<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050711</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.9688"
                        y3="0.8641"
                        z3="0.6726"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2186"
                        y3="-1.3574"
                        z3="1.2219"/>
                  <atom elementType="N" id="a3" x3="2.6896" y3="0.3723" z3="0.3776"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.9469"
                        y3="0.2934"
                        z3="-1.2044"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.5292"
                        y3="-0.0488"
                        z3="-0.7452"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.4663"
                        y3="-1.5747"
                        z3="-0.9567"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.9868"
                        y3="0.3899"
                        z3="-0.5039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2938"
                        y3="0.4441"
                        z3="-0.0234"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.9558"
                        y3="-2.3824"
                        z3="0.2494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.2260"
                        y3="1.8756"
                        z3="-0.7931"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3801"
                        y3="0.8403"
                        z3="1.1388"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8947"
                        y3="-3.8779"
                        z3="-0.0236"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.6695"
                        y3="2.2685"
                        z3="-0.5178"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6962"
                        y3="2.2187"
                        z3="1.7052"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.6516"
                        y3="-0.3068"
                        z3="0.7744"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0344"
                        y3="-0.1503"
                        z3="0.2570"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.9100"
                        y3="-1.2361"
                        z3="0.2673"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.4581"
                        y3="1.0827"
                        z3="-0.2388"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.2092"
                        y3="-1.0890"
                        z3="-0.2184"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.7574"
                        y3="1.2298"
                        z3="-0.7245"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.6328"
                        y3="0.1440"
                        z3="-0.7144"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1932"
                        y3="0.4318"
                        z3="-1.6741"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4460"
                        y3="-1.8842"
                        z3="-1.2118"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.0790"
                        y3="-1.8337"
                        z3="-1.8305"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.6555"
                        y3="-0.1900"
                        z3="-1.1537"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.2892"
                        y3="0.1699"
                        z3="0.5284"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9888"
                        y3="1.2881"
                        z3="0.7068"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.1619"
                        y3="1.1662"
                        z3="-0.8403"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.9467"
                        y3="-0.5192"
                        z3="-0.4130"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.3439"
                        y3="-2.1613"
                        z3="1.1310"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.9906"
                        y3="-2.1233"
                        z3="0.4960"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5688"
                        y3="2.4987"
                        z3="-0.1771"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.9880"
                        y3="2.0917"
                        z3="-1.8411"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.4885"
                        y3="0.1214"
                        z3="1.9620"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.5249"
                        y3="-4.1471"
                        z3="-0.8772"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.2473"
                        y3="-4.4371"
                        z3="0.8487"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.8695"
                        y3="-4.1955"
                        z3="-0.2388"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.3592"
                        y3="1.6919"
                        z3="-1.1423"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.9295"
                        y3="2.0966"
                        z3="0.5315"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.8211"
                        y3="3.3303"
                        z3="-0.7357"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.0514"
                        y3="2.5003"
                        z3="2.4553"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.6810"
                        y3="2.2554"
                        z3="2.1793"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.6541"
                        y3="2.9828"
                        z3="0.9210"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.5993"
                        y3="-2.2048"
                        z3="0.6495"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.8106"
                        y3="1.9544"
                        z3="-0.2658"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.8823"
                        y3="-1.9424"
                        z3="-0.2050"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.0763"
                        y3="2.1957"
                        z3="-1.1082"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.2539"
                        y3="1.1865"
                        z3="-1.5659"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.5816"
                        y3="-0.4940"
                        z3="-1.1991"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C 17 H 28 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H28N2O2/c1-4-6-16(7-5-2)19-12-13(3)21-17(20)14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,6,7,17,18,19,20,8,11,16,21,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s6;s7;s1s8;s9;s10;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12751.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=000050711.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050711</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 14 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 2 2 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">11 15 15 5 8 27 21 48 49 6 7 22 9 23 24 10 25 26 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 39 40 41 42 43 16 17 18 19 44 20 45 21 46 21 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4274 1.3593 1.2213 1.4639 1.454 1.0181 1.4104 1.0112 1.0114 1.5418 1.5412 1.0985 1.5319 1.0963 1.0982 1.5324 1.098 1.0979 1.5305 1.0982 1.0955 1.5214 1.0957 1.0949 1.5211 1.0953 1.0962 1.5234 1.0983 1.0946 1.0945 1.0946 1.0946 1.0946 1.0945 1.0958 1.0936 1.0957 1.4847 1.3949 1.3949 1.3948 1.0867 1.3949 1.0862 1.3949 1.087 1.3948 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">11 5 5 8 21 21 48 3 3 3 6 6 7 5 5 5 9 9 23 5 5 5 10 10 25 3 3 3 11 11 28 6 6 6 12 12 30 7 7 7 13 13 32 1 1 1 8 8 14 9 9 9 35 35 36 10 10 10 38 38 39 11 11 11 41 41 42 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 8 27 27 48 49 49 6 7 22 7 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 8 14 34 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 16 16 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">115.8417 110.6864 109.7674 109.0782 120.0405 120.0277 119.931 111.501 109.9053 110.3221 109.9854 107.7293 107.2857 113.6275 110.4443 108.6511 109.3745 108.8948 105.5164 113.2075 109.4498 110.5273 107.7757 109.1912 106.4302 112.1134 110.6643 111.0263 108.8392 107.9698 105.9956 111.356 110.4046 110.7667 108.681 108.1185 107.3881 111.3708 110.5953 109.735 108.7039 109.1559 107.1733 108.6908 107.604 110.4257 113.1214 109.9249 107.0442 111.0101 110.2588 110.9826 108.0814 108.3328 108.0692 111.0153 110.9978 110.2425 108.3319 108.0699 108.0774 110.2096 112.235 110.9106 107.9977 106.5279 108.7518 126.1842 110.5457 123.2701 120.0006 119.9972 120.0022 120.0018 121.1308 118.8674 119.9952 122.4902 117.5145 119.9939 119.321 120.6851 120.0001 119.329 120.6709 120.007 119.9862 120.0068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">15 15 15 11 11 8 8 8 27 27 27 5 5 5 27 27 27 48 48 49 49 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 1 8 8 8 34 34 34 1 1 2 2 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">11 11 11 15 15 5 5 5 5 5 5 8 8 8 8 8 8 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">8 14 34 2 16 6 7 22 6 7 22 11 28 29 11 28 29 19 20 19 20 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 14 34 1 14 34 1 14 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 4 20 4 20 4 19 4 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">89.6019 -147.5611 -31.0542 0.0019 -179.9336 -79.5686 158.2008 40.0954 159.9697 37.7392 -80.3663 178.2409 -60.0391 57.38 -60.8877 60.8324 178.2514 -179.87 0.2023 -0.1959 179.8764 -60.8014 62.5321 177.8186 61.383 -175.2835 -59.997 178.012 -58.6544 56.6321 -78.0604 161.6959 44.7902 158.8141 38.5704 -78.3353 41.9077 -78.336 164.7582 -178.9998 60.1772 -58.643 57.0841 -63.739 177.4408 -57.756 -178.579 62.6008 178.9759 57.9843 -60.0444 -59.8315 179.1769 61.1483 55.3884 -65.6032 176.3681 -178.9248 61.6289 -57.9602 58.316 -61.1302 179.2807 -56.3138 -175.7601 64.6509 60.29 -179.9643 -60.2515 -177.8817 -58.1359 61.5768 -61.6147 58.131 177.8438 59.9449 -60.6091 179.6688 -177.9632 61.4829 -58.2392 -61.3731 178.0729 58.3509 53.6718 174.082 -64.0493 173.7412 -65.8487 56.0201 -65.0288 55.3814 177.2501 179.946 -0.0843 0.0082 179.9779 179.9811 -0.0163 0.0114 -179.986 -179.9796 0.019 -0.0099 179.9886 -0.0012 -179.9917 179.9962 0.0057 -0.0017 179.9861 179.9997 -0.0125 -179.9381 -0.0104 0.0523 179.98 179.9396 0.0119 -0.0481 -179.9758</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 16653 NPrTT= 83146 LenC2= 13501 LenP2D= 41149.</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= 266 RedAO= T EigKep= 5.51D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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 21 out of a maximum of 268</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="141">0.00203 0.00255 0.00287 0.00342 0.00362 0.00452 0.00473 0.00487 0.00596 0.00956 0.01039 0.01072 0.01554 0.01554 0.01592 0.01800 0.01972 0.02152 0.02155 0.02156 0.02157 0.02157 0.02161 0.02181 0.02455 0.03356 0.03511 0.03561 0.03650 0.03875 0.04279 0.04715 0.04758 0.04848 0.04866 0.04959 0.05121 0.05314 0.05518 0.05532 0.05573 0.05625 0.05632 0.05667 0.05851 0.06179 0.06983 0.08058 0.08342 0.08476 0.08631 0.08898 0.09327 0.12168 0.12236 0.12384 0.12595 0.12836 0.12980 0.15517 0.15823 0.15988 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16013 0.16017 0.16018 0.16032 0.16062 0.16309 0.16661 0.17879 0.19227 0.19808 0.21515 0.21919 0.21961 0.22018 0.22381 0.22912 0.23000 0.23655 0.24090 0.24995 0.25039 0.25133 0.26811 0.27215 0.28702 0.29280 0.29338 0.29421 0.29754 0.30260 0.30740 0.31062 0.32738 0.33800 0.33878 0.33881 0.33942 0.33985 0.34049 0.34121 0.34167 0.34194 0.34203 0.34231 0.34261 0.34283 0.34287 0.34290 0.34295 0.34299 0.34312 0.34415 0.34727 0.35075 0.35154 0.35183 0.35249 0.36285 0.36700 0.37696 0.39899 0.42238 0.42819 0.44337 0.44986 0.45743 0.45771 0.46197 0.46485 0.46503 0.49769 0.51798 0.93594</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.22272522D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00231920 0.00000191 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000116 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">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 R47 R48 R49 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 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</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">0.000049 0.000009 0.009696 0.002319</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">-1.431828e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">11 15 15 5 8 27 21 48 49 6 7 22 9 23 24 10 25 26 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 39 40 41 42 43 16 17 18 19 44 20 45 21 46 21 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.5023 1.4037 1.2629 1.4871 1.4741 1.0235 1.3909 1.016 1.0161 1.5538 1.5491 1.1222 1.5455 1.1089 1.1103 1.5475 1.1087 1.108 1.5518 1.1091 1.1091 1.5445 1.1077 1.1083 1.5446 1.1101 1.1093 1.5261 1.1042 1.1071 1.1062 1.1067 1.1064 1.1063 1.1055 1.1034 1.1042 1.1055 1.4799 1.4218 1.4218 1.4017 1.0952 1.4028 1.0936 1.4288 1.0968 1.4287 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">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 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">11 5 5 8 21 21 48 3 3 3 6 6 7 5 5 5 9 9 23 5 5 5 10 10 25 3 3 3 11 11 28 6 6 6 12 12 30 7 7 7 13 13 32 1 1 1 8 8 14 9 9 9 35 35 36 10 10 10 38 38 39 11 11 11 41 41 42 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 8 27 27 48 49 49 6 7 22 7 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 8 14 34 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 