.729572 4.931660 4.262319 2.888521 4.508050 13.236270 2.195770 3.313438 1.109680 9.388859 6.972573 9.125492 9.304017 9.257920 8.879454 11.481611 11.160140 6.913734 7.087770 4.856389 11.504555 11.581520 5.419955 3.555349 1.774651 0.000000 7.161174 2.972322 13.704967 7.205987 5.132699 14.048537 9.365192 7.020333 8.523992 8.668662 10.799746 6.556845 6.419233 11.740712 4.927939 4.266502 2.896983 4.504625 13.195891 2.194386 3.307580 1.109069 9.504889 6.465430 8.878916 8.831731 9.042404 9.013760 11.325155 10.852288 7.172368 7.015155 4.881819 11.520611 11.751181 5.423873 3.545865 1.776490 1.793793 0.000000 8.496387 13.095784 2.546145 7.831372 10.557733 1.020147 5.922762 8.325124 7.158140 6.368908 4.569992 9.267243 8.754823 3.410220 10.219034 10.926113 12.358431 11.114520 2.077780 13.101435 12.497961 14.617042 6.153166 9.038955 7.509630 7.094818 6.108706 6.248685 4.704078 4.655265 8.865596 9.545858 11.401742 3.586189 3.869694 10.753910 13.205493 15.096315 15.056592 15.029914 0.000000 6.993776 12.007748 3.238943 6.662993 9.540797 1.018376 5.097937 7.408182 6.486517 5.182369 4.030667 8.363518 7.409513 2.640761 8.905222 9.744218 11.154603 9.691421 2.112740 11.788375 11.086374 13.306558 5.337639 8.150411 7.031295 6.521488 4.915395 4.874108 4.546536 4.169083 7.912873 8.821953 10.449994 2.321902 3.088953 9.251365 11.735415 13.716172 13.749821 13.794566 1.758921 0.000000 6.836854 0.986963 12.506738 6.351806 3.567486 13.091417 8.199291 5.887811 7.316869 7.810418 9.688204 4.998460 5.856887 10.667620 4.447116 3.247659 2.001006 4.677934 12.111540 2.540535 3.946257 2.449871 8.139569 5.544082 7.442909 7.827748 8.416905 8.167900 10.054764 9.926611 5.547826 5.269886 2.991052 10.634226 10.533014 5.762089 4.680250 3.547540 2.290406 2.349282 14.059085 12.944422 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H21N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.389336"
                                 y3="2.44852"
                                 z3="-0.263071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.676543"
                                 y3="-1.883325"
                                 z3="-0.351765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.795038"
                                 y3="-0.918926"
                                 z3="0.142473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.266986"
                                 y3="0.30104"
                                 z3="0.221838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.104735"
                                 y3="-1.663653"
                                 z3="-0.432631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="7.018226"
                                 y3="1.348224"
                                 z3="-0.283597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.435015"
                                 y3="-0.657725"
                                 z3="-0.035556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.094239"
                                 y3="-1.121918"
                                 z3="0.603701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.553559"
                                 y3="-1.608657"
                                 z3="0.819445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.690691"
                                 y3="0.691985"
                                 z3="0.093199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.908604"
                                 y3="-0.611487"
                                 z3="0.408947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.667219"
                                 y3="-1.896954"
                                 z3="-0.502663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.726917"
                                 y3="1.234335"
                                 z3="-0.028356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.764087"
                                 y3="0.34764"
                                 z3="-0.447969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.181047"
                                 y3="0.841465"
                                 z3="0.008394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.757955"
                                 y3="-0.459211"
                                 z3="-0.186369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.191935"
                                 y3="-0.560748"
                                 z3="-0.144396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.062508"
                                 y3="1.946084"
                                 z3="0.213399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.264734"
                                 y3="0.190415"
                                 z3="-0.161109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.050395"
                                 y3="0.527541"
                                 z3="0.074299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.454061"
                                 y3="1.806416"
                                 z3="0.253707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.556535"
                                 y3="0.333711"
