<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210703</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.34002"
                        y3="-0.98577"
                        z3="2.69112"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.09532"
                        y3="-0.29466"
                        z3="-1.25094"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.72849"
                        y3="-1.09531"
                        z3="-0.61773"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.1021"
                        y3="-0.08885"
                        z3="0.42572"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.64089"
                        y3="1.05201"
                        z3="-0.41709"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.22297"
                        y3="1.35956"
                        z3="0.05362"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.4021"
                        y3="-0.56429"
                        z3="1.00598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.34062"
                        y3="1.52933"
                        z3="-0.99475"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.52263"
                        y3="-0.39569"
                        z3="-0.03963"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.97959"
                        y3="-0.30633"
                        z3="1.39577"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.65584"
                        y3="-0.35849"
                        z3="0.61936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.74797"
                        y3="1.24302"
                        z3="-1.40145"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.49902"
                        y3="-0.74378"
                        z3="1.50654"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.85401"
                        y3="-0.82154"
                        z3="0.90708"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.16817"
                        y3="-0.60579"
                        z3="-0.45863"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.91642"
                        y3="-1.14489"
                        z3="1.77454"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.47659"
                        y3="-0.70459"
                        z3="-0.94219"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.23108"
                        y3="-1.25154"
                        z3="1.33373"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.49465"
                        y3="-1.02845"
                        z3="-0.02927"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.31527"
                        y3="-0.08798"
                        z3="-2.67143"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.86976"
                        y3="-1.42369"
                        z3="0.21613"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.43182"
                        y3="2.01265"
                        z3="0.92964"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.25654"
                        y3="1.68953"
                        z3="-0.38215"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.29757"
                        y3="-1.64104"
                        z3="1.25846"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.67936"
                        y3="-0.02738"
                        z3="1.93961"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.06053"
                        y3="0.99579"
                        z3="-1.92872"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.44797"
                        y3="2.60574"
                        z3="-1.24513"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.48836"
                        y3="-0.71745"
                        z3="0.4043"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.32062"
                        y3="-1.05522"
                        z3="-0.91147"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.92318"
                        y3="0.46545"
                        z3="2.1936"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.12585"
                        y3="-1.27723"
                        z3="1.92205"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4462"
                        y3="0.61237"
                        z3="0.12109"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.74388"
                        y3="-1.07918"
                        z3="-0.22783"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.84374"
                        y3="2.31706"
                        z3="-1.62742"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.62874"
                        y3="0.69828"
                        z3="-2.34925"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.69636"
                        y3="0.92803"
                        z3="-0.93723"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.67914"
                        y3="-1.31622"
                        z3="2.83419"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.73402"
                        y3="-0.54274"
                        z3="-1.98284"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.01992"
                        y3="-1.50153"
                        z3="2.03274"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.96934"
                        y3="0.77399"
                        z3="-2.83066"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.71532"
                        y3="-0.99746"
                        z3="-3.12918"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.29505"
                        y3="0.11556"
                        z3="-3.02372"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.74933"
                        y3="-2.42235"
                        z3="0.6460"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.69104"
                        y3="-1.4036"
                        z3="-0.5125"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.00805"
                        y3="-0.65932"
                        z3="0.98631"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
               </bondArray>
               <formula concise="C16H24N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.1827999999999</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/C16H24N2O3/c1-17-8-10-18(11-9-17)7-6-15(19)14-5-4-13(20-2)12-16(14)21-3/h4-5,12H,6-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,21,20,18,16,11,10,8,9,6,7,17,19,14,13,15,5,4,1,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s13;s2s14;s14;s15;s16;s3s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25009.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=000210703.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210703</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">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 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">13 15 20 19 21 6 7 10 8 9 12 8 22 23 9 24 25 26 27 28 29 11 30 31 13 32 33 34 35 36 14 15 16 17 18 37 19 38 19 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.2195 1.3695 1.4522 1.3686 1.4511 1.5003 1.5009 1.4994 1.5007 1.5008 1.4937 1.5418 1.1125 1.1103 1.5419 1.1109 1.1121 1.1115 1.1104 1.1105 1.1117 1.5355 1.1115 1.114 1.5064 1.1112 1.1157 1.1017 1.0997 1.1019 1.4837 1.4179 1.4092 1.3984 1.3907 1.0993 1.4053 1.0842 1.4061 1.0832 1.0937 1.094 1.0984 1.0939 1.0981 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">15 19 6 6 7 8 8 9 4 4 4 8 8 22 4 4 4 9 9 24 5 5 5 6 6 26 5 5 5 7 7 28 4 4 4 11 11 30 10 10 10 13 13 32 5 5 5 34 34 35 1 1 11 13 13 15 2 2 14 14 14 18 15 15 19 16 16 19 3 3 17 2 2 2 40 40 41 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">20 21 7 10 10 9 12 12 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 11 14 14 15 16 16 14 17 17 18 37 37 19 38 38 19 39 39 17 18 18 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">118.6584 118.2299 109.3848 111.1485 110.6309 109.5937 110.3543 110.3356 109.472 112.742 108.308 109.5554 109.3527 107.3379 109.4291 108.2644 112.8032 109.1776 109.5932 107.4939 109.3491 112.8988 108.142 109.6234 109.2783 107.4718 109.4701 108.15 112.9143 109.2214 109.5666 107.4355 108.8555 113.6822 109.4966 110.0465 108.8116 105.8267 111.8269 111.0811 109.7456 110.0547 110.0273 103.8131 108.9211 115.1063 108.8884 108.3945 106.8743 108.35 121.5266 120.0759 118.3973 125.6995 116.8611 117.4386 114.7235 123.2957 121.9807 122.3561 117.8014 119.8425 118.0005 122.9249 119.0747 118.1838 120.1041 121.7121 112.6469 125.3128 122.0403 110.1915 110.265 101.5036 112.0621 111.2692 111.0712 110.2326 101.6999 110.2366 111.0869 112.0349 111.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">20 20 15 15 15 21 21 19 19 19 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 30 30 30 31 31 31 10 10 32 32 33 33 1 1 11 11 13 13 16 16 13 13 15 15 2 2 14 14 14 14 37 37 15 15 38 38 16 16 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">15 15 20 20 20 19 19 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">14 17 40 41 42 17 18 43 44 45 8 22 23 8 22 23 9 24 25 9 24 25 11 30 31 11 30 31 6 26 27 6 26 27 7 28 29 7 28 29 34 35 36 34 35 36 5 26 27 5 26 27 5 26 27 5 28 29 5 28 29 5 28 29 13 32 33 13 32 33 13 32 33 1 14 1 14 1 14 15 16 15 16 2 17 2 17 18 37 18 37 19 38 19 38 19 39 19 39 3 18 3 18 3 17 3 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">178.5341 -1.5703 63.2452 -60.9766 -178.7677 179.924 -0.0932 -62.0717 -179.9702 62.1242 60.2915 -61.9276 179.4491 -177.2554 60.5254 -58.0978 -60.155 -179.0512 62.1234 177.0832 58.187 -60.6384 80.8889 -42.1573 -160.2701 -157.3817 79.5721 -38.5407 59.923 -62.4017 178.8233 -178.375 59.3004 -59.4747 -59.8872 -178.7926 62.4628 178.3995 59.4941 -59.2505 61.2576 -60.6808 177.4639 -177.4804 60.5812 -61.2741 -60.1201 64.1455 -178.3129 63.9859 -171.7486 -54.207 -178.6305 -54.3649 63.1767 59.936 178.176 -64.3923 178.2648 -63.4952 53.9365 -64.2431 53.9969 171.4286 172.9563 -63.6568 50.563 -61.8441 61.5429 175.7626 53.687 177.074 -68.7062 -0.5974 179.2363 -124.5624 55.2713 121.6347 -58.5316 -177.9512 1.7162 2.2126 -178.12 -0.364 179.7389 179.9703 0.0732 -179.8304 0.1337 -0.1347 179.8294 -179.8849 0.1061 0.0032 179.9943 0.1155 -179.9561 -179.8478 0.0805 179.9588 -0.0246 -0.0325 179.984 179.9858 -0.033 0.0586 -179.9601</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 76758 LenC2= 12361 LenP2D= 38416.