16 16 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">116.5193 117.6849 112.4016 113.1483 120.9131 120.8738 118.2127 111.2592 109.3971 110.0669 112.2804 106.3984 107.3163 115.0579 109.0182 107.8266 108.984 109.5831 105.9843 114.6187 108.0111 109.0839 108.5051 109.5642 106.7589 111.6723 110.8544 110.691 107.8955 108.2773 107.288 112.1201 108.5876 110.0906 110.071 109.4101 106.3971 112.4725 110.5241 109.0893 108.6863 109.6918 106.1813 108.3453 106.3563 107.826 113.4845 108.9467 111.6569 111.1114 111.6104 110.7789 107.7642 107.3292 108.0723 110.8575 110.9394 111.6017 107.5526 107.8436 107.8794 111.2308 108.6067 110.8267 108.8426 108.4548 108.829 122.6478 112.1981 125.1531 118.6572 122.5929 118.7498 120.9718 118.3019 120.7264 120.7744 118.8567 120.3689 120.2995 120.1115 119.589 120.4428 120.0239 119.5333 120.6151 120.6231 118.7617</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">15 15 15 11 11 8 8 8 27 27 27 5 5 5 27 27 27 48 48 49 49 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 1 8 8 8 34 34 34 1 1 2 2 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">11 11 11 15 15 5 5 5 5 5 5 8 8 8 8 8 8 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">8 14 34 2 16 6 7 22 6 7 22 11 28 29 11 28 29 19 20 19 20 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 14 34 1 14 34 1 14 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 4 20 4 20 4 19 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">83.3871 -154.278 -34.3848 0.9412 -179.4158 -67.7135 167.6553 49.9728 158.144 33.5127 -84.1697 109.4185 -130.2354 -11.3006 -116.7639 3.5822 122.5171 179.8754 -0.1204 0.1134 -179.8824 -65.0477 57.7032 172.3362 57.9446 -179.3044 -64.6714 175.0661 -62.183 52.45 -69.7443 169.1847 53.5061 166.2215 45.1505 -70.528 49.6495 -71.4215 172.9 170.6412 48.8024 -67.3098 47.872 -73.9668 169.921 -67.6892 170.472 54.3598 -176.1768 62.1502 -54.2373 -55.3777 -177.0507 66.5618 60.8309 -60.8421 -177.2295 -174.0734 68.0507 -57.0197 63.8625 -54.0134 -179.0838 -51.9561 -169.832 65.0976 59.8953 -179.7916 -59.3144 -179.1179 -58.8048 61.6724 -62.5411 57.772 178.2492 59.8889 -59.5403 -179.8763 -177.3983 63.1726 -57.1635 -61.7082 178.8626 58.5266 63.3573 -176.8814 -57.3817 -177.6197 -57.8585 61.6412 -54.0174 65.7439 -174.7564 180.001 0.0461 -0.3666 179.6784 -179.959 0.0668 -0.0023 -179.9765 179.9708 -0.1011 0.0159 179.9439 -0.0057 -179.9838 179.9679 -0.0102 -0.0213 179.9419 -179.9483 0.0149 -179.9955 0.0004 -0.0173 179.9786 -179.9911 0.013 0.0455</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.9688"
                                 y3="0.8641"
                                 z3="0.6726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.2186"
                                 y3="-1.3574"
                                 z3="1.2219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="2.6896" y3="0.3723" z3="0.3776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.9469"
                                 y3="0.2934"
                                 z3="-1.2044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.5292"
                                 y3="-0.0488"
                                 z3="-0.7452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.4663"
                                 y3="-1.5747"
                                 z3="-0.9567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.9868"
                                 y3="0.3899"
                                 z3="-0.5039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2938"
                                 y3="0.4441"
                                 z3="-0.0234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.9558"
                                 y3="-2.3824"
                                 z3="0.2494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.2260"
                                 y3="1.8756"
                                 z3="-0.7931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.3801"
                                 y3="0.8403"
                                 z3="1.1388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.8947"
                                 y3="-3.8779"
                                 z3="-0.0236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.6695"
                                 y3="2.2685"
                                 z3="-0.5178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6962"
                                 y3="2.2187"
                                 z3="1.7052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.6516"
                                 y3="-0.3068"
                                 z3="0.7744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.0344"
                                 y3="-0.1503"
                                 z3="0.2570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.9100"
                                 y3="-1.2361"
                                 z3="0.2673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.4581"
                                 y3="1.0827"
                                 z3="-0.2388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.2092"
                                 y3="-1.0890"
                                 z3="-0.2184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.7574"
                                 y3="1.2298"
                                 z3="-0.7245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.6328"
                                 y3="0.1440"
                                 z3="-0.7144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1932"
                                 y3="0.4318"
                                 z3="-1.6741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.4460"
                                 y3="-1.8842"
                                 z3="-1.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.0790"
                                 y3="-1.8337"
                                 z3="-1.8305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.6555"
                                 y3="-0.1900"
                                 z3="-1.1537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.2892"
                                 y3="0.1699"
                                 z3="0.5284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.9888"
                                 y3="1.2881"
                                 z3="0.7068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.1619"
                                 y3="1.1662"
                                 z3="-0.8403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.9467"
                                 y3="-0.5192"
                                 z3="-0.4130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.3439"
                                 y3="-2.1613"
                                 z3="1.1310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.9906"
                                 y3="-2.1233"
                                 z3="0.4960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.5688"
                                 y3="2.4987"
                                 z3="-0.1771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.9880"
                                 y3="2.0917"
                                 z3="-1.8411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.4885"
                                 y3="0.1214"
                                 z3="1.9620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.5249"
                                 y3="-4.1471"
                                 z3="-0.8772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.2473"
                                 y3="-4.4371"
                                 z3="0.8487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.8695"
                                 y3="-4.1955"
                                 z3="-0.2388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.3592"
                                 y3="1.6919"
                                 z3="-1.1423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.9295"
                                 y3="2.0966"
                                 z3="0.5315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.8211"
                                 y3="3.3303"
                                 z3="-0.7357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.0514"
                                 y3="2.5003"
                                 z3="2.4553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.6810"
                                 y3="2.2554"
                                 z3="2.1793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.6541"
                                 y3="2.9828"
                                 z3="0.9210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.5993"
                                 y3="-2.2048"
                                 z3="0.6495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.8106"
                                 y3="1.9544"
                                 z3="-0.2658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.8823"
                                 y3="-1.9424"
                                 z3="-0.2050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.0763"
                                 y3="2.1957"
                                 z3="-1.1082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.2539"
                                 y3="1.1865"
                                 z3="-1.5659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.5816"
                                 y3="-0.4940"
                                 z3="-1.1991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28N2O2/c1-4-6-16(7-5-2)19-12-13(3)21-17(20)14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,6,7,17,18,19,20,8,11,16,21,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s6;s7;s1s8;s9;s10;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                            size="3">0.5567711 0.1033117 0.0935725</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="266">1.13227 0.85935 0.94141 0.89765 1.05764 1.16062 1.25146 0.21899 0.30710 0.44306 1.13244 0.85923 0.97013 0.84218 1.26412 1.10061 1.04486 0.39971 0.26828 0.35609 1.15935 0.83088 0.83386 0.80721 0.91057 1.07061 1.07557 0.08049 0.25018 0.30293 1.15904 0.83141 0.81106 0.75830 0.97339 0.99826 1.17997 0.23726 0.23356 0.51374 1.17433 0.81404 0.72994 0.57163 0.85997 0.89595 0.84790 -0.00989 0.07315 0.01680 1.17428 0.81413 0.72669 0.61973 0.91786 0.86476 0.88818 0.21646 0.03600 0.16323 1.17426 0.81414 0.72340 0.63721 0.87715 0.87406 0.92632 0.12623 0.09230 0.24555 1.17426 0.81413 0.73336 0.61977 0.81542 0.95903 0.89337 0.02975 0.24852 0.12854 1.17424 0.81429 0.72562 0.58920 0.92237 0.86202 0.89659 0.20226 0.03854 0.15162 1.17425 0.81422 0.72484 0.59648 0.87729 0.87984 0.91838 0.08070 0.11186 0.19206 1.17435 0.81402 0.74408 0.53340 0.71035 0.94812 0.92278 -0.00181 0.04019 0.10635 1.17422 0.81433 0.72582 0.67435 0.92223 0.88199 0.91807 0.23219 0.13791 0.22223 1.17422 0.81433 0.72663 0.67115 0.87881 0.92183 0.92263 0.14081 0.22051 0.22693 1.17419 0.81429 0.72563 0.69221 0.93021 0.87969 0.92591 0.23220 0.14654 0.22217 1.17449 0.81384 0.80439 0.17354 0.90608 0.81869 0.77743 0.08584 0.11280 0.15604 1.17424 0.81387 0.74934 0.45104 0.88774 0.92376 0.84331 -0.02263 -0.20346 0.17957 1.17437 0.81399 0.75518 0.54072 0.90896 0.94297 0.77150 0.07122 0.16790 0.20732 1.17437 0.81395 0.75502 0.55031 0.92150 0.93607 0.76574 0.07745 0.15069 0.18818 1.17427 0.81411 0.74437 0.52814 0.92255 0.90792 0.82994 0.16707 0.10197 0.23098 1.17427 0.81410 0.74437 0.51994 0.91349 0.91257 0.83402 0.11581 0.13094 0.25667 1.17444 0.81405 0.77422 0.28144 0.82815 0.95248 0.78819 -0.04883 -0.21327 0.12756 0.52545 0.29131 0.52086 0.27254 0.51816 0.28812 0.51794 0.28559 0.51650 0.25767 0.51591 0.23866 0.52023 0.28795 0.52064 0.22859 0.51556 0.24474 0.52285 0.26449 0.52199 0.29291 0.51930 0.27369 0.51400 0.24391 0.51648 0.28071 0.51634 0.26848 0.51560 0.26978 0.51536 0.27220 0.51533 0.27056 0.51617 0.26552 0.51184 0.24701 0.51394 0.26870 0.51344 0.26922 0.51526 0.21725 0.51638 0.21597 0.51912 0.25312 0.51951 0.25513 0.49757 0.19724 0.49744 0.19700</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7444 2.9645 -2.2677</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6327</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.9174 -126.2782 -130.5359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3187 8.6180 1.5284</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.9931 -11.3677 -15.6254 2.3187 8.6180 1.5284</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-409.6750 16.4755 11.6337 -61.7056 6.2629 -86.5028 -23.8516 9.4235 -4.0058 15.4011</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10214.0546 -2204.9570 -693.5410 7.1864 601.0340 25.4130 -26.6846 -4.8524 -1.6556 -2339.4423 -2218.5035 -473.2792 -83.1813 48.9490 -29.5463</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="-0.869385"
                                 y3="0.626735"
                                 z3="0.82109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.657239"
                                 y3="-1.340654"
                                 z3="-0.428823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.821172"
                                 y3="1.095163"
                                 z3="0.075655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.994325"
                                 y3="0.033165"
                                 z3="-1.003363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.528517"
                                 y3="0.162488"