                                 z3="0.107651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.390041"
                                 y3="-0.984706"
                                 z3="-1.095319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.496771"
                                 y3="-1.204742"
                                 z3="1.536473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.684956"
                                 y3="-2.670734"
                                 z3="0.548548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.827504"
                                 y3="-1.499513"
                                 z3="1.886075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.025087"
                                 y3="1.24946"
                                 z3="0.993918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.810353"
                                 y3="1.367109"
                                 z3="-0.770295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.36308"
                                 y3="-1.617954"
                                 z3="0.349325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.962906"
                                 y3="-0.304184"
                                 z3="1.472901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.24131"
                                 y3="-1.611332"
                                 z3="-1.488276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.505688"
                                 y3="-2.982804"
                                 z3="-0.369548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.732098"
                                 y3="-2.460426"
                                 z3="-0.553451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.446027"
                                 y3="1.398113"
                                 z3="-0.304227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.609223"
                                 y3="0.110552"
                                 z3="-1.521098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.59154"
                                 y3="2.927213"
                                 z3="0.322673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.093143"
                                 y3="2.679521"
                                 z3="0.422641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.063569"
                                 y3="1.29795"
                                 z3="0.274599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.951159"
                                 y3="-0.073317"
                                 z3="-0.846283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.875483"
                                 y3="-0.344343"
                                 z3="0.925301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.026976"
                                 y3="1.291021"
                                 z3="-0.142696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.5972"
                                 y3="2.24751"
                                 z3="-0.509673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.663343"
                                 y3="-1.901179"
                                 z3="-0.349888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.18949999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21N3O3/c1-9-2-4-12-14(15(9)21)18-7-11-6-10(3-5-13(17)20)8-19(11)16(12)22/h2,4,10-11,18,21H,3,5-8,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,18,14,9,12,10,20,7,8,15,19,16,17,13,6,5,4,3,2,1/CRV:2.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:43O1OO1NNNCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s4s7;s7;s5s8;s1s4;s11;s13;s5s15;s2s16;s15;s3s6s14;s17;s18s20;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s18;s21;s22;s22;s22;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8779930 0.1026809 0.0936047</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= 15225 NPrTT= 77553 LenC2= 12472 LenP2D= 39342.</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= 262 RedAO= T EigKep= 3.72D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43.</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">-1010.51275214165</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.28713673307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.225615408578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.78810906783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.500972334766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.85202379505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063914727214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.96617556663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114151771584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.97801325795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011837691319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98032471800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002311460050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98068265632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000357938321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98074244129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