</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= 258 RedAO= T EigKep= 4.24D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 246</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="129">0.00146 0.00228 0.00451 0.00464 0.00534 0.00716 0.00726 0.00989 0.01010 0.01073 0.01279 0.01642 0.01927 0.02023 0.02044 0.02063 0.02067 0.02087 0.02096 0.02103 0.02135 0.02223 0.02355 0.02508 0.03217 0.03965 0.04176 0.04418 0.04615 0.04732 0.05201 0.05319 0.05358 0.05598 0.06041 0.06124 0.06828 0.07224 0.07552 0.08476 0.08790 0.08882 0.08949 0.08996 0.09231 0.09416 0.09549 0.09933 0.09946 0.10609 0.10623 0.12596 0.12805 0.13089 0.14277 0.15001 0.15844 0.15929 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16013 0.16054 0.16121 0.16447 0.16607 0.18684 0.20144 0.21728 0.22110 0.22445 0.23542 0.24196 0.24754 0.24991 0.25046 0.25225 0.26208 0.26857 0.27168 0.28142 0.29091 0.29897 0.30804 0.31111 0.32060 0.32096 0.32255 0.32285 0.32351 0.32363 0.32399 0.32432 0.32492 0.32499 0.32521 0.32549 0.32598 0.32757 0.32919 0.33487 0.33522 0.33668 0.33754 0.33863 0.33896 0.34195 0.34367 0.34375 0.34383 0.34556 0.35578 0.35866 0.36279 0.38129 0.38862 0.39216 0.41673 0.43445 0.44861 0.45489 0.46915 0.49732 0.51658 0.55673 0.87551</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.20344482D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00075589 0.00000037</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="236">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 R46 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 A83 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="236">2.40581 2.64770 2.77280 2.64187 2.77363 2.80543 2.80774 2.80795 2.79953 2.80083 2.78539 2.90604 2.11760 2.08802 2.90402 2.09023 2.11582 2.11832 2.09143 2.09108 2.11790 2.90567 2.11490 2.08740 2.88287 2.09023 2.09357 2.08862 2.11801 2.08845 2.84404 2.71602 2.68470 2.66754 2.65291 2.06995 2.67253 2.06400 2.67981 2.06543 2.09130 2.09097 2.07822 2.09112 2.07784 2.09113 2.06552 2.05474 1.91594 1.97645 1.94288 1.92554 1.96430 1.96453 1.93063 1.94132 1.90587 1.89945 1.90025 1.88533 1.93112 1.89413 1.94545 1.91102 1.89528 1.88614 1.92926 1.94465 1.89653 1.89611 1.91033 1.88631 1.92583 1.89672 1.94550 1.91098 1.89838 1.88583 1.95625 1.95436 1.88639 1.91395 1.89591 1.85298 1.96565 1.96143 1.91267 1.89055 1.90436 1.82318 1.91469 1.98020 1.91413 1.88380 1.88495 1.88344 2.09332 2.07682 2.11304 2.21572 2.02811 2.03935 2.05316 2.12290 2.10712 2.15374 2.02441 2.10504 2.09899 2.13213 2.05206 2.06463 2.09485 2.12371 2.00335 2.17730 2.10254 1.94157 1.94056 1.82977 1.91679 1.91714 1.91632 1.94005 1.83278 1.94050 1.91682 1.91569 1.91648 3.12713 -0.01171 1.07923 -1.06308 -3.13277 3.13743 -0.00334 -1.06595 -3.13774 1.07383 1.00544 -1.10767 3.09640 -3.09450 1.07558 -1.00354 -1.00981 -3.10690 1.10112 3.07095 0.97385 -1.10131 1.19451 -0.96500 -2.99993 -2.92003 1.20364 -0.83128 1.00280 -1.10737 3.09942 -3.07014 1.10288 -0.97352 -1.00485 -3.10031 1.10643 3.06822 0.97276 -1.10369 1.01312 -1.09511 3.08070 -3.08087 1.09408 -1.01329 -1.00781 1.13098 -3.09615 1.12993 -3.01446 -0.95840 -3.10215 -0.96336 1.09270 1.01357 3.10043 -1.12558 3.10054 -1.09579 0.96138 -1.12687 0.95999 3.01716 2.95037 -1.19172 0.82710 -1.15084 0.99027 3.00909 0.86720 3.00830 -1.25606 -0.05077 3.09008 -2.23115 0.90969 2.07721 -1.06513 -3.10974 0.02986 0.03260 -3.11100 0.00234 3.14121 -3.13724 0.00163 3.14143 -0.00137 -0.00195 3.13843 3.13806 -0.00243 -0.00071 -3.14119 0.00127 -3.14085 -3.13906 0.00200 -3.14084 -0.00003 -0.00030 3.14051 3.14050 -0.00023 -0.00055 -3.14128</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">0.000023 0.000004 0.003850 0.000756</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">-1.226928e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">13 15 20 19 21 6 7 10 8 9 12 8 22 23 9 24 25 26 27 28 29 11 30 31 13 32 33 34 35 36 14 15 16 17 18 37 19 38 19 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.2731 1.4011 1.4673 1.398 1.4677 1.4846 1.4858 1.4859 1.4814 1.4821 1.474 1.5378 1.1206 1.1049 1.5367 1.1061 1.1196 1.121 1.1067 1.1066 1.1207 1.5376 1.1192 1.1046 1.5255 1.1061 1.1079 1.1053 1.1208 1.1052 1.505 1.4373 1.4207 1.4116 1.4039 1.0954 1.4142 1.0922 1.4181 1.093 1.1067 1.1065 1.0997 1.1066 1.0995 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">15 19 6 6 7 8 8 9 4 4 4 8 8 22 4 4 4 9 9 24 5 5 5 6 6 26 5 5 5 7 7 28 4 4 4 11 11 30 10 10 10 13 13 32 5 5 5 34 34 35 1 1 11 13 13 15 2 2 14 14 14 18 15 15 19 16 16 19 3 3 17 2 2 2 40 40 41 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">20 21 7 10 10 9 12 12 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 11 14 14 15 16 16 14 17 17 18 37 37 19 38 38 19 39 39 17 18 18 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">118.3458 117.728 109.7751 113.2422 111.3189 110.3254 112.5462 112.5595 110.6172 111.2296 109.1985 108.8307 108.8764 108.0215 110.6448 108.5258 111.4662 109.4934 108.5916 108.0681 110.5382 111.4201 108.6631 108.639 109.4536 108.0774 110.3418 108.674 111.4689 109.4908 108.7692 108.0502 112.0849 111.9767 108.0823 109.6614 108.6277 106.1681 112.6237 112.3815 109.588 108.3204 109.1115 104.4607 109.7038 113.4573 109.6716 107.9338 107.9997 107.9134 119.9386 118.993 121.0683 126.9513 116.2022 116.8463 117.6374 121.6334 120.7289 123.4 115.9902 120.6098 120.2634 122.1623 117.5743 118.2944 120.0258 121.6798 114.7833 124.7498 120.4669 111.2436 111.1856 104.8383 109.824 109.8442 109.7972 111.1566 105.0104 111.1826 109.8259 109.7609 109.8064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">20 20 15 15 15 21 21 19 19 19 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 30 30 30 31 31 31 10 10 32 32 33 33 1 1 11 11 13 13 16 16 13 13 15 15 2 2 14 14 14 14 37 37 15 15 38 38 16 16 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">15 15 20 20 20 19 19 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">14 17 40 41 42 17 18 43 44 45 8 22 23 8 22 23 9 24 25 9 24 25 11 30 31 11 30 31 6 26 27 6 26 27 7 28 29 7 28 29 34 35 36 34 35 36 5 26 27 5 26 27 5 26 27 5 28 29 5 28 29 5 28 29 13 32 33 13 32 33 13 32 33 1 14 1 14 1 14 15 16 15 16 2 17 2 17 18 37 18 37 19 38 19 38 19 39 19 39 3 18 3 18 3 17 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">179.1715 -0.6711 61.8352 -60.9101 -179.4947 179.7617 -0.1914 -61.0745 -179.7792 61.5258 57.6074 -63.4647 177.4107 -177.3018 61.6261 -57.4985 -57.8576 -178.0125 63.0898 175.9525 55.7975 -63.1002 68.4406 -55.2907 -171.8831 -167.3052 68.9636 -47.6288 57.4561 -63.4475 177.5839 -175.9061 63.1903 -55.7783 -57.5735 -177.6347 63.3938 175.7962 55.735 -63.2365 58.0474 -62.7454 176.5112 -176.5211 62.6862 -58.0573 -57.7435 64.8004 -177.3961 64.7404 -172.7157 -54.9122 -177.7402 -55.1962 62.6072 58.0735 177.6415 -64.4912 177.6478 -62.7841 55.0831 -64.5647 55.0033 172.8706 169.0435 -68.2803 47.3895 -65.9381 56.7381 172.4079 49.6868 172.363 -71.9672 -2.9087 177.0485 -127.8355 52.1217 119.0153 -61.0275 -178.1749 1.7107 1.8676 -178.2469 0.1342 179.9784 -179.7507 0.0935 179.9908 -0.0784 -0.1118 179.819 179.7973 -0.1393 -0.0405 -179.9771 0.0729 -179.9577 -179.8549 0.1146 -179.9568 -0.0015 -0.0173 179.938 179.9374 -0.0131 -0.0315</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.340016"
                                 y3="-0.985771"
                                 z3="2.691124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.095323"
                                 y3="-0.29466"
                                 z3="-1.25094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.728492"
                                 y3="-1.095307"
                                 z3="-0.617734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.102098"
                                 y3="-0.088849"
                                 z3="0.425715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.64089"
                                 y3="1.052005"
                                 z3="-0.417089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.222969"
                                 y3="1.359559"
                                 z3="0.053618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.402101"
                                 y3="-0.564289"
                                 z3="1.005984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.340624"
                                 y3="1.529326"
                                 z3="-0.994751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.522627"
                                 y3="-0.395691"
                                 z3="-0.039626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.979585"
                                 y3="-0.306334"
                                 z3="1.395771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.655839"
                                 y3="-0.358489"
                                 z3="0.619364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.747968"
                                 y3="1.243018"
                                 z3="-1.401451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.499016"
                                 y3="-0.743779"
                                 z3="1.506539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.854007"
                                 y3="-0.821537"
                                 z3="0.907078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.16817"
                                 y3="-0.605791"
                                 z3="-0.458627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.916416"
                                 y3="-1.144889"
                                 z3="1.774543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.476585"
                                 y3="-0.704591"
                                 z3="-0.942191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.23108"
                                 y3="-1.251535"
                                 z3="1.33373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.494646"
                                 y3="-1.028448"
                                 z3="-0.029268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.315273"
                                 y3="-0.087977"
                                 z3="-2.671433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.869759"
                                 y3="-1.423685"
                                 z3="0.216134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.431823"
                                 y3="2.012648"
                                 z3="0.929638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.256536"
                                 y3="1.689532"
                                 z3="-0.382153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.297574"
                                 y3="-1.64104"
                                 z3="1.258462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.679359"
                                 y3="-0.027383"
                                 z3="1.93961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.060525"
                                 y3="0.995786"
                                 z3="-1.928716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.447966"
                                 y3="2.605742"
                                 z3="-1.245127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.488357"
                                 y3="-0.717446"
                                 z3="0.404302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.320617"
                                 y3="-1.055221"
                                 z3="-0.911467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.923176"
                                 y3="0.46545"
                                 z3="2.193603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.12585"
                                 y3="-1.277233"
                                 z3="1.922054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.446202"
                                 y3="0.612367"
                                 z3="0.121092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.743878"
                                 y3="-1.079181"
                                 z3="-0.227825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.843741"
                                 y3="2.317063"
                                 z3="-1.627423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.628742"
                                 y3="0.698284"
                                 z3="-2.349252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.696356"
                                 y3="0.928025"
                                 z3="-0.937231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.679144"
                                 y3="-1.316223"
                                 z3="2.83419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.734021"
                                 y3="-0.542743"
                                 z3="-1.982838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.019921"
                                 y3="-1.501529"
                                 z3="2.032741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.969338"
                                 y3="0.773985"
                                 z3="-2.830662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.715322"
                                 y3="-0.997461"
                                 z3="-3.129184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.295054"
                                 y3="0.115561"
                                 z3="-3.023724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.749334"
                                 y3="-2.422352"
                                 z3="0.646004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.691042"
                                 y3="-1.403603"