                                 z3="-0.841575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.139996"
                                 y3="-1.314035"
                                 z3="-0.553222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.055988"
                                 y3="0.398828"
                                 z3="-0.738084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.360549"
                                 y3="1.226193"
                                 z3="-0.073595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.574262"
                                 y3="-1.846782"
                                 z3="0.831005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.542068"
                                 y3="1.742595"
                                 z3="-1.331904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.602678"
                                 y3="0.581682"
                                 z3="1.117368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.960357"
                                 y3="-3.229743"
                                 z3="1.140653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.079387"
                                 y3="1.885797"
                                 z3="-1.288012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.798544"
                                 y3="1.324163"
                                 z3="2.43626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.378708"
                                 y3="-0.404879"
                                 z3="0.016854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.831474"
                                 y3="-0.259747"
                                 z3="-0.225182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.489972"
                                 y3="-1.233102"
                                 z3="-1.025431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.593498"
                                 y3="0.814618"
                                 z3="0.310072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.864139"
                                 y3="-1.142487"
                                 z3="-1.286433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.969413"
                                 y3="0.915318"
                                 z3="0.055707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.630383"
                                 y3="-0.063114"
                                 z3="-0.748629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.230119"
                                 y3="0.366931"
                                 z3="-1.903835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.041267"
                                 y3="-1.424845"
                                 z3="-0.653917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.585284"
                                 y3="-1.9447"
                                 z3="-1.351117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.567659"
                                 y3="-0.427357"
                                 z3="-1.271825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.361949"
                                 y3="0.33051"
                                 z3="0.324631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.299368"
                                 y3="1.99611"
                                 z3="0.160725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.063487"
                                 y3="2.293351"
                                 z3="-0.129201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.016964"
                                 y3="0.739254"
                                 z3="-1.008974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.268748"
                                 y3="-1.113745"
                                 z3="1.60318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.67929"
                                 y3="-1.914233"
                                 z3="0.883438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.089604"
                                 y3="2.596128"
                                 z3="-0.78503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.188778"
                                 y3="1.824915"
                                 z3="-2.380188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.898754"
                                 y3="-0.47894"
                                 z3="1.198949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.267877"
                                 y3="-3.980261"
                                 z3="0.38718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.273549"
                                 y3="-3.601238"
                                 z3="2.134377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.854876"
                                 y3="-3.180931"
                                 z3="1.125166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.566998"
                                 y3="1.076496"
                                 z3="-1.863644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.452425"
                                 y3="1.827041"
                                 z3="-0.248122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.410555"
                                 y3="2.850988"
                                 z3="-1.713378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.279432"
                                 y3="0.811741"
                                 z3="3.264187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.878765"
                                 y3="1.362452"
                                 z3="2.661968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.411691"
                                 y3="2.357483"
                                 z3="2.36683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.896009"
                                 y3="-2.057779"
                                 z3="-1.433692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.088927"
                                 y3="1.563803"
                                 z3="0.926634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.357854"
                                 y3="-1.90141"
                                 z3="-1.905449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.545635"
                                 y3="1.748865"
                                 z3="0.475663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.543918"
                                 y3="0.797754"
                                 z3="-0.621676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.468581"
                                 y3="-0.661485"
                                 z3="-1.573388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28N2O2/c1-4-6-16(7-5-2)19-12-13(3)21-17(20)14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,6,7,17,18,19,20,8,11,16,21,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s6;s7;s1s8;s9;s10;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.340493 0.000000 3.794115 4.276336 0.000000 6.418399 6.509695 9.931571 0.000000 4.724565 4.466581 1.487121 10.524880 0.000000 4.661594 3.799366 2.510253 10.233379 1.553774 0.000000 6.131314 5.980168 2.478196 12.058778 1.549108 2.576645 0.000000 2.476371 3.284259 1.474065 8.490683 2.534038 3.138349 3.844783 0.000000 5.085703 4.443977 3.129335 10.890093 2.614724 1.545474 3.114534 3.893842 0.000000 6.854725 6.982363 3.131081 12.656668 2.606061 3.964755 1.547451 4.397172 4.629694 0.000000 1.502258 2.770103 2.504106 7.906505 3.545943 3.580866 4.827847 1.551823 3.848344 5.634202 0.000000 5.444397 4.372518 4.456277 10.692944 3.969794 2.563478 4.592151 4.887653 1.544455 6.123962 4.481758 0.000000 8.319647 8.426362 4.540604 14.197980 3.972126 5.128123 2.570533 5.883452 5.541506 1.544598 7.030955 7.002398 0.000000 2.424287 4.174836 3.117037 8.615480 4.421136 4.623796 5.390597 2.573872 4.509583 6.072492 1.526145 5.204814 7.323566 0.000000 1.403721 1.262862 4.460109 5.724323 5.013946 4.644377 6.528491 3.189373 5.222436 7.370749 2.471907 5.298138 8.859416 3.685585 0.000000 2.393810 2.436622 5.820540 4.245079 6.403726 6.072692 7.931510 4.450174 6.683387 8.680462 3.782042 6.650690 10.195986 4.771695 1.479923 0.000000 3.706226 2.896875 6.816433 3.726178 7.158258 6.647256 8.705125 5.521021 7.329827 9.514539 4.963347 7.091209 11.023060 6.075713 2.495946 1.421773 0.000000 2.777991 3.716555 6.425080 3.728459 7.243939 7.114519 8.722679 4.985897 7.663628 9.328226 4.279472 7.745949 10.844897 4.906154 2.545279 1.421773 2.446925 0.000000 4.850758 4.297996 8.119505 2.449485 8.505147 8.039478 10.054116 6.769664 8.728469 10.798838 6.215875 8.454000 12.321458 7.211711 3.793527 2.457073 1.401665 2.827298 0.000000 4.180828 4.890708 7.792686 2.449509 8.578268 8.432279 10.070031 6.338909 9.012472 10.634899 5.682132 9.013317 12.162277 6.253280 3.825910 2.455699 2.823706 1.402848 2.459062 0.000000 5.060337 5.144564 8.570288 1.390862 9.162149 8.861295 10.696356 7.140806 9.508007 11.332452 6.538253 9.348675 12.869633 7.307473 4.333533 2.854217 2.454964 2.457674 1.428779 1.428695 0.000000 4.929366 4.494782 2.148474 10.269445 1.122156 2.158223 2.166516 2.753798 3.535295 2.750394 4.009642 4.719931 4.183666 5.066090 5.052328 6.320879 6.963572 7.187737 8.256909 8.448246 8.945834 0.000000 3.854415 2.709186 2.736963 9.159139 2.183289 1.108884 3.524403 2.797884 2.175568 4.769481 3.038608 2.706079 6.061773 4.318634 3.631321 5.028406 5.547017 6.139629 6.940060 7.424928 7.792143 2.487193 0.000000 5.583443 4.383435 3.443880 10.768519 2.168662 1.110250 2.833885 4.078734 2.184346 4.174388 4.622982 2.872419 5.185118 5.726745 5.374347 6.729159 7.118405 7.868182 8.487666 9.129167 9.425066 2.403181 1.772096 0.000000 6.850324 6.347765 3.417157 12.573289 2.165902 2.682561 1.108724 4.676512 3.226499 2.170935 5.601557 4.524538 2.763380 6.289847 7.064928 8.465754 9.096737 9.379323 10.456291 10.704905 11.216174 2.548416 3.716481 2.497684 0.000000 6.258094 6.292146 2.665001 12.430989 2.179391 2.900384 1.107991 4.119713 2.862313 2.184156 4.831374 4.371377 2.822965 5.125523 6.787634 8.233035 9.089778 8.968534 10.456487 10.351394 11.051615 3.084167 3.881463 3.337851 1.779144 0.000000 4.437315 5.209251 1.023530 10.543641 2.102210 3.390012 2.538678 2.099214 3.910583 2.705905 3.191850 5.327732 4.049637 3.447272 5.260213 6.544084 7.611171 6.994986 8.864981 8.339776 9.209114 2.630861 3.734889 4.230532 3.615320 2.656187 0.000000 2.723354 4.031955 2.137073 8.414329 3.335330 4.183888 4.460944 1.109127 4.936262 4.669852 2.167046 5.976220 6.140033 2.755197 3.642265 4.658137 5.828644 4.905825 6.948447 6.191045 7.123519 3.399223 3.880253 5.080710 5.384739 4.747156 2.274109 0.000000 2.630609 2.732316 2.135007 8.042347 2.582359 2.988473 4.062387 1.109095 4.075890 4.646240 2.172047 4.914327 6.176196 3.501351 2.846157 4.052507 4.919648 4.796032 6.181044 6.082866 6.700657 2.416083 2.420452 3.730541 4.705199 4.563383 2.856090 1.786443 0.000000 4.556871 4.426500 2.722669 10.650828 2.770032 2.169507 3.311136 3.453710 1.107671 4.684162 3.196626 2.187803 5.645991 3.569219 4.961630 6.425335 7.252871 7.244386 8.631022 8.624330 9.264414 3.806974 2.588045 3.085215 3.744566 2.846409 3.428237 4.412779 3.915033 0.000000 6.103130 5.525356 3.627889 11.984392 2.934743 2.189441 2.849823 4.668215 1.108326 4.361710 4.785717 2.179783 4.991582 5.287594 6.303051 7.770324 8.416921 8.730086 9.817380 10.089051 10.600926 3.882357 3.092268 2.488175 2.764988 2.411879 4.209190 5.639436 4.902535 1.774384 0.000000 6.478246 6.975051 2.852973 12.354666 2.891850 4.375395 2.198058 4.035928 4.964602 1.110097 5.273482 6.494822 2.171819 5.514326 7.175522 8.438775 9.398400 8.931365 10.644512 10.233072 11.044954 3.111065 5.047551 4.816902 3.099511 2.537429 2.111734 4.090403 4.481576 4.773072 4.826541 0.000000 6.955943 6.928533 3.488446 12.390884 2.808462 4.169930 2.178958 4.509343 5.138072 1.109274 5.900071 6.550706 2.184253 6.536289 7.338233 8.562377 9.300943 9.240485 10.538639 10.485694 11.103193 2.487765 4.842291 4.223763 2.538651 3.095041 3.171028 4.722753 4.523596 5.309374 4.989194 1.774580 0.000000 2.119342 2.411081 2.726771 8.210550 3.389811 2.964904 4.669601 2.177177 3.027328 5.735922 1.104190 3.438098 7.069454 2.189100 2.567035 3.998850 4.977705 4.758542 6.310971 6.138920 6.826097 3.972157 2.373433 3.983558 5.282618 4.619496 3.600934 3.078428 2.524459 2.486614 4.056114 5.563761 6.043366 0.000000 6.207223 4.799992 5.104559 11.106483 4.328988 2.830101 4.862097 5.563935 2.200588 6.393612 5.333647 1.107054 7.193367 6.199455 5.874627 7.170724 7.430402 8.371097 8.774030 9.587987 9.788418 4.914088 3.019702 2.695540 4.545814 4.792890 5.980743 6.669647 5.411994 3.113771 2.550849 6.923991 6.711800 4.304760 0.000000 6.063363 5.208774 5.147733 11.335057 4.804886 3.531617 5.237237 5.642588 2.206201 6.761496 5.066032 1.106158 7.503646 5.520539 6.028607 7.348767 7.831837 8.365656 9.163479 9.626347 10.005500 5.661750 3.745635 3.871688 5.190248 4.805750 5.935172 6.689868 5.814869 2.543583 2.527240 7.087195 7.313859 4.032793 1.787845 0.000000 4.691734 3.480262 4.507791 9.652430 4.224641 2.820252 5.151067 4.593923 2.196081 6.623721 3.965516 1.106666 7.667508 4.809436 4.403508 5.684947 6.081653 6.805407 7.424030 8.030810 8.322318 4.863483 2.506734 3.264132 5.206966 5.026990 5.460627 5.671639 4.541420 2.549664 3.104878 6.891061 6.961386 2.867118 1.783290 1.791032 0.000000 8.864685 8.691341 5.126802 14.623979 4.264900 5.199057 2.833953 6.461169 5.634593 2.196993 7.591642 6.985030 1.106384 8.022623 9.260475 10.611236 11.326669 11.373227 12.640816 12.683512 13.293338 4.394726 6.184970 5.024376 2.570833 3.194885 