059784973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98074517313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002731832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98067479242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070380702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98067505826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98067511628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98067525608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98067527498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98067527557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98067527567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.98067527571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1010.98067528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.006079547987e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.878772814331e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.101677425470e+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=602846095.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228672 IEndB=      228672 NGot=  2818572288 MDV=  2224821786</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2224821786 LenY=  2224752701</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=  34453 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 2818571592 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=602630175.</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= 34453 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.00D+02 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.97D+02 2.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.54D-01 6.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.95D-04 1.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.84D-08 1.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 3.29D-12 1.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.40D-15 2.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 611 with 132 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 208.11 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">297.752 -5.414 209.243 -0.927 1.832 117.344</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">426.313 -10.642 474.003 -3.438 6.513 202.499</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">PT3109.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T12:40:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.79739 -18.73291 -18.70657 -14.02538 -14.01784 -14.01088 -10.00691 -9.98088 -9.95589 -9.95120 -9.94707 -9.94027 -9.92397 -9.91420 -9.91341 -9.91324 -9.90797 -9.90660 -9.90476 -9.90037 -9.88817 -9.88599 -0.97198 -0.94523 -0.92492 -0.86430 -0.84476 -0.82897 -0.76695 -0.74344 -0.71558 -0.69779 -0.68995 -0.65969 -0.63903 -0.61136 -0.60457 -0.57102 -0.55363 -0.53402 -0.53219 -0.52018 -0.50748 -0.49155 -0.48053 -0.47652 -0.45600 -0.44137 -0.42423 -0.41466 -0.40861 -0.40655 -0.39552 -0.39069 -0.38884 -0.38083 -0.37675 -0.36097 -0.35783 -0.35280 -0.35068 -0.34590 -0.34260 -0.33848 -0.33106 -0.32713 -0.31656 -0.30971 -0.30540 -0.29591 -0.29553 -0.28876 -0.28815 -0.27803 -0.25516 -0.23182 -0.20324 -0.19901 -0.19185 -0.18020 -0.16141</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.04800 -0.02395 -0.01076 0.01906 0.02757 0.04849 0.06206 0.07197 0.08195 0.08739 0.09782 0.09849 0.10053 0.10780 0.11219 0.11469 0.12176 0.12572 0.13343 0.13802 0.14647 0.14999 0.15187 0.15630 0.16261 0.16627 0.17030 0.17416 0.17500 0.17938 0.18080 0.18424 0.20186 0.20510 0.21025 0.21461 0.22412 0.22708 0.23548 0.24030 0.24837 0.24953 0.25864 0.26177 0.27161 0.27333 0.27992 0.29272 0.29565 0.29941 0.30099 0.30621 0.31596 0.31927 0.32275 0.33234 0.33959 0.34688 0.35136 0.35713 0.36660 0.37035 0.37793 0.38284 0.38794 0.39310 0.39538 0.39797 0.40549 0.41221 0.42062 0.42857 0.43850 0.44199 0.44549 0.45256 0.45639 0.46161 0.47283 0.48015 0.48806 0.49519 0.50098 0.50559 0.50689 0.51840 0.52244 0.53207 0.54201 0.56698 0.57462 0.58064 0.58940 0.60476 0.62327 0.64451 0.65346 0.66772 0.67870 0.70989 0.72677 0.73877 0.74556 0.74737 0.77195 0.77731 0.79295 0.80393 0.81283 0.83408 0.84183 0.84670 0.86610 0.86975 0.87625 0.88296 0.89832 0.90453 0.91962 0.94070 0.95341 0.95894 0.97378 0.99107 0.99917 1.00222 1.01893 1.03225 1.04863 1.05252 1.05598 1.07522 1.08900 1.09996 1.10425 1.11078 1.12145 1.13449 1.15462 1.16103 1.17955 1.18789 1.21322 1.22947 1.24644 1.26612 1.27207 1.29995 1.31026 1.32212 1.38353 1.39353 1.44330 1.51276 1.53240 1.59172 1.67705 1.72931 1.73939 22.30804 22.42277 22.50185 22.53178 22.55505 22.58206 22.60294 22.61151 22.63004 22.63819 22.65404 22.66985 22.69375 22.70648 22.71718 22.80537 31.44197 31.53131 31.56369 41.51909 41.55203 41.59405</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.312336 -0.491183 -0.262512 -0.188495 -0.413437 -0.620669 -0.072514 -0.075793 -0.537041 -0.405144 -0.438842 -0.431620 0.141460 -0.526716 0.136562 0.224708 -0.053158 -0.366216 0.228552 0.386873 -0.459487 -0.870146 0.237697 0.261788 0.228765 0.230546 0.223551 0.260682 0.254178 0.206933 0.233778 0.209632 0.344228 0.226582 0.239642 0.273426 0.229898 0.253760 0.228187 0.233187 0.334875 0.315931 0.379889</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.312336 -0.111295 -0.262512 -0.188495 -0.069209 0.030137 0.165183 0.185995 -0.077730 0.079089 0.022269 0.011790 0.141460 -0.060493 0.136562 0.224708 -0.053158 -0.092790 0.228552 0.386873 -0.229589 -0.155012</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.94701489e-01 -6.57669978e-01 -1.06915255e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.97752390e+02 -5.41353064e+00 2.09243097e+02 -9.27015694e-01 1.83157674e+00 1.17344078e+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">-7.5646 -0.0006 -0.0005 0.0009 2.6539 5.9936 23.5839 29.4969 36.6380</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">23.5671 29.4474 36.6296 54.7898 65.1848 85.3920 106.0588 124.4470 128.3376 132.4568 166.8113 174.7997 209.2765 209.8521 234.2916 261.5995 292.5909 302.0878 304.1405 313.4320 344.8522 378.2462 412.6893 434.3542 440.8264 450.9058 489.1028 503.3650 525.6467 530.2122 537.3740 558.9269 571.8607 581.1318 593.5216 596.6104 638.3163 670.0718 698.4585 717.3473 752.0424 775.3482 781.2767 814.1876 835.8067 850.9902 859.2383 874.7217 904.2450 930.5928 952.4313 966.2996 969.7528 987.7300 1038.4391 1039.0069 1044.0015 1048.6696 1067.5119 1093.2237 1105.1720 1113.5078 1129.6768 1148.8213 1164.9464 1168.7947 1173.9185 1184.6752 1212.0911 1233.2424 1243.2084 1250.9597 1254.6079 1268.4608 1276.5745 1287.5067 1295.7469 1300.7872 1318.5423 1326.5095 1335.4736 1353.1314 1360.9773 1372.4708 1376.5915 1393.5964 1414.0261 1443.3148 1445.2049 1462.6094 1468.2159 1470.5942 1475.0466 1479.1182 1490.6682 1496.5653 1521.5892 1537.3483 1577.1764 1596.5781 1636.9717 1643.8273 2942.0595 2951.3571 2952.2460 2968.3201 2971.1248 2984.9679 2992.1199 3006.3390 3019.0300 3026.6333 3036.5895 3057.1862 3063.6635 3069.9562 3088.8624 3137.5236 3170.0448 3515.6216 3541.7687 3612.7058 3672.3283</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">5.5551 5.6894 5.3721 3.2797 4.0889 3.4977 4.1222 3.0027 1.2313 2.6885 4.1706 2.3969 4.1850 3.5484 1.2595 3.2958 4.9598 3.7825 3.6233 4.3204 3.9736 7.9139 2.1977 3.5400 3.0110 2.9701 4.9566 1.4631 1.9808 2.1253 1.6107 2.7456 3.3587 4.0019 4.3478 2.8882 2.4032 2.1717 6.8505 4.9050 4.1297 2.0103 2.6308 1.5037 2.4111 4.0237 2.2426 3.0947 2.8921 1.7862 1.8812 1.3628 1.8081 1.9817 2.5011 1.5932 2.3714 1.9261 2.0144 2.6078 1.8527 2.8607 2.1461 1.6317 1.3965 2.2015 1.5662 3.1150 1.7942 1.3871 1.4553 1.9053 1.2634 1.5387 1.3164 1.7399 1.5174 1.6202 1.3041 1.4325 1.6647 1.6261 1.7037 2.4080 2.4565 1.5811 2.5159 2.5540 1.0941 1.4441 1.1840 1.2277 1.0879 1.0477 1.1148 1.7883 3.9943 2.6544 6.6294 1.4339 6.3789 3.5622 1.0674 1.0409 1.0708 1.0753 1.0640 1.0645 1.0739 1.0734 1.0978 1.0976 1.0957 1.1015 1.0950 1.1011 1.0941 1.0891 1.0948 1.0447 1.0764 1.0659 1.1043</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0018 0.0029 0.0042 0.0058 0.0102 0.0150 0.0273 0.0274 0.0119 0.0278 0.0684 0.0431 0.1080 0.0921 0.0407 0.1329 0.2502 0.2034 0.1975 0.2501 0.2784 0.6671 0.2205 0.3935 0.3447 0.3558 0.6986 0.2184 0.3225 0.3520 0.2740 0.5054 0.6471 0.7963 0.9024 0.6057 0.5769 0.5745 1.9690 1.4871 1.3761 0.7120 0.9461 0.5873 0.9924 1.7168 0.9755 1.3951 1.3933 0.9114 1.0054 0.7497 1.0019 1.1391 1.5890 1.0133 1.5229 1.2480 1.3525 1.8363 1.3333 2.0898 1.6136 1.2688 1.1166 1.7719 1.2717 2.5758 1.5531 1.2430 1.3252 1.7567 1.1717 1.4587 1.2639 1.6993 1.5010 1.6152 1.3359 1.4852 1.7493 1.7542 1.8592 2.6724 2.7426 1.8092 2.9639 3.1346 1.3464 1.8202 1.5038 1.5644 1.3946 1.3505 1.4595 2.3598 5.4486 3.6962 9.7160 2.1535 10.0711 5.6713 5.4436 5.3419 5.4987 5.5822 5.5338 5.5880 5.6647 5.7158 5.8953 5.9239 5.9526 6.0655 6.0557 6.1140 6.1504 6.3165 6.4823 7.6073 7.9554 8.1964 8.7742</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.9122 11.9782 5.8728 2.5463 2.8175 2.9044 0.9604 0.1639 0.8581 1.7660 2.8375 10.3665 3.5615 4.1616 118.6381 0.9669 3.0189 2.2137 19.5130 13.5528 4.1235 7.9887 2.4379 1.7634 1.8302 3.8754 4.3940 48.1738 115.3325 3.6243 95.9072 35.3936 25.9609 3.8391 3.7664 25.0243 27.2989 31.1841 11.6850 7.3639 28.1178 16.0120 12.2264 21.0683 21.9443 10.0292 2.7969 10.2171 3.0348 11.3394 10.4393 1.4483 0.0173 5.3908 2.7315 6.1727 10.1364 5.9293 14.6982 4.9396 1.3133 26.5112 112.7609 68.0713 31.4850 43.1855 1.2900 40.1696 11.7707 18.1623 10.0034 0.8467 0.1443 3.3090 22.9050 30.0065 9.2481 14.3793 2.0515 51.0219 19.1233 184.0215 27.4769 258.3205 13.2719 37.3979 49.8103 1.1631 14.0220 16.4331 9.7046 8.4378 27.9229 15.4789 2.3552 25.9933 73.0620 291.4446 65.8469 72.9758 102.2954 284.3391 75.1956 58.8667 31.0207 17.5251 10.2841 29.9787 19.6452 49.3948 24.5116 6.8258 37.7724 19.5602 13.7103 49.0509 12.3116 10.8084 8.8410 30.3723 75.4113 39.5652 22.2112</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.18949999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21N3O3/c1-9-2-4-12-14(15(9)21)18-7-11-6-10(3-5-13(17)20)8-19(11)16(12)22/h2,4,10-11,18,21H,3,5-8,17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,18,14,9,12,10,20,7,8,15,19,16,17,13,6,5,4,3,2,1/CRV:2.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:43O1OO1NNNCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7s8;s4s7;s7;s5s8;s1s4;s11;s13;s5s15;s2s16;s15;s3s6s14;s17;s18s20;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s18;s21;s22;s22;s22;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