                                 z3="-0.512498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.008045"
                                 y3="-0.659316"
                                 z3="0.986313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O3/c1-17-8-10-18(11-9-17)7-6-15(19)14-5-4-13(20-2)12-16(14)21-3/h4-5,12H,6-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,21,20,18,16,11,10,8,9,6,7,17,19,14,13,15,5,4,1,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s13;s2s14;s14;s15;s16;s3s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.072836 0.000000 6.324256 4.744285 0.000000 4.217191 4.524585 8.948802 0.000000 7.041644 6.919926 11.572124 2.908149 0.000000 5.015164 4.804785 9.306220 1.500317 2.482438 0.000000 5.050249 5.948788 10.273624 1.500921 2.484379 2.449193 0.000000 6.466821 5.739519 10.412393 2.483981 1.500740 1.541769 2.896540 0.000000 6.494288 6.728652 11.287664 2.483879 1.500763 2.894482 1.541851 2.452567 0.000000 2.742284 4.057126 8.005694 1.499448 4.305427 2.474384 2.467196 3.828674 3.823806 0.000000 2.382729 2.562944 6.544692 2.468682 5.283414 3.140368 3.771778 4.443743 4.911342 1.535523 0.000000 8.482699 7.994018 12.717863 4.290078 1.493679 3.815288 3.816437 2.458187 2.457925 5.741291 6.615327 0.000000 1.219460 2.856743 5.655398 3.816430 6.680092 4.515328 4.929880 5.903014 6.226715 2.519343 1.506392 8.057453 0.000000 2.345626 2.347391 4.172725 5.033043 7.838180 5.591177 6.262176 6.893255 7.449317 3.898805 2.568369 9.142520 1.483712 0.000000 3.661620 1.369512 3.597337 5.368893 7.983197 5.761022 6.731662 6.870994 7.705067 4.553278 3.032862 9.154481 2.582052 1.417884 0.000000 2.739211 3.632192 3.692319 6.257561 9.102586 6.850248 7.381631 8.214928 8.664292 4.981713 3.835866 10.449371 2.465064 1.409172 2.416102 0.000000 4.808129 2.435935 2.308466 6.747546 9.299985 7.080704 8.117189 8.130308 9.049633 5.949325 4.431159 10.418521 3.855351 2.462972 1.398408 2.808611 0.000000 4.129592 4.174817 2.464723 7.480096 10.287247 8.001209 8.666691 9.307477 9.887031 6.282485 5.018947 11.586350 3.770409 2.453040 2.808047 1.390694 2.459314 0.000000 4.966216 3.685963 1.368626 7.668140 10.354119 8.079049 8.968796 9.248587 10.037243 6.668422 5.234221 11.551572 4.290081 2.809365 2.403223 2.399605 1.405262 1.406058 0.000000 5.523964 1.452204 4.970804 5.394951 7.400664 5.487887 6.814590 6.116870 7.333347 5.238885 3.845491 8.270445 4.307180 3.692436 2.427360 4.842254 2.835800 5.088922 4.239568 0.000000 6.996777 6.063919 1.451089 10.062984 12.768960 10.470722 11.332134 11.655866 12.437581 8.997272 7.611298 13.970339 6.535578 5.098799 4.819667 4.258555 3.656835 2.870764 2.420247 6.401131 0.000000 5.130314 5.529344 9.796179 2.186080 2.759798 1.112455 2.754609 2.182382 3.333321 2.775600 3.663966 4.125909 4.835514 5.997759 6.335884 7.140311 7.655928 8.338961 8.543809 6.317852 10.883017 0.000000 4.831600 3.990835 8.459994 2.128442 3.444055 1.110302 3.407357 2.178156 3.890094 2.687228 2.785616 4.627235 4.132944 4.986396 4.985216 6.280503 6.238120 7.326888 7.286316 4.599800 9.661228 1.790670 0.000000 4.897871 6.098621 10.214692 2.128832 3.444483 3.407348 1.110884 3.889736 2.176392 2.678314 3.913517 4.625728 4.886092 6.215867 6.769489 7.249425 8.133717 8.537876 8.907112 7.025677 11.217977 3.769229 4.236763 0.000000 5.165018 6.602878 10.770508 2.187100 2.764715 2.757108 1.112114 3.338946 2.182688 2.768096 4.247516 4.129861 5.245602 6.661957 7.278376 7.679314 8.676567 9.014520 9.436153 7.563134 11.760194 2.595788 3.769410 1.792655 0.000000 6.680887 5.357929 10.095355 2.763758 2.187631 2.182540 3.341103 1.111490 2.764527 4.132559 4.463033 2.749815 5.967954 6.806326 6.597185 8.183784 7.789258 9.189381 8.994241 5.534020 11.398479 3.098300 2.475382 4.143326 4.048923 0.000000 7.163645 6.256230 10.846736 3.444400 2.126691 2.177229 3.888277 1.110352 3.408332 4.641921 5.161707 2.677959 6.577506 7.489532 7.396336 8.798850 8.593520 9.841490 9.729129 6.519616 12.102168 2.472632 2.527159 4.932112 4.138773 1.791469 0.000000 7.206125 7.773723 12.265347 3.444175 2.126932 3.885832 2.176682 3.408532 1.110510 4.634765 5.847510 2.677977 7.073825 8.358149 8.700148 9.513676 10.055510 10.772902 10.995957 8.411481 13.378096 4.131802 4.931568 2.526291 2.470998 3.777897 4.234075 0.000000 6.710160 6.469774 11.053085 2.764735 2.188010 3.341060 2.182041 2.765358 1.111708 4.128762 4.958733 2.749421 6.309665 7.405197 7.515915 8.664375 8.804240 9.813988 9.854866 6.933115 12.247960 4.045866 4.147582 2.469492 3.097790 2.613285 3.778293 1.791356 0.000000 2.734156 4.642626 8.299856 2.196027 4.580519 2.658652 2.935280 4.140228 4.322606 1.111471 2.182486 6.066930 2.793082 4.192683 4.992093 5.117661 6.352922 6.446882 6.954231 5.870469 9.208416 2.503487 2.871241 3.309011 2.811395 4.673653 4.772869 5.043978 4.847319 0.000000 2.599406 4.627018 8.256773 2.145774 4.822079 3.412828 2.555150 4.614082 4.020373 1.114007 2.168415 6.225859 2.710562 4.132444 4.955510 5.046159 6.318156 6.384148 6.906556 5.861380 9.157106 3.676108 3.758742 2.299803 2.843034 4.872167 5.522749 4.652784 4.276057 1.775320 0.000000 3.126859 2.254211 6.448943 2.763744 5.240964 2.876332 4.220982 4.153606 5.178040 2.195468 1.111208 6.513687 2.156857 2.822201 2.941925 4.138725 4.272377 5.178956 5.208345 3.375125 7.594592 3.395360 2.165837 4.604837 4.651441 4.172775 4.674849 6.193242 5.254232 2.549184 3.104073 0.000000 3.115095 2.246085 6.484124 2.639900 5.344015 3.488919 3.894868 4.508777 4.831047 2.181818 1.115741 6.543631 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9.233048 14.799747 4.779942 5.520837 4.793003 4.276832 3.769204 3.669001 2.442652 3.094845 6.583745 6.638464 7.333786 7.271113 1.769956 1.785045 0.000000 2.366683 4.498930 4.611194 6.382003 9.241336 7.051690 7.351991 8.487348 8.739293 4.979225 4.116409 10.647103 2.615972 2.153909 3.407118 1.099320 3.907820 2.159646 3.402683 5.803500 4.942370 7.214750 6.613650 7.159820 7.523892 8.570519 9.100458 9.502945 8.837095 4.976551 4.890959 4.565977 4.598826 11.126190 10.842650 11.265490 0.000000 5.793226 2.749536 2.479264 7.262208 9.637621 7.494372 8.667756 8.394622 9.459558 6.642001 5.106493 10.648899 4.762502 3.458872 2.186112 3.892168 1.084165 3.427693 2.151952 2.555644 3.929935 8.146279 6.590297 8.730338 9.297105 7.945121 8.797846 10.498856 9.132192 7.103731 7.079954 4.820276 4.839361 10.963296 10.443240 11.571948 4.991472 0.000000 4.754049 5.257524 2.773465 8.399130 11.232769 8.946954 9.524030 10.294250 10.801060 7.129327 5.959734 12.562222 4.614071 3.428195 3.891239 2.149091 3.444883 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5.254044 6.558325 4.988378 3.794866 7.314854 4.615555 4.331246 3.257090 5.611028 3.889417 6.028985 5.283190 1.098355 7.489506 5.754791 3.995734 6.520352 7.028506 4.576561 5.644524 7.645909 6.112947 5.680094 5.679909 3.268967 3.213073 7.599912 6.980933 8.299168 6.484524 3.652848 7.106841 1.809426 1.807512 0.000000 6.879363 6.331928 2.097666 10.126425 12.911970 10.681788 11.310901 11.886758 12.457065 9.012975 7.687446 14.135210 6.528752 5.157034 5.050462 4.194851 4.022928 2.861011 2.735430 6.781129 1.093904 11.108809 9.953411 11.091426 11.748375 11.626087 12.419244 13.349217 12.246570 9.270755 9.039275 7.826927 7.662631 14.574025 14.059973 14.913404 4.751645 4.419938 2.400380 6.719534 6.451638 7.846377 0.000000 8.029655 6.728935 1.989403 10.913326 13.556531 11.272586 12.216969 12.393370 13.260488 9.917990 8.487862 14.706456 7.499141 6.035311 5.580459 5.300429 4.293588 3.924668 3.254412 6.858739 1.098095 11.724703 10.418195 12.121039 12.685962 12.077337 12.804964 14.225565 13.022435 10.161178 10.115057 8.407158 8.445955 15.044811 14.589305 15.568844 6.027195 4.308247 3.690897 6.546271 6.536148 7.957057 1.807426 0.000000 6.890251 6.332342 2.097692 10.141730 12.841095 10.469929 11.410559 11.726340 12.575364 9.003874 7.678559 14.090713 6.530331 5.157199 5.051248 4.195058 4.023977 2.860587 2.735843 6.790669 1.093873 10.776523 9.655167 11.351426 11.743233 11.565033 12.119411 13.509070 12.480153 9.082365 9.202471 7.611280 7.857654 14.407027 14.104291 14.914392 4.752427 4.421389 2.399369 6.481683 6.713015 7.857804 1.814122 1.807452 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8543187 0.1050533 0.0959341</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.97439 -9.97372 -9.96608 -9.95668 -9.95623 -9.90757 -9.90721 -9.90540 -9.90494 -9.90488 -9.90397 -9.90288 -9.90116 -9.89973 -9.89707 -9.87494 -0.99512 -0.99314 -0.95663 -0.83881 -0.80124 -0.78775 -0.71441 -0.69757 -0.68325 -0.67484 -0.65340 -0.64726 -0.63238 -0.58186 -0.56263 -0.55530 -0.54698 -0.52770 -0.50419 -0.48213 -0.48014 -0.45804 -0.44427 -0.43961 -0.43423 -0.42910 -0.41646 -0.40792 -0.40155 -0.40047 -0.39577 -0.39399 -0.38340 -0.37635 -0.37279 -0.36833 -0.35650 -0.35239 -0.34318 -0.33868 -0.33092 -0.32743 -0.32220 -0.31737 -0.31256 -0.30433 -0.29815 -0.28889 -0.28476 -0.27646 -0.27078 -0.26426 -0.26131 -0.21199 -0.19640 -0.18791 -0.15874 -0.15383</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.06818 -0.02876 0.01478 0.04091 0.04292 0.07754 0.08175 0.08749 0.08868 0.10056 0.10348 0.11331 0.11779 0.12107 0.12492 0.13347 0.13682 0.14337 0.14665 0.15341 0.15754 0.16060 0.16431 0.16814 0.16883 0.16951 0.17446 0.18277 0.18447 0.18602 0.19176 0.20102 0.20408 0.20655 0.20848 0.21096 0.21534 0.21905 0.22292 0.22537 0.23273 0.23688 0.24847 0.25453 0.25560 0.25787 0.27007 0.27112 0.27641 0.27864 0.28450 0.29185 0.29871 0.30967 0.31289 0.31583 0.32485 0.32984 0.33622 0.33755 0.34511 0.35116 0.35260 0.36324 0.36427 0.37357 0.37958 0.38416 0.38644 0.39767 0.40016 0.40429 0.40828 0.41832 0.42092 0.42658 0.43313 0.43655 0.45834 0.46873 0.47502 0.49035 0.49869 0.50772 0.51708 0.51998 0.52801 0.54573 0.56377 0.57255 0.58898 0.59324 0.61918 0.62401 0.64478 0.64982 0.66955 0.67831 0.73215 0.74116 0.74479 0.75981 0.76429 0.79649 0.80909 0.82615 0.82963 0.84762 0.85256 0.85644 0.86583 0.88409 0.89481 0.91417 0.93235 0.93561 0.94573 0.95392 0.96095 0.96865 0.98894 0.99559 1.02047 1.02705 1.03297 1.04882 1.05313 1.05451 1.05571 1.07129 1.08160 1.08223 1.09610 1.10430 1.11114 1.13958 1.15958 1.16134 1.16612 1.17123 1.18644 1.18856 1.21365 1.22732 1.23995 1.25271 1.28657 1.31669 1.35568 1.40075 1.46534 1.49238 1.52522 1.55949 1.61503 1.70319 1.76281 1.83655 22.30520 22.51022 22.51104 22.51395 22.51963 22.57641 22.58697 22.59143 22.60869 22.63241 22.65919 22.68558 22.71158 22.72882 22.73872 22.80559 31.53859 31.56565 41.54501 41.57154 41.57847</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                     <array dataType="xsd:string"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7780 -7.6566 -1.7128</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.9279 -9.5508 -9.3771 3.7780 -7.6566 -1.7128</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-246.4359 113.2085 -89.4712 -25.2687 -37.5431 10.8765 -30.6710 44.1281 -16.6622 -0.7076</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10430.6792 -862.8424 -1472.8012 -776.9262 -230.0401 -1017.2949 204.0072 233.5972 246.1502 -2136.8878 -2217.8311 -388.0648 -82.0735 40.4714 -325.9764</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="-0.288419"
                                 y3="-1.172737"
                                 z3="2.586478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.248681"
                                 y3="-0.138479"
                                 z3="-1.43064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.893895"
                                 y3="-1.076428"
                                 z3="-0.528233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.211163"
                                 y3="-0.132465"
                                 z3="0.446856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.73126"
                                 y3="1.047364"
                                 z3="-0.397371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.265308"
                                 y3="1.214315"
                                 z3="-0.175397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.47796"
                                 y3="-0.400913"
                                 z3="1.175379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.470467"