4.812113 6.839933 6.614162 5.940621 4.982949 3.100028 2.546150 7.500956 7.008527 7.503271 7.725737 0.000000 8.475640 8.708249 4.699892 14.577276 4.303485 5.343827 2.832449 6.123924 5.449922 2.197994 7.094683 6.904958 1.106336 7.192560 9.112661 10.493512 11.388800 11.106260 12.711961 12.458957 13.228117 4.764575 6.326142 5.513385 3.111692 2.633960 4.176557 6.407037 6.570946 5.438630 4.792478 2.542183 3.109632 7.096631 7.186016 7.252967 7.635330 1.785037 0.000000 8.940259 9.182006 5.229340 14.695060 4.801905 6.077092 3.536703 6.475447 6.577239 2.205742 7.714276 8.057608 1.105532 7.954204 9.531291 10.806967 11.660813 11.372349 12.915039 12.654646 13.397343 4.866503 6.945103 6.145124 3.786658 3.834459 4.598363 6.565504 6.770052 6.623686 6.075409 2.512687 2.536484 7.872332 8.260756 8.576203 8.677957 1.787702 1.788070 0.000000 2.706055 4.375898 4.087482 8.469103 5.275923 5.222487 6.245331 3.532899 4.883034 7.048821 2.183174 5.294369 8.253212 1.103412 3.843796 4.795990 6.065527 4.870974 7.140271 6.152678 7.196803 5.967652 4.843338 6.310916 7.076448 5.891057 4.489345 3.784837 4.336947 3.924596 5.697162 6.535897 7.548984 2.512892 6.338080 5.451201 4.795713 8.914784 8.051024 8.932390 0.000000 3.388575 4.826084 2.765609 9.691923 4.054185 4.369409 4.752228 2.787547 4.065257 5.432800 2.150300 4.957065 6.551542 1.104213 4.553155 5.757909 7.011216 5.981404 8.205567 7.340985 8.369690 4.864543 4.334804 5.473054 5.682085 4.319794 2.945479 3.053175 3.821896 3.030617 4.662915 4.869624 6.049247 2.547856 5.970668 5.182856 4.796317 7.274540 6.304773 7.208335 1.795499 0.000000 2.650653 4.757574 3.556478 8.462253 4.982617 5.426822 5.919993 2.852337 5.480552 6.354486 2.179702 6.262292 7.618302 1.105543 4.044572 4.907804 6.294658 4.759436 7.309617 6.031369 7.216096 5.490393 5.107488 6.511805 6.897764 5.725753 3.651871 2.580528 3.792238 4.560193 6.217750 5.645710 6.755618 3.105877 7.227988 6.614425 5.856495 8.410485 7.529361 8.116387 1.792222 1.797080 0.000000 4.049427 2.556584 6.701144 4.620976 6.823101 6.145058 8.351829 5.545504 6.858409 9.254963 5.071042 6.503674 10.727607 6.329596 2.671772 2.167390 1.095245 3.431890 2.175541 3.918753 3.453230 6.605278 5.038387 6.482805 8.620797 8.774365 7.573564 6.025914 4.828575 6.936715 7.923058 9.265507 9.018589 4.880959 6.708576 7.292244 5.511818 10.930830 11.116991 11.419259 6.355127 7.160369 6.699208 0.000000 2.411557 4.023213 5.989413 4.617345 6.991481 7.019360 8.394528 4.572994 7.485941 8.923399 3.824773 7.721251 10.411674 4.177180 2.761930 2.172164 3.434250 1.093627 3.920848 2.171468 3.451429 7.026692 6.144026 7.876728 9.150652 8.561584 6.448551 4.346213 4.613545 6.931595 8.511392 8.419255 8.917603 4.488714 8.452018 8.283561 6.855151 11.025963 10.609876 10.902551 4.168404 5.265918 3.867612 4.327148 0.000000 5.828540 4.958896 8.933123 2.689679 9.184720 8.624789 10.728557 7.633775 9.342048 11.507216 7.129593 8.957446 13.015727 8.194876 4.665668 3.449775 2.170264 3.924065 1.096768 3.454125 2.189026 8.882491 7.519338 8.960406 11.042696 11.174475 9.716338 7.873036 6.958095 9.346077 10.417404 11.429460 11.195638 7.127823 9.164114 9.680429 7.927501 13.263539 13.444379 13.625507 8.115745 9.158752 8.347346 2.511511 5.017611 0.000000 4.821391 5.853174 8.401833 2.688838 9.305479 9.267155 10.755938 6.947679 9.809560 11.234078 6.290934 9.878292 12.748353 6.653790 4.713003 3.448533 3.920608 2.170502 3.453887 1.096903 2.188457 9.197044 8.301173 10.017646 11.458402 11.000451 8.854061 6.659040 6.803762 9.335908 10.868931 10.743161 11.108073 6.856852 10.512312 10.447628 8.915846 13.336626 13.018431 13.185956 6.525755 7.749255 6.279862 5.015645 2.504603 4.362277 0.000000 6.830828 7.213621 10.392777 1.016039 11.092823 10.890838 12.606757 8.931600 11.520320 13.139261 8.332945 11.387112 14.678859 8.900829 6.313783 4.845889 4.552128 4.058849 3.374560 2.664722 2.102100 10.858610 9.839551 11.485307 13.184728 12.948946 10.937324 8.750243 8.569838 11.203462 12.610593 12.761924 12.894532 8.730598 11.863478 11.998522 10.354647 15.164431 15.036266 15.134194 8.735269 9.994406 8.640349 5.515115 4.778183 3.703030 2.470202 0.000000 7.137397 6.940150 10.568074 1.016064 11.052178 10.677476 12.597097 9.152390 11.363557 13.233099 8.598306 11.078119 14.772051 9.400289 6.299307 4.845804 4.056641 4.554402 2.663987 3.374330 2.101725 10.753094 9.584642 11.130318 13.041830 13.008037 11.225805 9.144010 8.618882 11.206488 12.456972 12.997752 12.924467 8.816546 11.407437 11.738102 10.027794 15.138477 15.185043 15.288746 9.252256 10.459801 9.313334 4.783050 5.512113 2.470394 3.702178 1.743792 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6224363 0.1028581 0.0984942</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= 249 250 250 250 250 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 16653 NPrTT= 83146 LenC2= 13613 LenP2D= 41625.</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= 266 RedAO= T EigKep= 5.98D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 248 248 249 249 249 MxSgAt= 49 MxSgA2= 49.</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">-922.799142052067</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.883470972875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084328920809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.174220697361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290749724486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.712034805541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.462185891821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.156386226743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.444351421203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.330362032461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173975805718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.330570207738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208175277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.331088085271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000517877532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.331142195128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054109857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.331399746848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257551721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.331401245004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001498156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.331401282127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.331403621134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002339007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.331403784800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.331403791372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.331403791606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.331403791632</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">-923.331403792</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.199013217877e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.448986313643e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.956761006102e+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">IVT=      234108 IEndB=      234108 NGot=   402653184 MDV=   402506739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506739 LenY=   402435542</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">Fock matrices will be formed incrementally for  20 cycles.</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">-1.07973336e+00 1.16631940e+00 -8.92162429e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 7 7 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004474942 0.020425326 -0.005204223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027889373 -0.043704726 0.022263980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001714884 -0.005225381 0.004627693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015065803 -0.002015703 0.005602055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020002943 -0.013368818 0.002893023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481214 0.002914570 0.004306827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003208444 0.004420645 -0.003742561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011621880 -0.001357838 0.004493026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003347065 -0.002451080 -0.001124732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002203201 -0.003996495 0.001195849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033951626 0.007252126 0.015540369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000805611 -0.004164447 0.001558927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002163623 0.005786118 -0.000389725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005450778 0.006732510 -0.002631092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051765441 0.012351760 -0.022285871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024504960 0.002998377 0.007788342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010189284 -0.011683701 -0.000186816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011444083 0.016191395 -0.008599755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005582449 -0.018136057 0.007028210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010864543 0.015212635 -0.000682439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040585206 0.004859405 -0.015087473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003953578 0.006079264 -0.012720624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007820852 -0.002623621 -0.000395499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004362670 -0.000204870 -0.006437526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003016460 -0.004480182 -0.003821413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000431181 -0.002090476 0.006062171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004905720 0.008228594 0.005534762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005710758 0.009699040 -0.009932559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001142256 -0.007033541 0.000355708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002870195 0.005502643 0.004098134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006551244 0.004465899 0.001854573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006913049 0.005479899 0.004114496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003640630 0.001407280 -0.006980723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400028 -0.008653828 -0.000258905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003843441 -0.003440246 -0.006351613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001919818 -0.006032916 0.004866252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006559965 -0.003206997 -0.001870602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005238528 -0.003839358 -0.003418312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002889224 -0.001341433 0.006702505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003828693 0.007106067 -0.000799121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002930698 0.000096333 0.005233618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005692165 -0.001796284 0.003021141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000965821 0.005015808 -0.005736279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005546504 -0.003011739 0.002753729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006637234 -0.000081998 0.002328535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004917507 -0.004185939 -0.000477536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003256359 0.005023584 -0.002528728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003059765 0.002389458 -0.001705607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003788553 -0.001511062 -0.000854191</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051765441</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010324879</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">-923.353275970245</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353307649010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031678765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353307411127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000237882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353307818062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000406934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353307837745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353307851932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353307852443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353307852431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353307852441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-923.353307852</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">9.185499700694e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.461589970212e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.964202522677e+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">IVT=      234108 IEndB=      234108 NGot=   402653184 MDV=   402506739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506739 LenY=   402435542</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">Fock matrices will be formed incrementally for  20 cycles.</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="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-18.783220 -18.737456 -14.021055 -13.968969 -10.008288 -9.961836 -9.940015 -9.913536 -9.910755 -9.907445 -9.906702 -9.906407 -9.904881 -9.904613 -9.889484 -9.881027 -9.879138 -9.876058 -9.868525 -9.867260 -9.862395 -0.982290 -0.905605 -0.852617 -0.812373 -0.767772 -0.717203 -0.695921 -0.687365 -0.678056 -0.670847 -0.641793 -0.599183 -0.592350 -0.580305 -0.561207 -0.537752 -0.528627 -0.517603 -0.489335 -0.483038 -0.479782 -0.478303 -0.457633 -0.428316 -0.419220 -0.401717 -0.395811 -0.392390 -0.388848 -0.380727 -0.377024 -0.376053 -0.374175 -0.365880 -0.355841 -0.351253 -0.342303 -0.338118 -0.332324 -0.331302 -0.328730 -0.313280 -0.310689 -0.307206 -0.302740 -0.298121 -0.289358 -0.287215 -0.279030 -0.273181 -0.269205 -0.262713 -0.259988 -0.254182 -0.238115 -0.226876 -0.209821 -0.182803 -0.157785 -0.062642 -0.036199 0.024579 0.049185 0.059103 0.082419 0.085897 0.092571 0.096563 0.104137 0.105194 0.113391 0.114893 0.118815 0.125193 0.131020 0.133199 0.139961 0.148443 0.152929 0.154513 0.157539 0.161905 0.163757 0.167266 0.172309 0.175034 0.176634 0.180151 0.183948 0.188552 0.190990 0.192637 0.200661 0.202370 0.211231 0.215088 0.217907 0.221717 0.226601 0.230700 0.233911 0.237777 0.251207 0.252492 0.255439 0.265596 0.269656 0.275260 0.279358 0.282075 0.283490 0.290192 0.302201 0.305399 0.307808 0.311826 0.316902 0.324273 0.328755 0.332447 0.335389 0.341900 0.347614 0.355428 0.356551 0.359028 0.363797 0.374046 0.374636 0.383221 0.391417 0.393104 0.401788 0.404234 0.408191 0.415853 0.421353 0.430262 0.434485 0.438278 0.443208 0.446972 0.458120 0.469238 0.474926 0.480574 0.487379 0.496269 0.500227 0.506588 0.511012 0.525634 0.537272 0.541509 0.552277 0.569087 0.601013 0.625635 0.629284 0.644198 0.652240 0.660223 0.663025 0.681327 0.694543 0.720575 0.740127 0.744822 0.784878 0.802580 0.815275 0.840703 0.843053 0.871261 0.875899 0.880268 0.897465 0.908763 0.922974 0.931780 0.947638 0.958470 0.961774 0.972843 0.983487 0.988893 0.999659 1.013733 1.017697 1.043521 1.054977 1.060571 1.070762 1.081845 1.085400 1.090464 1.098764 1.108264 1.116153 1.122938 1.139215 1.151336 1.165093 1.172499 1.181684 1.200333 1.206046 1.224248 1.226917 1.246357 1.271047 1.288087 1.298675 1.317483 1.353013 1.370888 1.401938 1.412655 1.460240 1.475197 1.480922 1.550039 1.730589 1.808975 22.281070 22.490764 22.495758 22.507753 22.575114 22.576990 22.586849 22.601158 22.643436 22.654606 22.663819 22.675894 22.686529 22.692173 22.711066 22.717671 22.781613 31.480355 31.540233 41.550690 41.589154</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">29.115619 29.117163 22.046886 22.048970 15.956439 15.957997 15.959164 15.960094 15.957936 15.954428 15.953497 15.954790 15.954926 15.954977 15.958677 15.957128 15.957678 15.955855 15.958739 15.956958 15.957638 2.466210 2.789654 1.859889 1.717916 1.571263 1.421672 1.553389 1.363902 1.613299 1.672416 1.437300 1.419507 1.444137 1.711353 1.410630 1.518398 1.549946 1.237119 1.416463 1.299648 1.367790 1.339453 1.526938 1.304726 1.061179 1.411188 1.492039 1.176410 1.178668 1.170982 1.392711 1.117362 1.531852 1.223602 1.193147 1.214025 1.327847 1.231844 1.287590 1.284259 1.216294 1.146983 1.168525 1.223802 1.478508 1.397509 1.232779 1.351413 1.240089 1.459691 1.555814 1.226730 1.288762 1.295913 2.130676 1.259435 2.432725 1.564825 1.701231 1.906528 1.377534 1.953251 1.283555 1.683537 1.537571 1.211004 1.063285 1.185811 1.305976 1.104278 1.180159 1.091618 1.795515 1.060944 1.373947 0.986748 1.320237 1.155844 1.147702 1.265867 1.318317 1.078889 1.221100 1.395374 1.226503 1.305281 1.405480 1.174875 1.022276 1.235890 1.206166 1.228832 1.499883 1.437612 1.304234 1.247260 1.198173 1.339100 1.331715 1.591118 1.352401 1.219803 1.553859 1.218047 1.709309 1.503074 1.415750 1.293263 1.349107 1.235867 1.455743 1.338481 1.503368 1.373302 1.271405 1.731740 1.716587 1.383499 1.794349 1.334838 1.699620 1.490165 1.596881 1.765965 2.028006 1.783972 1.625969 1.900370 1.633326 1.565582 1.704987 1.900077 1.933131 1.891133 1.907959 1.924541 2.050360 2.360193 2.300300 2.362498 2.513885 2.078607 2.033554 1.938067 2.119788 2.186902 2.194906 1.723604 2.067685 2.304518 2.206807 2.298424 2.128782 2.099240 2.081397 2.194918 2.064486 2.168800 3.260411 2.398363 2.090001 2.084299 2.058025 1.936330 2.239265 2.489426 2.202731 2.585469 2.656955 2.621020 2.426443 2.645257 2.685984 2.738883 2.748130 3.001302 3.134547 2.950564 2.947354 2.985548 3.006190 2.928479 2.919188 2.968434 2.850953 2.929536 2.850204 2.835468 2.865628 2.898595 3.031939 2.822665 2.834392 2.683942 2.845875 2.666636 2.706992 2.711054 2.585077 2.638824 2.592875 2.613953 2.632097 2.820832 2.610528 2.694549 2.614487 2.732137 2.813349 2.766431 2.687014 2.764944 2.902662 3.051010 2.759602 2.853262 3.054633 3.361676 2.920057 3.053019 3.023341 3.564010 5.056616 5.371291 57.410711 57.411808 57.414246 57.414862 57.406603 57.413062 57.399620 57.401252 57.392843 57.390754 57.385235 57.391937 57.390576 57.382560 57.374648 57.398320 57.381601 80.071074 80.071859 105.847821 105.839507</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.185499700694D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11726.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T13:39:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.269548 -0.237657 -0.321646 -0.695994 0.026187 -0.421337 -0.490632 -0.416141 -0.376745 -0.369932 0.008194 -0.703329 -0.697849 -0.743038 0.176849 0.203219 -0.354133 -0.333287 -0.421321 -0.416198 0.521577 0.183238 0.206596 0.193722 0.196471 0.225835 0.245432 0.191815 0.250767 0.239701 0.212659 0.185099 0.207011 0.242090 0.202812 0.215173 0.214623 0.212436 0.214110 0.218316 0.241147 0.217364 0.217335 0.267485 0.267649 0.227762 0.225360 0.305191 0.305560</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="266">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                        <matrix cols="266"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="266">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">1.13239 0.85928 0.94607 0.91632 1.05367 1.17136 1.18984 0.27592 0.36857 0.39506 1.13251 0.85918 0.97063 0.86290 1.21381 1.07959 1.08700 0.36863 0.31558 0.39215 1.15927 0.83112 0.81901 0.78244 0.90545 0.99179 1.16715 0.08988 0.18798 0.44521 1.15903 0.83140 0.81208 0.75654 0.96185 1.05306 1.13960 0.20442 0.31994 0.44726 1.17442 0.81407 0.73037 0.58746 0.85705 0.84642 0.86324 0.04413 0.02390 0.05967 1.17431 0.81414 0.72290 0.64761 0.92387 0.85801 0.87506 0.21183 0.06774 0.11863 1.17429 0.81418 0.72325 0.63862 0.86751 0.87668 0.91662 0.09806 0.11621 0.22555 1.17432 0.81421 0.73323 0.63390 0.79587 0.93237 0.90815 0.04951 0.24609 0.15873 1.17429 0.81430 0.72361 0.60682 0.90143 0.87563 0.87922 0.18116 0.08411 0.13007 1.17430 0.81425 0.72305 0.61511 0.86255 0.87958 0.90743 0.07122 0.13523 0.17353 1.17453 0.81393 0.75420 0.53020 0.65794 0.96593 0.89581 -0.00633 0.12175 0.01309 1.17426 0.81435 0.72359 0.69523 0.91138 0.87629 0.91113 0.22292 0.15761 0.21849 1.17426 0.81436 0.72477 0.68612 0.86453 0.91720 0.91736 0.13708 0.22794 0.23137 1.17422 0.81430 0.72504 0.69603 0.93427 0.90715 0.88045 0.22847 0.20174 0.16396 1.17461 0.81385 0.80314 0.23254 0.91568 0.78256 0.75245 0.06263 0.12661 0.15333 1.17428 0.81394 0.74661 0.47281 0.87934 0.89293 0.85913 -0.06099 -0.09291 0.09629 1.17442 0.81401 0.75586 0.55418 0.92295 0.88314 0.79444 0.07800 0.17665 0.18303 1.17441 0.81398 0.75536 0.56250 0.91827 0.87836 0.80401 0.04247 0.16985 0.21070 1.17431 0.81415 0.74362 0.54021 0.91488 0.87462 0.84729 0.12633 0.14134 0.23067 1.17431 0.81415 0.74376 0.53331 0.91753 0.87872 0.83980 0.14174 0.15715 0.20054 1.17447 0.81411 0.77288 0.30795 0.82663 0.89755 0.82183 -0.05714 -0.10872 0.05065 0.51566 0.29797 0.51257 0.24201 0.51335 0.30055 0.51288 0.29910 0.51281 0.26618 0.50802 0.23386 0.51457 0.27648 0.51367 0.24179 0.51229 0.27284 0.51702 0.27804 0.51651 0.30299 0.51363 0.28720 0.51418 0.24450 0.51117 0.28381 0.51170 0.28100 0.50970 0.26688 0.51075 0.27853 0.51074 0.27706 0.51144 0.27304 0.50989 0.26290 0.50569 0.26010 0.50935 0.28134 0.51094 0.22377 0.51242 0.22157 0.51477 0.26484 0.51487 0.26635 0.49478 0.19524 0.49473 0.19491</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.308476 -0.281993 -0.379288 -0.685195 -0.000732 -0.414089 -0.450966 -0.446382 -0.370637 -0.356250 0.078953 -0.705255 -0.694997 -0.725620 0.182605 0.218555 -0.336663 -0.329923 -0.407428 -0.401027 0.499788 0.186365 0.245418 0.186093 0.188021 0.221012 0.258118 0.208945 0.244533 0.214868 0.204939 0.180499 0.199174 0.241321 0.205019 0.207297 0.223422 0.210722 0.212197 0.215524 0.227214 0.234204 0.209307 0.265282 0.266013 0.220392 0.218774 0.309982 0.310362</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">-1.46024094e+00 9.35154932e-01 -3.37113239e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.7116 2.3769 -0.8569</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4900</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.7259 -127.2063 -128.7575</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6024 5.7558 3.9609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">32.1707 -15.3097 -16.8609 1.6024 5.7558 3.9609</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-488.8286 16.3091 46.9154 -46.2732 17.7608 -61.3206 -38.5111 -8.1464 12.3184 -22.1735</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9487.0290 -1638.3384 -1017.7326 -392.3403 451.3696 -268.4887 68.4092 -38.4671 47.8709 -2250.9895 -2216.1235 -434.5277 172.9146 -2.8049 -61.7168</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-923.3533079</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.696E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.256E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">23.918098,-11.3824244,-12.5356736,1.1913795,4.2793257,2.9448581</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H28N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4602409 0.9351549 -0.3371132</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.86938461"
                        y3="0.62673465"
                        z3="0.82108952">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007930 -0.000044145 -0.000006171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026611 -0.000025008 -0.000018933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008400 0.000025580 0.000000403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010106 -0.000009203 0.000002277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000971 -0.000028406 0.000013318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014983 0.000012746 0.000008927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003865 0.000014537 -0.000005103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000037114 0.000010039 -0.000007470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015644 -0.000021467 -0.000003406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016459 -0.000004171 -0.000002077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002768 -0.000001407 -0.000030967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002289 0.000017808 0.000006707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014001 0.000004190 -0.000003760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005452 0.000007017 0.000011957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016029 0.000066753 0.000050535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018545 -0.000007861 -0.000001903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016370 -0.000006780 -0.000005862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011986 0.000001026 -0.000001698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012887 -0.000011345 0.000003052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007297 -0.000004081 0.000003345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009359 -0.000001325 -0.000002264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003497 -0.000002785 -0.000006466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002210 -0.000012458 0.000015929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001891 -0.000006788 0.000001432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001883 -0.000000381 -0.000004275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000393 0.000010215 -0.000005248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000022073 -0.000013908 -0.000005515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002105 -0.000003754 -0.000012572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000019113 0.000019428 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008301 0.000002524 0.000013435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000345 0.000006928 0.000001696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001047 0.000006331 -0.000007788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003021 0.000000331 -0.000005301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005487 -0.000005019 0.000005501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003868 0.000001885 0.000005504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002850 0.000004918 0.000006383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001864 0.000001554 0.000003548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001177 0.000000575 -0.000001955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000868 0.000003010 -0.000003152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000697 0.000002533 -0.000005535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001236 0.000006323 -0.000005881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000003652 0.000009597 -0.000008179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000005943 0.000009038 0.000004724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000005974 -0.000005731 0.000007509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000001973 -0.000001168 -0.000004060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000001596 -0.000007638 0.000002652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000003102 -0.000004299 -0.000003725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000003429 -0.000007619 -0.000002012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000003150 -0.000008135 0.000002269</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.65723906"