                                 y3="1.32436"
                                 z3="-1.124257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.681673"
                                 y3="-0.296492"
                                 z3="0.22578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.030185"
                                 y3="-0.324225"
                                 z3="1.328007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.714957"
                                 y3="-0.360168"
                                 z3="0.532309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O3/c1-17-8-10-18(11-9-17)7-6-15(19)14-5-4-13(20-2)12-16(14)21-3/h4-5,12H,6-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,21,20,18,16,11,10,8,9,6,7,17,19,14,13,15,5,4,1,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s13;s2s14;s14;s15;s16;s3s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.466457 3.093366 2.571820 3.752729 1.802512 0.000000 2.824809 4.830470 8.438375 2.169117 4.566392 2.743814 2.817645 4.188762 4.238028 1.119155 2.185119 6.039967 2.852805 4.260059 5.089125 5.176748 6.449228 6.521780 7.061586 6.112954 9.318172 2.573156 3.042599 3.142981 2.663167 4.728207 4.846304 4.920448 4.773369 0.000000 2.547311 4.865162 8.391911 2.108777 4.833049 3.410224 2.582871 4.592440 4.014613 1.104604 2.160888 6.225920 2.703388 4.167894 5.067853 5.044502 6.430714 6.414796 7.003376 6.181865 9.243502 3.730614 3.739593 2.298937 2.956337 4.796025 5.511273 4.665683 4.211134 1.777956 0.000000 3.167630 2.411863 6.610493 2.870048 5.305349 2.874183 4.281453 4.242982 5.298281 2.209734 1.106104 6.622660 2.147459 2.850293 3.020095 4.174018 4.377114 5.254315 5.324087 3.603371 7.738678 3.239533 2.190808 4.709359 4.597356 4.374173 4.697804 6.285128 5.456103 2.535390 3.099594 0.000000 3.130810 2.511399 6.721689 2.669995 5.331677 3.325200 4.004642 4.415174 4.945169 2.175735 1.107870 6.571794 2.159024 2.924420 3.125553 4.242174 4.489760 5.341393 5.429697 3.691880 7.842824 4.069385 2.888005 4.109913 4.673541 4.199710 5.154808 5.929692 4.782598 3.099159 2.573846 1.750102 0.000000 9.054189 8.543336 13.314350 4.902868 2.119593 4.096511 4.593682 2.697840 3.410656 6.296990 7.100893 1.105251 8.577928 9.659362 9.679421 10.970963 10.961958 12.127124 12.112229 8.904561 14.557698 4.247218 4.772700 5.513033 4.745397 3.122750 2.429498 3.665633 3.789806 6.491485 6.915348 6.904309 7.077124 0.000000 8.812646 8.269899 13.056691 4.595215 2.178072 4.233345 4.231886 2.798500 2.798716 6.080010 6.847588 1.120805 8.326135 9.402109 9.413840 10.721598 10.698658 11.875471 11.854131 8.629284 14.303433 4.766139 4.897484 4.906875 4.757945 2.646885 3.098352 3.097883 2.648504 6.553812 6.504468 6.863967 6.584229 1.800185 0.000000 9.026710 9.200156 13.898624 4.902694 2.119118 4.596501 4.093656 3.409537 2.698054 6.288631 7.358944 1.105161 8.755110 9.994397 10.218406 11.227208 11.570720 12.477239 12.624517 9.752974 15.064872 4.755871 5.507161 4.781368 4.236995 3.787803 3.664584 2.429803 3.124157 6.514555 6.645427 7.420773 7.330078 1.788258 1.799878 0.000000 2.318082 4.564567 4.658311 6.368592 9.234644 7.066198 7.306746 8.512539 8.711531 4.956673 4.114854 10.653348 2.591154 2.140572 3.411784 1.095369 3.895560 2.176384 3.426232 5.856526 4.978544 7.209666 6.678001 7.096365 7.465423 8.609057 9.131711 9.451449 8.815787 4.991818 4.809623 4.551743 4.594593 11.130917 10.890902 11.243321 0.000000 5.871185 2.741032 2.523883 7.536090 9.888042 7.579979 8.969427 8.610563 9.854356 6.802006 5.266282 10.995351 4.820336 3.479183 2.197045 3.892104 1.092222 3.429524 2.150132 2.518601 3.989463 8.071429 6.621360 9.141083 9.457270 8.311102 8.887899 10.897450 9.661239 7.216861 7.229277 4.946444 5.063340 11.197644 10.933585 11.927666 4.987267 0.000000 4.760261 5.338119 2.797509 8.499487 11.331063 9.027232 9.595031 10.421988 10.915668 7.187228 6.050052 12.700610 4.651573 3.466307 3.937503 2.168178 3.458060 1.092978 2.198539 6.196348 2.601194 9.230745 8.424570 9.435622 9.822337 10.401680 10.934460 11.739111 10.922750 7.281421 7.154062 6.238181 6.319570 13.101052 12.854215 13.393184 2.508524 4.338747 0.000000 6.211035 2.134109 4.745705 6.552765 8.427195 6.205129 8.038430 7.023244 8.685038 6.189438 4.759309 9.395982 4.974893 4.142072 2.793296 5.122346 2.831154 5.172550 4.173897 1.106666 6.190547 6.713531 5.131243 8.457285 8.521181 6.724929 7.097782 9.775865 8.533019 6.597348 6.898874 4.075271 4.534673 9.438245 9.338426 10.405237 6.122472 2.314231 6.198408 0.000000 6.184444 2.133259 4.739377 6.515160 8.517641 6.486096 7.951893 7.195760 8.538963 6.210653 4.765939 9.437983 4.961008 4.128678 2.785868 5.105892 2.826750 5.157840 4.164333 1.106493 6.179722 7.218359 5.515310 8.187037 8.627492 6.669667 7.481050 9.620361 8.174283 6.876128 6.704868 4.447512 4.172732 9.647777 9.205447 10.421912 6.103491 2.319844 6.182559 1.810963 0.000000 6.127043 2.046685 6.097697 5.443202 7.071927 5.100375 6.891563 5.667862 7.320737 5.428916 4.167724 7.924274 4.859036 4.474721 3.331755 5.730854 3.911069 6.111655 5.322957 1.099747 7.541237 5.829261 4.069052 7.332183 7.524552 5.185753 5.816175 8.425575 7.041504 6.044872 6.142414 3.589328 3.650889 8.022867 7.743387 8.952529 6.610863 3.612314 7.195953 1.805669 1.805008 0.000000 6.908149 6.427317 2.133346 10.303843 13.086752 10.783233 11.490912 12.061510 12.695924 9.125810 7.829992 14.373879 6.593671 5.218821 5.131548 4.220893 4.085815 2.876606 2.774751 6.837443 1.106575 11.121076 10.058686 11.322869 11.850281 11.877542 12.540144 13.581318 12.556029 9.372187 9.109458 7.950966 7.849231 14.756731 14.394434 15.142813 4.775071 4.487275 2.394284 6.751657 6.491437 7.919598 0.000000 8.109904 6.871771 2.049203 11.196794 13.846842 11.467547 12.488897 12.697142 13.624840 10.102602 8.704688 15.086458 7.616574 6.143168 5.715572 5.356982 4.417659 3.963272 3.325963 6.961509 1.099546 11.784696 10.625888 12.451553 12.837237 12.504185 13.042217 14.573201 13.496059 10.313321 10.252230 8.612653 8.721109 15.356897 15.101652 15.930571 6.073146 4.445237 3.695347 6.624711 6.615797 8.057221 1.805229 0.000000 6.923603 6.434910 2.133670 10.331596 13.035551 10.623190 11.553668 11.968339 12.799964 9.111904 7.827567 14.355576 6.600351 5.224896 5.137645 4.226528 4.090642 2.880653 2.778326 6.849493 1.106578 10.805604 9.861220 11.520670 11.774589 11.918825 12.325725 13.696354 12.798731 9.168614 9.251361 7.752888 8.051193 14.631035 14.490137 15.139541 4.781320 4.491691 2.396257 6.517237 6.751594 7.933206 1.810257 1.805015 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8480354 0.1010543 0.0917296</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= 243 244 244 245 245 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 76758 LenC2= 12230 LenP2D= 37945.</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= 258 RedAO= T EigKep= 4.38D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 45 MxSgA2= 45.</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">-957.609738182842</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729604607074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119866424232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.847268036024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117663428950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.013299069323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.833968966701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.620113344971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.606814275649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.935211603969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315098258998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.952839915812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017628311843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955279994896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002440079084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955758984035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000478989140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955771247102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012263067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955848704377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077457275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955847846772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000857605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955849359508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001512736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955849365026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955849399245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955849404037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955849404169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.955849404195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-957.955849404</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">9.539458474224e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.549690681040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.980317624117e+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=567072454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221428 IEndB=      221428 NGot=   939524096 MDV=   381138503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138503 LenY=   381071498</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=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.37130239e+00 5.46223427e-02 -1.50012426e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011620691 -0.015110828 0.073592549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004632559 0.002876187 -0.011977329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010613520 0.000254247 -0.009525216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004992609 0.005266584 0.015727408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000944611 -0.008103910 -0.015809386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002884251 -0.007410834 -0.009801568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002011906 -0.005035518 -0.009598751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002913077 0.006740277 0.010881249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002681217 0.007256692 0.010906221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061285 -0.008081963 -0.006941409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014780380 0.001410798 -0.002027784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000372750 0.008076192 0.015932235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009195367 0.014787615 -0.064628385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008439953 -0.003392128 0.008692960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000912712 -0.000450778 0.004036569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003772114 -0.001357118 0.009995003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005917817 -0.000065922 0.004383779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004861746 -0.000937509 0.001199503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004725031 0.001851700 -0.005972844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011968502 0.001023955 0.003526191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003677846 0.001840214 -0.012423940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002177028 -0.000351287 0.003385685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002444160 -0.000669826 0.000319150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000570756 0.002491351 -0.001099346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269459 0.003430089 0.001322331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001375 -0.004319127 -0.002076892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000555955 -0.001605242 0.000872249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381349 0.001324329 -0.000694329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002518144 -0.000083581 -0.003940509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002522751 0.002565198 0.001011598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001059745 