                        y3="-1.34065395"
                        z3="-0.42882309"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.82117228"
                        y3="1.09516262"
                        z3="0.07565477"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.9943248"
                        y3="0.0331646"
                        z3="-1.00336307"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.52851671"
                        y3="0.16248751"
                        z3="-0.84157547"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.13999643"
                        y3="-1.31403515"
                        z3="-0.55322214"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.05598831"
                        y3="0.39882818"
                        z3="-0.73808445"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.36054856"
                        y3="1.22619307"
                        z3="-0.07359535"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.57426189"
                        y3="-1.84678168"
                        z3="0.83100538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.54206847"
                        y3="1.7425947"
                        z3="-1.33190413"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.60267791"
                        y3="0.58168235"
                        z3="1.11736751"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96035687"
                        y3="-3.22974282"
                        z3="1.14065309"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.07938746"
                        y3="1.88579726"
                        z3="-1.28801163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.7985444"
                        y3="1.324163"
                        z3="2.43625952"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.37870787"
                        y3="-0.40487862"
                        z3="0.01685351"/>
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                        id="a16"
                        x3="-2.83147378"
                        y3="-0.25974695"
                        z3="-0.2251819"/>
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                        id="a17"
                        x3="-3.48997228"
                        y3="-1.23310217"
                        z3="-1.02543111"/>
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                        x3="-3.59349797"
                        y3="0.8146177"
                        z3="0.31007204"/>
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                        y3="-1.14248709"
                        z3="-1.28643272"/>
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                        id="a20"
                        x3="-4.96941263"
                        y3="0.91531832"
                        z3="0.0557073"/>
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                        id="a21"
                        x3="-5.63038305"
                        y3="-0.06311446"
                        z3="-0.74862851"/>
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                        id="a22"
                        x3="3.23011916"
                        y3="0.36693115"
                        z3="-1.90383541"/>
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                        id="a23"
                        x3="2.04126711"
                        y3="-1.42484536"
                        z3="-0.6539168"/>
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                        x3="3.58528412"
                        y3="-1.94469981"
                        z3="-1.35111737"/>
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                        y3="-0.42735746"
                        z3="-1.27182518"/>
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                        x3="5.36194893"
                        y3="0.33050956"
                        z3="0.32463117"/>
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                        x3="3.29936774"
                        y3="1.99611011"
                        z3="0.16072548"/>
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                        id="a28"
                        x3="1.063487"
                        y3="2.29335101"
                        z3="-0.12920121"/>
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                        x3="1.01696434"
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                        z3="-1.00897363"/>
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                        x3="4.67928979"
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                        z3="-0.78503034"/>
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                        id="a33"
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                        y3="1.82491476"
                        z3="-2.38018789"/>
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                        id="a34"
                        x3="0.89875449"
                        y3="-0.47893978"
                        z3="1.19894917"/>
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                        id="a35"
                        x3="3.26787653"
                        y3="-3.98026103"
                        z3="0.38717986"/>
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                        id="a36"
                        x3="3.27354867"
                        y3="-3.60123787"
                        z3="2.13437684"/>
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                        id="a37"
                        x3="1.85487588"
                        y3="-3.18093056"
                        z3="1.1251661"/>
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                        id="a38"
                        x3="7.56699825"
                        y3="1.07649581"
                        z3="-1.86364447"/>
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                        id="a39"
                        x3="7.45242549"
                        y3="1.82704134"
                        z3="-0.2481222"/>
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                        id="a40"
                        x3="7.41055468"
                        y3="2.85098797"
                        z3="-1.71337795"/>
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                        id="a41"
                        x3="0.27943213"
                        y3="0.8117411"
                        z3="3.26418709"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.87876494"
                        y3="1.36245241"
                        z3="2.66196785"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.41169125"
                        y3="2.35748299"
                        z3="2.36683027"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.89600882"
                        y3="-2.05777875"
                        z3="-1.43369246"/>
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                        id="a45"
                        x3="-3.08892702"
                        y3="1.56380303"
                        z3="0.9266341"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.35785386"
                        y3="-1.90140991"
                        z3="-1.90544859"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.54563506"
                        y3="1.74886537"
                        z3="0.47566313"/>
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                        id="a48"
                        x3="-7.5439178"
                        y3="0.7977537"
                        z3="-0.62167562"/>
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                        id="a49"
                        x3="-7.46858134"
                        y3="-0.66148494"
                        z3="-1.57338835"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H28N2O2/c1-4-6-16(7-5-2)19-12-13(3)21-17(20)14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,6,7,17,18,19,20,8,11,16,21,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s6;s7;s1s8;s9;s10;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050711</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H28N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.86939"
                        y3="0.62674"
                        z3="0.82109"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.65724"
                        y3="-1.34065"
                        z3="-0.42882"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.82117"
                        y3="1.09516"
                        z3="0.07566"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.99432"
                        y3="0.03317"
                        z3="-1.00336"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.52852"
                        y3="0.16249"
                        z3="-0.84158"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.1400"
                        y3="-1.31404"
                        z3="-0.55322"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.05599"
                        y3="0.39883"
                        z3="-0.73808"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.36055"
                        y3="1.22619"
                        z3="-0.0736"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.57426"
                        y3="-1.84678"
                        z3="0.83101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.54207"
                        y3="1.7426"
                        z3="-1.3319"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.60268"
                        y3="0.58168"
                        z3="1.11737"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96036"
                        y3="-3.22974"
                        z3="1.14065"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.07939"
                        y3="1.8858"
                        z3="-1.28801"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.79854"
                        y3="1.32416"
                        z3="2.43626"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.37871"
                        y3="-0.40488"
                        z3="0.01685"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.83147"
                        y3="-0.25975"
                        z3="-0.22518"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.48997"
                        y3="-1.2331"
                        z3="-1.02543"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5935"
                        y3="0.81462"
                        z3="0.31007"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.86414"
                        y3="-1.14249"
                        z3="-1.28643"/>
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                        id="a20"
                        x3="-4.96941"
                        y3="0.91532"
                        z3="0.05571"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.63038"
                        y3="-0.06311"
                        z3="-0.74863"/>
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                        id="a22"
                        x3="3.23012"
                        y3="0.36693"
                        z3="-1.90384"/>
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                        id="a23"
                        x3="2.04127"
                        y3="-1.42485"
                        z3="-0.65392"/>
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                        id="a24"
                        x3="3.58528"
                        y3="-1.9447"
                        z3="-1.35112"/>
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                        id="a25"
                        x3="5.56766"
                        y3="-0.42736"
                        z3="-1.27183"/>
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                        id="a26"
                        x3="5.36195"
                        y3="0.33051"
                        z3="0.32463"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.29937"
                        y3="1.99611"
                        z3="0.16073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.06349"
                        y3="2.29335"
                        z3="-0.1292"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.01696"
                        y3="0.73925"
                        z3="-1.00897"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.26875"
                        y3="-1.11374"
                        z3="1.60318"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.67929"
                        y3="-1.91423"
                        z3="0.88344"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.0896"
                        y3="2.59613"
                        z3="-0.78503"/>
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                        x3="5.18878"
                        y3="1.82492"
                        z3="-2.38019"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.89875"
                        y3="-0.47894"
                        z3="1.19895"/>
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                        id="a35"
                        x3="3.26788"
                        y3="-3.98026"