0.004339099 -0.003846265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124580 -0.003470837 0.002573616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001004943 0.003908633 0.006332063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000588301 0.002375215 -0.001368369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003752867 -0.006395828 -0.008240141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001845400 -0.001779384 0.000676449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001645252 0.000789652 -0.003143032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002207478 0.000514805 -0.004380833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005400737 -0.001509154 0.003846925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004879685 0.005240541 -0.005008682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003495010 -0.004350609 -0.006309099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001574234 0.001237871 -0.007945201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002197268 -0.006291833 0.005373348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006118733 -0.001859172 0.004977183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003613047 0.003031144 0.007195044</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073592549</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010246037</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">-957.970912302069</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970922682227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010380158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970922588952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970922725988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970922738944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970922741794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970922741928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970922741921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970922741925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-957.970922742</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">9.532657840733e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.507117223554e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.959359811823e+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=567072454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221428 IEndB=      221428 NGot=   939524096 MDV=   381138503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138503 LenY=   381071498</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=  33411 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="258">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-18.806073 -18.805669 -18.734389 -13.978353 -13.974961 -9.982258 -9.980375 -9.976047 -9.961000 -9.960410 -9.914382 -9.912539 -9.911757 -9.910777 -9.907440 -9.905841 -9.904633 -9.903321 -9.902573 -9.900557 -9.884798 -0.982764 -0.981007 -0.929832 -0.845382 -0.808100 -0.784579 -0.709523 -0.693949 -0.685390 -0.677062 -0.651290 -0.646977 -0.635855 -0.584272 -0.566283 -0.555807 -0.549540 -0.529534 -0.502116 -0.482705 -0.476536 -0.457135 -0.444120 -0.439486 -0.426477 -0.421680 -0.418338 -0.408905 -0.403382 -0.400220 -0.398692 -0.394243 -0.387488 -0.376888 -0.372890 -0.368366 -0.355423 -0.352620 -0.343687 -0.339994 -0.330062 -0.328864 -0.321247 -0.315692 -0.308288 -0.302603 -0.294464 -0.291091 -0.288041 -0.284344 -0.276571 -0.269783 -0.262793 -0.214324 -0.200206 -0.189288 -0.153503 -0.151909 -0.078207 -0.035767 0.004068 0.030197 0.034145 0.077140 0.082342 0.085018 0.088397 0.097010 0.105024 0.109448 0.115544 0.122002 0.125345 0.131306 0.139043 0.144307 0.146974 0.150560 0.154350 0.157538 0.159466 0.160355 0.164037 0.167750 0.171641 0.177722 0.180664 0.185454 0.187831 0.193248 0.198467 0.200148 0.206221 0.206696 0.213772 0.221168 0.224436 0.225609 0.229057 0.231183 0.245450 0.249602 0.253618 0.254053 0.261397 0.270384 0.275445 0.280692 0.283070 0.285779 0.290229 0.303011 0.306269 0.316415 0.321756 0.326894 0.331052 0.332594 0.348150 0.352426 0.355676 0.357764 0.364832 0.371073 0.374474 0.382633 0.384857 0.391275 0.394949 0.400913 0.402357 0.411030 0.418218 0.421475 0.423255 0.438748 0.448636 0.465628 0.473446 0.479553 0.487918 0.498469 0.513560 0.515958 0.528539 0.535885 0.537165 0.566079 0.582583 0.586799 0.610887 0.615757 0.636643 0.649542 0.666755 0.673191 0.720901 0.729818 0.749523 0.761989 0.763616 0.789917 0.799686 0.818260 0.830348 0.838842 0.849592 0.853630 0.867187 0.869605 0.889494 0.909668 0.925160 0.932649 0.938730 0.948740 0.956946 0.965220 0.985522 0.996299 1.017280 1.020464 1.032780 1.038027 1.043469 1.045590 1.053636 1.068276 1.071760 1.079529 1.086480 1.107624 1.113305 1.130275 1.157506 1.159901 1.167166 1.171494 1.181509 1.186264 1.209213 1.226593 1.235363 1.251730 1.292646 1.307697 1.350773 1.371156 1.456775 1.491590 1.516395 1.550688 1.619991 1.696710 1.751046 1.807475 22.302863 22.501227 22.503008 22.507678 22.516903 22.569733 22.581458 22.590125 22.600221 22.629447 22.651769 22.686206 22.698896 22.713628 22.720105 22.784551 31.538646 31.568581 41.533213 41.559115 41.566961</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">29.116404 29.116185 29.117216 22.049629 22.049224 15.956051 15.956429 15.956217 15.958238 15.958267 15.953080 15.954088 15.952620 15.953917 15.957812 15.957761 15.957375 15.957504 15.957684 15.957856 15.954419 2.527958 2.553905 2.595965 1.661183 1.814857 1.606900 1.695701 1.649410 1.535037 1.461186 1.621876 1.661783 1.554261 1.587249 1.456546 1.581130 1.646175 1.529801 1.397215 1.736606 1.285788 1.521470 1.413614 1.239613 1.160515 1.176856 1.410364 1.181371 1.292739 1.091928 1.062575 1.334250 1.281856 1.274387 1.338858 1.310330 1.122192 1.624633 1.473420 1.182005 1.378751 1.340984 1.754230 1.320665 1.576462 1.645162 1.142061 2.064752 1.401945 1.710790 1.517625 1.618687 1.675385 1.647856 1.787613 2.334783 1.671140 1.642514 1.843490 1.617971 1.837266 2.015772 1.893219 1.127222 1.302440 1.172445 1.142460 1.543527 1.415267 1.751558 1.237185 1.152363 1.367644 1.383294 1.407064 1.098023 1.324054 1.453367 1.562542 1.241732 1.297354 1.179112 1.562740 1.421040 1.359957 1.774704 1.406991 1.465701 1.291131 1.403138 1.914223 1.285187 1.384297 1.500732 1.319530 1.132820 1.465187 1.279182 1.243949 1.565246 1.756025 1.672310 1.553870 1.364380 1.572774 1.676333 1.369378 1.407473 2.010041 1.508772 1.629894 1.793775 1.766245 1.583902 1.487862 1.608141 1.451138 1.472981 1.840020 1.741786 1.708949 2.092313 2.124916 1.848423 1.727201 1.972395 1.984034 1.955739 2.006714 1.565225 1.833211 2.169055 2.113590 1.749798 2.063829 1.656608 2.032231 2.037722 2.304980 2.569490 2.154727 2.218235 2.095696 1.888982 1.627417 1.915003 2.471273 2.056702 2.313671 2.366879 2.729695 2.368769 2.551376 2.178220 2.193839 2.257315 2.558721 2.521516 2.344367 2.541400 2.512883 2.325808 2.716171 2.581467 2.675139 2.800134 2.937817 2.749703 2.654790 2.643703 2.613498 2.851864 2.644517 2.622819 2.950615 2.914975 2.928374 2.850059 2.804018 2.980265 2.824005 2.823294 2.536749 2.498919 2.672587 2.753381 2.794435 2.577172 2.682027 2.722988 2.655683 2.943425 2.711005 2.789094 2.738113 2.693765 2.905536 2.754726 2.760522 2.928317 2.764798 2.714555 2.631867 3.077255 2.826080 2.785016 2.816893 3.127590 3.010184 3.218689 3.492712 3.530310 3.857113 5.058727 5.328165 5.450400 57.410062 57.391968 57.400253 57.398612 57.401811 57.404782 57.398568 57.412593 57.408736 57.392604 57.391873 57.390892 57.395756 57.385593 57.394254 57.382998 80.073356 80.072027 105.842560 105.842268 105.843028</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.532657840733D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5490.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T19:23:54.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.210573 -0.281059 -0.255284 -0.090765 -0.075026 -0.346379 -0.361023 -0.389943 -0.383978 -0.377996 -0.480406 -0.624494 0.121580 0.110336 0.270821 -0.321380 -0.528653 -0.400889 0.354680 -0.535283 -0.536903 0.196606 0.191847 0.204222 0.192338 0.190047 0.201505 0.202355 0.191767 0.201777 0.221966 0.239195 0.259096 0.223497 0.195258 0.224624 0.277923 0.269812 0.250221 0.228871 0.230649 0.247340 0.228285 0.245279 0.228135</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.98226 -9.98037 -9.97605 -9.96100 -9.96041 -9.91438 -9.91254 -9.91176 -9.91078 -9.90744 -9.90584 -9.90463 -9.90332 -9.90257 -9.90056 -9.88480 -0.98276 -0.98101 -0.92983 -0.84538 -0.80810 -0.78458 -0.70952 -0.69395 -0.68539 -0.67706 -0.65129 -0.64698 -0.63585 -0.58427 -0.56628 -0.55581 -0.54954 -0.52953 -0.50212 -0.48271 -0.47654 -0.45713 -0.44412 -0.43949 -0.42648 -0.42168 -0.41834 -0.40890 -0.40338 -0.40022 -0.39869 -0.39424 -0.38749 -0.37689 -0.37289 -0.36837 -0.35542 -0.35262 -0.34369 -0.33999 -0.33006 -0.32886 -0.32125 -0.31569 -0.30829 -0.30260 -0.29446 -0.29109 -0.28804 -0.28434 -0.27657 -0.26978 -0.26279 -0.21432 -0.20021 -0.18929 -0.15350 -0.15191</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.07821 -0.03577 0.00407 0.03020 0.03415 0.07714 0.08234 0.08502 0.08840 0.09701 0.10502 0.10945 0.11554 0.12200 0.12535 0.13131 0.13904 0.14431 0.14697 0.15056 0.15435 0.15754 0.15947 0.16035 0.16404 0.16775 0.17164 0.17772 0.18066 0.18545 0.18783 0.19325 0.19847 0.20015 0.20622 0.20670 0.21377 0.22117 0.22444 0.22561 0.22906 0.23118 0.24545 0.24960 0.25362 0.25405 0.26140 0.27038 0.27544 0.28069 0.28307 0.28578 0.29023 0.30301 0.30627 0.31641 0.32176 0.32689 0.33105 0.33259 0.34815 0.35243 0.35568 0.35776 0.36483 0.37107 0.37447 0.38263 0.38486 0.39128 0.39495 0.40091 0.40236 0.41103 0.41822 0.42147 0.42325 0.43875 0.44864 0.46563 0.47345 0.47955 0.48792 0.49847 0.51356 0.51596 0.52854 0.53588 0.53717 0.56608 0.58258 0.58680 0.61089 0.61576 0.63664 0.64954 0.66676 0.67319 0.72090 0.72982 0.74952 0.76199 0.76362 0.78992 0.79969 0.81826 0.83035 0.83884 0.84959 0.85363 0.86719 0.86960 0.88949 0.90967 0.92516 0.93265 0.93873 0.94874 0.95695 0.96522 0.98552 0.99630 1.01728 1.02046 1.03278 1.03803 1.04347 1.04559 1.05364 1.06828 1.07176 1.07953 1.08648 1.10762 1.11331 1.13028 1.15751 1.15990 1.16717 1.17149 1.18151 1.18626 1.20921 1.22659 1.23536 1.25173 1.29265 1.30770 1.35077 1.37116 1.45677 1.49159 1.51639 1.55069 1.61999 1.69671 1.75105 1.80747 22.30286 22.50123 22.50301 22.50768 22.51690 22.56973 22.58146 22.59013 22.60022 22.62945 22.65177 22.68621 22.69890 22.71363 22.72011 22.78455 31.53865 31.56858 41.53321 41.55912 41.56696</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.246396 -0.278585 -0.263891 -0.079307 -0.061802 -0.337280 -0.353483 -0.389425 -0.382886 -0.356076 -0.500716 -0.614839 0.119520 0.152790 0.241170 -0.320048 -0.506560 -0.387786 0.339547 -0.534786 -0.534564 0.183764 0.199482 0.206306 0.185399 0.182448 0.201957 0.202945 0.184886 0.189378 0.233157 0.245000 0.256795 0.220530 0.184870 0.221881 0.283858 0.262250 0.246051 0.227132 0.229108 0.247777 0.226882 0.246845 0.226700</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.44674403e+00 1.67992018e-01 -1.38758851e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.4894 -11.8455 -8.6439 5.2410 -6.7956 -2.8925</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-957.9709227</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.253E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.713E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.2334005,-8.806858,-6.4265426,3.8965891,-5.052335,-2.1505258</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H24N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.446744 0.167992 -1.3875885</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        y3="1.32435997"
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                        x3="-7.06844789"
                        y3="-0.80646254"
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                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N2O3/c1-17-8-10-18(11-9-17)7-6-15(19)14-5-4-13(20-2)12-16(14)21-3/h4-5,12H,6-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,21,20,18,16,11,10,8,9,6,7,17,19,14,13,15,5,4,1,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s13;s2s14;s14;s15;s16;s3s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210703</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24N2O3)]</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">