                        z3="0.38718"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.27355"
                        y3="-3.60124"
                        z3="2.13438"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.85488"
                        y3="-3.18093"
                        z3="1.12517"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.5670"
                        y3="1.0765"
                        z3="-1.86364"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.45242"
                        y3="1.82704"
                        z3="-0.24812"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.41056"
                        y3="2.85099"
                        z3="-1.71338"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.27943"
                        y3="0.81174"
                        z3="3.26419"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.87877"
                        y3="1.36245"
                        z3="2.66197"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.41169"
                        y3="2.35748"
                        z3="2.36683"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.89601"
                        y3="-2.05778"
                        z3="-1.43369"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.08893"
                        y3="1.5638"
                        z3="0.92663"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.35785"
                        y3="-1.90141"
                        z3="-1.90545"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.54563"
                        y3="1.74887"
                        z3="0.47566"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.54392"
                        y3="0.79775"
                        z3="-0.62168"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.46858"
                        y3="-0.66149"
                        z3="-1.57339"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C 17 H 28 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H28N2O2/c1-4-6-16(7-5-2)19-12-13(3)21-17(20)14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,6,7,17,18,19,20,8,11,16,21,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s6;s7;s1s8;s9;s10;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20161.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=000050711-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050711</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 14 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 2 2 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000357 0.000084 0.070496 0.024700</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">-2.037871e-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">1655.4841491347</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="-0.869385"
                                 y3="0.626735"
                                 z3="0.82109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.657239"
                                 y3="-1.340654"
                                 z3="-0.428823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.821172"
                                 y3="1.095163"
                                 z3="0.075655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.994325"
                                 y3="0.033165"
                                 z3="-1.003363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.528517"
                                 y3="0.162488"
                                 z3="-0.841575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.139996"
                                 y3="-1.314035"
                                 z3="-0.553222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.055988"
                                 y3="0.398828"
                                 z3="-0.738084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.360549"
                                 y3="1.226193"
                                 z3="-0.073595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.574262"
                                 y3="-1.846782"
                                 z3="0.831005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.542068"
                                 y3="1.742595"
                                 z3="-1.331904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.602678"
                                 y3="0.581682"
                                 z3="1.117368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.960357"
                                 y3="-3.229743"
                                 z3="1.140653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.079387"
                                 y3="1.885797"
                                 z3="-1.288012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.798544"
                                 y3="1.324163"
                                 z3="2.43626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.378708"
                                 y3="-0.404879"
                                 z3="0.016854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.831474"
                                 y3="-0.259747"
                                 z3="-0.225182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.489972"
                                 y3="-1.233102"
                                 z3="-1.025431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.593498"
                                 y3="0.814618"
                                 z3="0.310072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.864139"
                                 y3="-1.142487"
                                 z3="-1.286433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.969413"
                                 y3="0.915318"
                                 z3="0.055707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.630383"
                                 y3="-0.063114"
                                 z3="-0.748629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.230119"
                                 y3="0.366931"
                                 z3="-1.903835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.041267"
                                 y3="-1.424845"
                                 z3="-0.653917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.585284"
                                 y3="-1.9447"
                                 z3="-1.351117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.567659"
                                 y3="-0.427357"
                                 z3="-1.271825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.361949"
                                 y3="0.33051"
                                 z3="0.324631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.299368"
                                 y3="1.99611"
                                 z3="0.160725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.063487"
                                 y3="2.293351"
                                 z3="-0.129201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.016964"
                                 y3="0.739254"
                                 z3="-1.008974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.268748"
                                 y3="-1.113745"
                                 z3="1.60318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.67929"
                                 y3="-1.914233"
                                 z3="0.883438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.089604"
                                 y3="2.596128"
                                 z3="-0.78503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.188778"
                                 y3="1.824915"
                                 z3="-2.380188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.898754"
                                 y3="-0.47894"
                                 z3="1.198949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.267877"
                                 y3="-3.980261"
                                 z3="0.38718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.273549"
                                 y3="-3.601238"
                                 z3="2.134377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.854876"
                                 y3="-3.180931"
                                 z3="1.125166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.566998"
                                 y3="1.076496"
                                 z3="-1.863644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.452425"
                                 y3="1.827041"
                                 z3="-0.248122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.410555"
                                 y3="2.850988"
                                 z3="-1.713378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.279432"
                                 y3="0.811741"
                                 z3="3.264187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.878765"
                                 y3="1.362452"
                                 z3="2.661968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.411691"
                                 y3="2.357483"
                                 z3="2.36683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.896009"
                                 y3="-2.057779"
                                 z3="-1.433692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.088927"
                                 y3="1.563803"
                                 z3="0.926634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.357854"
                                 y3="-1.90141"
                                 z3="-1.905449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.545635"
                                 y3="1.748865"
                                 z3="0.475663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.543918"
                                 y3="0.797754"
                                 z3="-0.621676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.468581"
                                 y3="-0.661485"
                                 z3="-1.573388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28N2O2/c1-4-6-16(7-5-2)19-12-13(3)21-17(20)14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,6,7,17,18,19,20,8,11,16,21,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s6;s7;s1s8;s9;s10;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.526145 5.204814 7.323566 0.000000 1.403721 1.262862 4.460109 5.724324 5.013947 4.644377 6.528491 3.189374 5.222436 7.370748 2.471907 5.298138 8.859415 3.685585 0.000000 2.393810 2.436622 5.820540 4.245079 6.403726 6.072692 7.931510 4.450175 6.683387 8.680462 3.782042 6.650691 10.195986 4.771695 1.479924 0.000000 3.706226 2.896875 6.816432 3.726179 7.158258 6.647256 8.705125 5.521021 7.329827 9.514539 4.963347 7.091209 11.023059 6.075712 2.495946 1.421773 0.000000 2.777990 3.716555 6.425080 3.728459 7.243940 7.114519 8.722679 4.985898 7.663629 9.328226 4.279472 7.745950 10.844896 4.906154 2.545279 1.421773 2.446925 0.000000 4.850759 4.297996 8.119505 2.449485 8.505147 8.039478 10.054116 6.769665 8.728470 10.798838 6.215875 8.454000 12.321458 7.211712 3.793528 2.457074 1.401666 2.827298 0.000000 4.180828 4.890708 7.792686 2.449508 8.578268 8.432279 10.070031 6.338910 9.012473 10.634899 5.682133 9.013317 12.162277 6.253280 3.825911 2.455699 2.823706 1.402849 2.459062 0.000000 5.060337 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5.432800 2.150300 4.957065 6.551542 1.104214 4.553155 5.757909 7.011216 5.981404 8.205568 7.340985 8.369690 4.864543 4.334804 5.473053 5.682084 4.319794 2.945480 3.053175 3.821896 3.030616 4.662915 4.869624 6.049247 2.547856 5.970668 5.182856 4.796317 7.274540 6.304772 7.208335 1.795499 0.000000 2.650652 4.757573 3.556478 8.462253 4.982617 5.426822 5.919993 2.852336 5.480553 6.354486 2.179702 6.262292 7.618302 1.105543 4.044572 4.907804 6.294657 4.759435 7.309617 6.031369 7.216095 5.490393 5.107488 6.511805 6.897764 5.725753 3.651872 2.580527 3.792239 4.560193 6.217750 5.645710 6.755618 3.105877 7.227988 6.614425 5.856496 8.410485 7.529361 8.116387 1.792222 1.797081 0.000000 4.049427 2.556584 6.701144 4.620977 6.823102 6.145058 8.351829 5.545505 6.858409 9.254963 5.071043 6.503674 10.727606 6.329596 2.671772 2.167390 1.095245 3.431890 2.175541 3.918752 3.453231 6.605278 5.038388 6.482805 8.620798 8.774366 7.573564 6.025914 4.828575 6.936715 7.923058 9.265507 9.018589 4.880959 6.708577 7.292244 5.511818 10.930830 11.116991 11.419259 6.355127 7.160369 6.699208 0.000000 2.411556 4.023213 5.989412 4.617345 6.991481 7.019359 8.394528 4.572994 7.485942 8.923398 3.824773 7.721251 10.411674 4.177180 2.761930 2.172164 3.434250 1.093626 3.920848 2.171468 3.451429 7.026692 6.144025 7.876727 9.150651 8.561584 6.448552 4.346213 4.613545 6.931595 8.511392 8.419255 8.917603 4.488714 8.452018 8.283562 6.855152 11.025963 10.609875 10.902552 4.168404 5.265918 3.867612 4.327148 0.000000 5.828541 4.958896 8.933123 2.689680 9.184721 8.624789 10.728557 7.633776 9.342048 11.507216 7.129594 8.957446 13.015726 8.194876 4.665668 3.449775 2.170265 3.924066 1.096768 3.454124 2.189026 8.882491 7.519338 8.960406 11.042696 11.174475 9.716338 7.873036 6.958094 9.346077 10.417404 11.429460 11.195639 7.127822 9.164115 9.680430 7.927501 13.263539 13.444379 13.625507 8.115745 9.158753 8.347346 2.511511 5.017611 0.000000 4.821391 5.853173 8.401833 2.688838 9.305479 9.267154 10.755938 6.947679 9.809560 11.234077 6.290934 9.878292 12.748352 6.653790 4.713003 3.448532 3.920607 2.170501 3.453887 1.096903 2.188456 9.197044 8.301173 10.017646 11.458401 11.000451 8.854061 6.659040 6.803761 9.335908 10.868931 10.743161 11.108073 6.856851 10.512312 10.447628 8.915846 13.336626 13.018431 13.185956 6.525755 7.749255 6.279862 5.015645 2.504603 4.362277 0.000000 6.830828 7.213621 10.392777 1.016038 11.092824 10.890838 12.606757 8.931600 11.520320 13.139261 8.332946 11.387112 14.678859 8.900829 6.313783 4.845889 4.552128 4.058849 3.374560 2.664722 2.102101 10.858610 9.839551 11.485307 13.184728 12.948947 10.937324 8.750244 8.569838 11.203462 12.610593 12.761924 12.894533 8.730598 11.863479 11.998523 10.354647 15.164431 15.036265 15.134195 8.735269 9.994406 8.640349 5.515115 4.778184 3.703031 2.470202 0.000000 7.137396 6.940150 10.568073 1.016064 11.052178 10.677475 12.597096 9.152390 11.363556 13.233099 8.598305 11.078119 14.772050 9.400289 6.299307 4.845804 4.056641 4.554401 2.663987 3.374329 2.101725 10.753093 9.584642 11.130318 13.041829 13.008037 11.225804 9.144010 8.618881 11.206487 12.456972 12.997752 12.924467 8.816545 11.407438 11.738101 10.027794 15.138476 15.185042 15.288746 9.252256 10.459801 9.313333 4.783050 5.512113 2.470394 3.702178 1.743792 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H28N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.110057"