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                        id="a3"
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                        z3="-1.12426"/>
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                        x3="5.68167"
                        y3="-0.29649"
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                        x3="2.03018"
                        y3="-0.32423"
                        z3="1.32801"/>
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                        id="a11"
                        x3="0.71496"
                        y3="-0.36017"
                        z3="0.53231"/>
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                        id="a12"
                        x3="6.92398"
                        y3="1.23498"
                        z3="-1.24283"/>
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                        id="a13"
                        x3="-0.46969"
                        y3="-0.81862"
                        z3="1.37713"/>
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                        id="a14"
                        x3="-1.8613"
                        y3="-0.86043"
                        z3="0.80555"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.25332"
                        y3="-0.53616"
                        z3="-0.53865"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.89252"
                        y3="-1.26679"
                        z3="1.69425"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.60501"
                        y3="-0.62197"
                        z3="-0.93638"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.24266"
                        y3="-1.35898"
                        z3="1.32085"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.59508"
                        y3="-1.03087"
                        z3="-0.0130"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.62893"
                        y3="0.17841"
                        z3="-2.81194"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.97209"
                        y3="-1.49802"
                        z3="0.3740"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3425"
                        y3="2.01768"
                        z3="0.60201"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.33891"
                        y3="1.38529"
                        z3="-0.75284"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.42994"
                        y3="-1.42129"
                        z3="1.59964"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.62572"
                        y3="0.31957"
                        z3="2.01958"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.32297"
                        y3="0.60964"
                        z3="-1.97513"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.51942"
                        y3="2.34861"
                        z3="-1.54066"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.61649"
                        y3="-0.45754"
                        z3="0.79555"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.60247"
                        y3="-1.10431"
                        z3="-0.54702"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.96833"
                        y3="0.46166"
                        z3="2.1224"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.14934"
                        y3="-1.28693"
                        z3="1.85635"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.46528"
                        y3="0.62098"
                        z3="0.0868"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.82496"
                        y3="-1.03861"
                        z3="-0.3366"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.9459"
                        y3="2.26919"
                        z3="-1.63207"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.96497"
                        y3="0.53592"
                        z3="-2.11795"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.83631"
                        y3="1.07784"
                        z3="-0.63922"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.57777"
                        y3="-1.51348"
                        z3="2.71401"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.92878"
                        y3="-0.38157"
                        z3="-1.95143"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.99141"
                        y3="-1.67748"
                        z3="2.05059"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.33158"
                        y3="1.03261"
                        z3="-2.84849"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.07848"
                        y3="-0.69904"
                        z3="-3.31425"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.68584"
                        y3="0.44926"
                        z3="-3.30859"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.80586"
                        y3="-2.52875"
                        z3="0.74073"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.88528"
                        y3="-1.46246"
                        z3="-0.2374"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.06845"
                        y3="-0.80646"
                        z3="1.23247"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
               </bondArray>
               <formula concise="C16H24N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.1827999999999</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/C16H24N2O3/c1-17-8-10-18(11-9-17)7-6-15(19)14-5-4-13(20-2)12-16(14)21-3/h4-5,12H,6-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,21,20,18,16,11,10,8,9,6,7,17,19,14,13,15,5,4,1,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s13;s2s14;s14;s15;s16;s3s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30936.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=000210703-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210703</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000286 0.000070 0.083440 0.025805</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.271568e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1636.5206783789</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="-0.288419"
                                 y3="-1.172737"
                                 z3="2.586478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.248681"
                                 y3="-0.138479"
                                 z3="-1.43064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.893895"
                                 y3="-1.076428"
                                 z3="-0.528233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.211163"
                                 y3="-0.132465"
                                 z3="0.446856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.73126"
                                 y3="1.047364"
                                 z3="-0.397371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.265308"
                                 y3="1.214315"
                                 z3="-0.175397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.47796"
                                 y3="-0.400913"
                                 z3="1.175379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.470467"
                                 y3="1.32436"
                                 z3="-1.124257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.681673"
                                 y3="-0.296492"
                                 z3="0.22578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.030185"
                                 y3="-0.324225"
                                 z3="1.328007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.714957"
                                 y3="-0.360168"
                                 z3="0.532309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.923978"
                                 y3="1.234975"
                                 z3="-1.242825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.469693"
                                 y3="-0.818616"
                                 z3="1.377133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.861302"
                                 y3="-0.860427"
                                 z3="0.805549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.253322"
                                 y3="-0.536155"
                                 z3="-0.538652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.892518"
                                 y3="-1.266794"
                                 z3="1.694253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.605012"
                                 y3="-0.621969"
                                 z3="-0.936379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.242659"
                                 y3="-1.358978"
                                 z3="1.320845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a42"
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                                 id="a44"
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                                 y3="-0.806463"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O3/c1-17-8-10-18(11-9-17)7-6-15(19)14-5-4-13(20-2)12-16(14)21-3/h4-5,12H,6-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,21,20,18,16,11,10,8,9,6,7,17,19,14,13,15,5,4,1,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s13;s2s14;s14;s15;s16;s3s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.092978 2.198538 6.196349 2.601194 9.230745 8.424570 9.435622 9.822338 10.401680 10.934460 11.739111 10.922750 7.281422 7.154061 6.238182 6.319570 13.101052 12.854215 13.393184 2.508525 4.338747 0.000000 6.211035 2.134109 4.745705 6.552765 8.427195 6.205129 8.038431 7.023244 8.685039 6.189438 4.759310 9.395983 4.974893 4.142072 2.793296 5.122346 2.831153 5.172550 4.173897 1.106667 6.190546 6.713531 5.131243 8.457285 8.521181 6.724930 7.097783 9.775865 8.533019 6.597348 6.898874 4.075271 4.534673 9.438246 9.338427 10.405237 6.122471 2.314231 6.198408 0.000000 6.184444 2.133259 4.739378 6.515159 8.517641 6.486096 7.951894 7.195760 8.538963 6.210653 4.765939 9.437983 4.961009 4.128678 2.785868 5.105892 2.826750 5.157840 4.164334 1.106493 6.179723 7.218359 5.515310 8.187036 8.627492 6.669667 7.481050 9.620362 8.174284 6.876128 6.704868 4.447512 4.172732 9.647777 9.205447 10.421912 6.103491 2.319844 6.182560 1.810963 0.000000 6.127043 2.046686 6.097697 5.443202 7.071927 5.100375 6.891563 5.667862 7.320737 5.428916 4.167725 7.924274 4.859037 4.474721 3.331755 5.730855 3.911070 6.111656 5.322958 1.099747 7.541238 5.829262 4.069052 7.332183 7.524553 5.185753 5.816175 8.425576 7.041504 6.044872 6.142414 3.589328 3.650889 8.022867 7.743388 8.952529 6.610863 3.612314 7.195954 1.805670 1.805008 0.000000 6.908149 6.427317 2.133346 10.303843 13.086752 10.783233 11.490913 12.061511 12.695924 9.125810 7.829993 14.373879 6.593671 5.218821 5.131549 4.220893 4.085815 2.876607 2.774750 6.837444 1.106575 11.121076 10.058686 11.322869 11.850282 11.877542 12.540144 13.581318 12.556029 9.372187 9.109458 7.950966 7.849231 14.756731 14.394435 15.142813 4.775072 4.487276 2.394284 6.751657 6.491437 7.919599 0.000000 8.109904 6.871771 2.049203 11.196794 13.846842 11.467548 12.488898 12.697143 13.624841 10.102602 8.704689 15.086459 7.616575 6.143169 5.715573 5.356982 4.417660 3.963273 3.325963 6.961510 1.099547 11.784696 10.625889 12.451553 12.837237 12.504185 13.042218 14.573202 13.496060 10.313322 10.252230 8.612654 8.721109 15.356897 15.101653 15.930572 6.073147 4.445237 3.695348 6.624711 6.615797 8.057222 1.805229 0.000000 6.923603 6.434910 2.133670 10.331596 13.035551 10.623190 11.553669 11.968340 12.799964 9.111904 7.827567 14.355576 6.600352 5.224897 5.137645 4.226528 4.090642 2.880654 2.778326 6.849494 1.106578 10.805604 9.861220 11.520670 11.774589 11.918825 12.325725 13.696354 12.798731 9.168614 9.251360 7.752889 8.051193 14.631035 14.490137 15.139541 4.781320 4.491692 2.396257 6.517237 6.751594 7.933207 1.810256 1.805016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24N2O3</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="-0.650795"
                                 y3="-2.612619"
                                 z3="0.102564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.292395"
                                 y3="1.588173"
                                 z3="-0.163371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.055989"
                                 y3="0.836352"
                                 z3="-0.040745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.041475"
                                 y3="-0.564178"
                                 z3="-0.17718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.750403"
                                 y3="0.398872"
                                 z3="0.258535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.342028"
                                 y3="0.461223"
                                 z3="0.853435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.220621"
                                 y3="-1.448343"
                                 z3="-0.365463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.57856"
                                 y3="1.283801"
                                 z3="0.454425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.454804"
                                 y3="-0.626805"
                                 z3="-0.769732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.817179"
                                 y3="-1.352274"
                                 z3="0.119321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.541174"
                                 y3="-0.501424"
                                 z3="0.009241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.984409"
                                 y3="1.151026"
                                 z3="-0.031396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.730528"
                                 y3="-1.343268"
                                 z3="0.046283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.090023"
                                 y3="-0.698268"
                                 z3="0.018365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.378041"
                                 y3="0.706365"
                                 z3="-0.080429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.203208"
                                 y3="-1.577541"
                                 z3="0.096045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.711256"
                                 y3="1.169952"
                                 z3="-0.09589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.536759"
                                 y3="-1.139047"
                                 z3="0.082722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.785458"
                                 y3="0.253658"
                                 z3="-0.014834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.568863"
                                 y3="3.024191"
                                 z3="-0.283395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.218457"
                                 y3="-0.056565"
                                 z3="0.034342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.528359"
                                 y3="-0.010321"
                                 z3="1.852757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.476903"
                                 y3="1.141406"
                                 z3="0.952378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.987548"
                                 y3="-2.180277"
                                 z3="-1.161337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.460334"
                                 y3="-2.016239"
                                 z3="0.569221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.340286"
                                 y3="1.859845"
                                 z3="-0.477219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.812957"
                                 y3="2.009556"
                                 z3="1.256427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.330145"
                                 y3="-1.297237"
                                 z3="-0.86331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.265592"
                                 y3="-0.160888"
                                 z3="-1.771323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.863033"
                                 y3="-1.8334"
                                 z3="1.128738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.755148"
                                 y3="-2.177566"
                                 z3="-0.61225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.475053"
                                 y3="0.263546"
                                 z3="0.80543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.563278"
                                 y3="0.081045"
                                 z3="-0.932893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.192976"
                                 y3="1.856917"
                                 z3="0.793103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.935253"
                                 y3="1.738552"
                                 z3="-0.984601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.837167"
                                 y3="0.452067"
                                 z3="-0.106497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.967733"
                                 y3="-2.644891"
                                 z3="0.167794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.956832"
                                 y3="2.231588"
                                 z3="-0.170544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.351716"
                                 y3="-1.864599"
                                 z3="0.146128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.115875"
                                 y3="3.402524"
                                 z3="0.601112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.14342"
                                 y3="3.245318"
                                 z3="-1.202804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.578035"
                                 y3="3.49796"
                                 z3="-0.340367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.240347"
                                 y3="-0.756602"
                                 z3="-0.822382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.092309"
                                 y3="0.609589"
                                 z3="-0.005968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.224576"
                                 y3="-0.62608"
                                 z3="0.983093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O3/c1-17-8-10-18(11-9-17)7-6-15(19)14-5-4-13(20-2)12-16(14)21-3/h4-5,12H,6-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,21,20,18,16,11,10,8,9,6,7,17,19,14,13,15,5,4,1,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s13;s2s14;s14;s15;s16;s3s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8480353 0.1010543 0.0917296</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= 76758 LenC2= 12230 LenP2D= 37945.</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= 258 RedAO= T EigKep= 4.38D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 45 MxSgA2= 45.</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">-957.627259239220</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740854878053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113595638833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.825122006323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084267128269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.208867624600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.616254381723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.618424130047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.409556505447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.943254434834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324830304788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.964530084062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021275649228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970128045394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005597961331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970874099396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000746054003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970897048069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022948672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970899592802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002544733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970862973248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036619554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970863525933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000552684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970863397819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000128114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970863634999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970863651135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970863652809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970863652925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.970863652967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-957.970863653</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.532660103323e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.507117499855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.959359947491e+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=567072886.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221860 IEndB=      221860 NGot=   939524096 MDV=   381138071</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138071 LenY=   381071066</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=  33411 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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523384 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=566864317.</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= 33411 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.90D+02 1.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.10D+02 3.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 7.43D-01 8.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 3.65D-04 2.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 4.05D-08 1.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.27D-12 2.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.38D-15 2.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 620 with 138 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 208.29 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">299.411 -0.632 201.380 -3.641 -0.489 124.075</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">450.933 -29.352 400.202 -2.593 -7.015 209.348</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">PT3816.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T19:39:55.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.80608 -18.80567 -18.73439 -13.97834 -13.97495 -9.98226 -9.98037 -9.97605 -9.96100 -9.96041 -9.91438 -9.91254 -9.91175 -9.91078 -9.90744 -9.90584 -9.90463 -9.90332 -9.90257 -9.90055 -9.88479 -0.98277 -0.98101 -0.92983 -0.84538 -0.80810 -0.78457 -0.70952 -0.69395 -0.68539 -0.67706 -0.65129 -0.64698 -0.63585 -0.58427 -0.56628 -0.55581 -0.54954 -0.52953 -0.50211 -0.48271 -0.47654 -0.45714 -0.44412 -0.43948 -0.42648 -0.42168 -0.41834 -0.40890 -0.40338 -0.40022 -0.39869 -0.39425 -0.38749 -0.37689 -0.37289 -0.36837 -0.35542 -0.35262 -0.34369 -0.33998 -0.33006 -0.32886 -0.32124 -0.31569 -0.30829 -0.30260 -0.29446 -0.29109 -0.28804 -0.28434 -0.27657 -0.26978 -0.26279 -0.21432 -0.20021 -0.18929 -0.15350 -0.15190</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.07821 -0.03576 0.00407 0.03020 0.03414 0.07714 0.08235 0.08502 0.08840 0.09702 0.10503 0.10945 0.11555 0.12200 0.12535 0.13131 0.13904 0.14431 0.14697 0.15056 0.15435 0.15754 0.15947 0.16035 0.16404 0.16776 0.17164 0.17773 0.18065 0.18546 0.18784 0.19325 0.19847 0.20015 0.20622 0.20669 0.21378 0.22115 0.22444 0.22560 0.22905 0.23117 0.24546 0.24961 0.25362 0.25405 0.26141 0.27039 0.27543 0.28069 0.28306 0.28579 0.29024 0.30301 0.30628 0.31643 0.32174 0.32691 0.33106 0.33259 0.34817 0.35242 0.35569 0.35775 0.36484 0.37108 0.37449 0.38264 0.38490 0.39128 0.39496 0.40092 0.40236 0.41104 0.41821 0.42147 0.42325 0.43876 0.44863 0.46562 0.47344 0.47955 0.48793 0.49846 0.51356 0.51595 0.52856 0.53588 0.53717 0.56607 0.58258 0.58681 0.61090 0.61576 0.63666 0.64953 0.66675 0.67320 0.72090 0.72983 0.74951 0.76199 0.76362 0.78992 0.79968 0.81826 0.83035 0.83883 0.84959 0.85363 0.86719 0.86960 0.88948 0.90967 0.92517 0.93265 0.93874 0.94874 0.95695 0.96522 0.98552 0.99631 1.01729 1.02045 1.03278 1.03803 1.04348 1.04558 1.05361 1.06827 1.07175 1.07953 1.08647 1.10759 1.11330 1.13029 1.15750 1.15990 1.16714 1.17149 1.18151 1.18625 1.20920 1.22658 1.23536 1.25168 1.29264 1.30769 1.35079 1.37115 1.45678 1.49159 1.51640 1.55070 1.61999 1.69671 1.75104 1.80745 22.30287 22.50123 22.50301 22.50768 22.51690 22.56974 22.58146 22.59012 22.60022 22.62945 22.65177 22.68620 22.69890 22.71363 22.72011 22.78455 31.53865 31.56859 41.53321 41.55911 41.56696</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.246373 -0.278598 -0.263883 -0.079287 -0.061760 -0.337252 -0.353583 -0.389519 -0.382914 -0.355859 -0.500831 -0.614763 0.119564 0.152534 0.241182 -0.319995 -0.506382 -0.387743 0.339584 -0.534724 -0.534588 0.183722 0.199477 0.206338 0.185443 0.182488 0.201976 0.202950 0.184861 0.189328 0.233126 0.245012 0.256828 0.220520 0.184844 0.221860 0.283822 0.262199 0.245990 0.227115 0.229093 0.247762 0.226888 0.246839 0.226709</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O 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="21">-0.246373 -0.278598 -0.263883 -0.079287 -0.061760 0.045947 0.038198 -0.005055 0.004897 0.066595 0.001009 0.012461 0.119564 0.152534 0.241182 -0.036174 -0.244183 -0.141753 0.339584 0.169245 0.165848</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">-1.35218488e+00 1.48605743e+00 -1.02820713e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.99411353e+02 -6.31531693e-01 2.01380308e+02 -3.64084096e+00 -4.88961371e-01 1.24075228e+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">-25.4897 -2.8915 -0.0009 -0.0007 0.0005 5.7191 11.9864 25.9927 36.0502</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">-10.8457 24.5574 36.0264 52.0914 73.4297 92.4624 98.5576 110.8407 134.8437 151.0677 165.8124 187.1213 202.4933 218.2224 220.6733 229.2313 239.0035 264.2249 274.8240 302.2099 304.2125 319.7218 342.9170 361.6938 387.6260 410.7808 436.5774 451.0072 453.7674 491.9081 526.3620 555.4452 567.0267 604.5881 618.6505 630.4472 701.7190 723.0702 735.7305 757.0238 786.9758 810.7759 820.4190 847.5461 850.5169 879.9605 920.5583 980.1178 983.4176 986.9461 1007.8312 1014.9095 1023.1592 1033.6128 1050.9717 1063.3800 1081.5591 1087.8445 1111.1976 1112.6318 1118.0158 1122.1118 1136.9329 1142.6830 1143.6702 1149.5499 1156.3610 1172.6713 1181.3377 1191.3235 1205.3267 1232.1041 1241.6974 1267.6433 1271.9086 1278.4098 1291.7151 1303.2488 1313.5938 1336.1688 1350.7668 1368.4986 1371.4505 1376.1509 1394.8627 1412.4523 1419.1953 1428.6910 1433.8895 1447.7617 1452.0454 1452.6550 1459.1743 1461.1282 1467.2926 1468.7370 1469.0986 1469.7982 1472.9828 1474.2553 1481.2837 1489.0745 1549.6992 1570.3828 1621.4327 2840.6063 2843.9496 2855.1766 2858.9912 2865.8570 2876.9584 2967.9642 2968.6143 2993.3178 3014.0679 3020.9409 3025.1603 3030.6888 3034.1753 3039.6762 3054.3426 3060.2481 3060.5630 3072.7311 3128.2966 3130.3452 3147.0321 3174.1360 3182.7014</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">3.8001 4.3239 4.4767 3.7596 4.0769 3.1926 3.3356 3.3769 3.0190 3.0880 3.6988 4.2272 1.8108 1.5811 1.7889 1.3209 2.6015 1.6715 1.5805 3.3103 4.1927 2.2907 2.8925 4.1258 2.5464 3.2526 4.1960 3.3297 3.6870 2.9013 5.9577 2.6359 4.5739 2.5476 3.6851 3.9375 6.0607 2.3982 4.6166 3.1727 1.4919 2.8980 1.6385 1.5540 1.7913 6.3201 2.1055 8.3863 3.2957 1.4982 2.6327 2.9757 2.4658 2.1574 1.6219 2.0047 1.6495 2.3513 1.2599 1.2582 1.7015 1.8232 2.3495 2.2092 1.6145 2.8933 1.3648 1.8502 1.4143 1.0939 1.6739 1.9443 3.2042 1.3602 1.7278 1.6299 1.3357 1.3507 1.7069 1.3123 1.4730 1.5168 1.4232 5.1829 1.5137 1.1422 2.5340 1.1729 1.2082 1.4812 1.0833 1.0808 1.0813 1.0709 1.0523 1.2194 1.0511 1.0942 1.0647 1.1043 1.0538 2.0139 7.5213 7.4174 6.9047 1.0666 1.0657 1.0691 1.0688 1.0687 1.0684 1.0322 1.0324 1.0618 1.0720 1.0885 1.0911 1.0879 1.0912 1.0876 1.0928 1.1044 1.1044 1.1009 1.1003 1.1002 1.0886 1.0944 1.0907</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0003 0.0015 0.0034 0.0060 0.0130 0.0161 0.0191 0.0244 0.0323 0.0415 0.0599 0.0872 0.0437 0.0444 0.0513 0.0409 0.0876 0.0688 0.0703 0.1781 0.2286 0.1380 0.2004 0.3180 0.2254 0.3234 0.4712 0.3990 0.4473 0.4136 0.9725 0.4791 0.8664 0.5487 0.8310 0.9221 1.7583 0.7388 1.4723 1.0713 0.5444 1.1224 0.6498 0.6577 0.7635 2.8834 1.0512 4.7465 1.8779 0.8598 1.5755 1.8059 1.5209 1.3580 1.0555 1.3356 1.1368 1.6394 0.9165 0.9177 1.2531 1.3525 1.7893 1.6995 1.2442 2.2527 1.0752 1.4991 1.1629 0.9147 1.4328 1.7390 2.9108 1.2878 1.6468 1.5695 1.3130 1.3517 1.7353 1.3805 1.5835 1.6736 1.5772 5.7830 1.7352 1.3426 3.0071 1.4105 1.4636 1.8292 1.3458 1.3437 1.3565 1.3470 1.3349 1.5498 1.3366 1.3927 1.3611 1.4141 1.3623 2.6310 10.6424 10.7773 10.6953 5.0707 5.0784 5.1347 5.1473 5.1714 5.2100 5.3573 5.3607 5.6055 5.7378 5.8528 5.8830 5.8876 5.9189 5.9208 6.0068 6.0935 6.0950 6.1241 6.3444 6.3521 6.3521 6.4966 6.5093</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.0454 1.6255 0.3426 0.3570 0.3332 3.8996 10.8636 1.2221 0.6944 3.4073 0.8991 8.0171 2.3352 0.8659 1.5846 0.5872 0.7522 1.1858 0.5714 2.2566 0.5145 11.3060 5.3496 0.1130 4.6491 3.7234 13.1588 3.4138 8.5970 4.4718 3.9162 3.6635 25.5929 0.2058 4.6774 5.1194 2.3685 1.5597 2.6534 10.9636 8.9491 29.1309 8.6259 0.3455 53.1718 7.9831 14.7970 51.0128 52.9156 12.4850 9.6822 62.1249 14.7808 3.0497 4.6192 10.4888 2.5200 33.4509 0.3082 0.3484 101.7193 75.1276 45.6848 17.4424 47.6708 26.8680 4.4278 103.0867 3.3882 0.0923 39.0762 9.0978 292.7319 12.5250 28.2871 21.8371 28.5519 15.8170 87.9773 30.3715 44.4679 27.9611 11.5298 47.9757 19.6114 25.1459 45.0487 1.1387 3.3853 14.5323 0.4543 1.5529 23.4441 9.6503 16.1918 62.1128 15.1304 45.3084 37.8057 3.4421 8.3928 13.5300 80.1374 236.0743 304.3860 64.0871 77.2850 34.1606 55.0852 64.0422 310.9773 59.2562 67.1117 15.4867 49.5697 40.6531 69.8456 51.1877 11.1142 25.7139 29.7433 21.1981 59.1240 37.0574 18.2064 22.6797 0.6122 14.8864 2.8743</array>
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               <property>
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                        y3="-0.536155"
                        z3="-0.538652"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.892518"
                        y3="-1.266794"
                        z3="1.694253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.605012"
                        y3="-0.621969"
                        z3="-0.936379"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.242659"
                        y3="-1.358978"
                        z3="1.320845"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.595084"
                        y3="-1.030873"
                        z3="-0.012999"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.628932"
                        y3="0.178407"
                        z3="-2.811936"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.972086"
                        y3="-1.498024"
                        z3="0.374004"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.342498"
                        y3="2.017683"
                        z3="0.602009"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.338912"
                        y3="1.385288"
                        z3="-0.752837"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.429944"
                        y3="-1.421289"
                        z3="1.599635"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.625716"
                        y3="0.319569"
                        z3="2.01958"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.322967"
                        y3="0.609638"
                        z3="-1.975126"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.519423"
                        y3="2.348605"
                        z3="-1.540663"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.616488"
                        y3="-0.457536"
                        z3="0.795554"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.602472"
                        y3="-1.104314"
                        z3="-0.547017"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.968331"
                        y3="0.461662"
                        z3="2.122401"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.149339"
                        y3="-1.286932"
                        z3="1.856352"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.465284"
                        y3="0.620981"
                        z3="0.086801"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.824956"
                        y3="-1.038605"
                        z3="-0.336598"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.945901"
                        y3="2.269185"
                        z3="-1.632068"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.964968"
                        y3="0.535916"
                        z3="-2.117948"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.836311"
                        y3="1.077845"
                        z3="-0.639221"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.57777"
                        y3="-1.513484"
                        z3="2.714013"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.928782"
                        y3="-0.381569"
                        z3="-1.951431"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.991413"
                        y3="-1.677475"
                        z3="2.05059"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.331581"
                        y3="1.032608"
                        z3="-2.848492"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.078483"
                        y3="-0.699037"
                        z3="-3.314253"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.685843"
                        y3="0.449256"
                        z3="-3.308592"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.805855"
                        y3="-2.528746"
                        z3="0.740729"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.885282"
                        y3="-1.462464"
                        z3="-0.237398"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.068448"
                        y3="-0.806463"
                        z3="1.232475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.1827999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N2O3/c1-17-8-10-18(11-9-17)7-6-15(19)14-5-4-13(20-2)12-16(14)21-3/h4-5,12H,6-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,21,20,18,16,11,10,8,9,6,7,17,19,14,13,15,5,4,1,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s13;s2s14;s14;s15;s16;s3s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