                                 y3="-0.562944"
                                 z3="1.018339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.017659"
                                 y3="1.25069"
                                 z3="-0.458178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.592715"
                                 y3="-0.921477"
                                 z3="0.272527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="7.276392"
                                 y3="-0.513417"
                                 z3="-0.762028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.239069"
                                 y3="-0.068256"
                                 z3="-0.759835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.773968"
                                 y3="1.409523"
                                 z3="-0.641232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.778084"
                                 y3="-0.209873"
                                 z3="-0.654424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.139911"
                                 y3="-1.14603"
                                 z3="0.163899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.19273"
                                 y3="2.124853"
                                 z3="0.663158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.330291"
                                 y3="-1.58712"
                                 z3="-1.093586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.360327"
                                 y3="-0.405595"
                                 z3="1.282898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.50788"
                                 y3="3.500518"
                                 z3="0.817657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.873482"
                                 y3="-1.642939"
                                 z3="-1.058495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.609569"
                                 y3="-0.975011"
                                 z3="2.676728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.682737"
                                 y3="0.337708"
                                 z3="0.106584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.127873"
                                 y3="0.088578"
                                 z3="-0.092637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.846299"
                                 y3="0.92408"
                                 z3="-0.991101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.825016"
                                 y3="-0.953331"
                                 z3="0.578077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.216107"
                                 y3="0.730895"
                                 z3="-1.216879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.195954"
                                 y3="-1.15582"
                                 z3="0.360107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.917165"
                                 y3="-0.315899"
                                 z3="-0.542973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.941428"
                                 y3="-0.412707"
                                 z3="-1.785504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.66988"
                                 y3="1.449584"
                                 z3="-0.736141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.17626"
                                 y3="1.963646"
                                 z3="-1.515169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.238734"
                                 y3="0.57295"
                                 z3="-1.290238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.090666"
                                 y3="0.000057"
                                 z3="0.387624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.119923"
                                 y3="-1.779525"
                                 z3="0.455338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.90063"
                                 y3="-2.226402"
                                 z3="0.239432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.760934"
                                 y3="-0.792275"
                                 z3="-0.816574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.935291"
                                 y3="1.473535"
                                 z3="1.521322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.292947"
                                 y3="2.256152"
                                 z3="0.689024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.930375"
                                 y3="-2.392383"
                                 z3="-0.442485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.971359"
                                 y3="-1.811714"
                                 z3="-2.118873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.599242"
                                 y3="0.671326"
                                 z3="1.233943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.766563"
                                 y3="4.171494"
                                 z3="-0.024033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.810534"
                                 y3="4.003256"
                                 z3="1.755335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.406575"
                                 y3="3.39206"
                                 z3="0.826284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.310599"
                                 y3="-0.883094"
                                 z3="-1.733514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.253325"
                                 y3="-1.441665"
                                 z3="-0.039089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.252186"
                                 y3="-2.632987"
                                 z3="-1.372486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.071858"
                                 y3="-0.396042"
                                 z3="3.446909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.692513"
                                 y3="-0.929308"
                                 z3="2.887515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.278657"
                                 y3="-2.0282"
                                 z3="2.736027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.302127"
                                 y3="1.724627"
                                 z3="-1.503508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.274309"
                                 y3="-1.596457"
                                 z3="1.270268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.756528"
                                 y3="1.383958"
                                 z3="-1.912834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.721813"
                                 y3="-1.96284"
                                 z3="0.884879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.779792"
                                 y3="-1.255201"
                                 z3="-0.283824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.793399"
                                 y3="0.082753"
                                 z3="-1.402083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28N2O2/c1-4-6-16(7-5-2)19-12-13(3)21-17(20)14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,6,7,17,18,19,20,8,11,16,21,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s6;s7;s1s8;s9;s10;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6224363 0.1028581 0.0984942</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= 16653 NPrTT= 83146 LenC2= 13613 LenP2D= 41625.</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= 266 RedAO= T EigKep= 5.98D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 248 249 249 249 249 MxSgAt= 49 MxSgA2= 49.</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">-922.850032230439</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.024385684770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174353454331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.146435905440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122050220670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.053635097629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.092800807811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.244932561411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.191297463781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.342437691357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097505129947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.352053067500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009615376143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.352929445064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000876377564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353072871516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143426452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353082371563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009500047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353193613545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111241982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353196358739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002745193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353194255117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002103622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353198035298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003780181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353198213521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353198220412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353198220643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353198220726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353198220771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-923.353198221</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">9.185503879014e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.461590394378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.964202659121e+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">IVT=      234556 IEndB=      234556 NGot=   402653184 MDV=   402506291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506291 LenY=   402435094</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">Fock matrices will be formed incrementally for  20 cycles.</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652424 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.07D+02 1.95D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.91D+02 2.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.28D-01 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.42D-04 2.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.41D-08 1.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.76D-12 1.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.40D-15 2.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 665 with 150 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 221.28 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">319.228 -8.682 180.901 -15.348 -20.542 163.714</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">505.253 -43.416 319.601 -34.923 -70.501 288.600</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">PT6197.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T14:05:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.78322 -18.73745 -14.02106 -13.96896 -10.00828 -9.96184 -9.94002 -9.91351 -9.91076 -9.90745 -9.90670 -9.90641 -9.90488 -9.90462 -9.88948 -9.88100 -9.87914 -9.87606 -9.86853 -9.86725 -9.86240 -0.98229 -0.90560 -0.85262 -0.81237 -0.76778 -0.71719 -0.69592 -0.68737 -0.67805 -0.67085 -0.64179 -0.59918 -0.59235 -0.58031 -0.56121 -0.53775 -0.52863 -0.51760 -0.48934 -0.48304 -0.47979 -0.47830 -0.45763 -0.42831 -0.41922 -0.40172 -0.39581 -0.39239 -0.38884 -0.38072 -0.37702 -0.37604 -0.37417 -0.36588 -0.35584 -0.35125 -0.34230 -0.33812 -0.33232 -0.33130 -0.32873 -0.31328 -0.31069 -0.30721 -0.30274 -0.29812 -0.28936 -0.28722 -0.27903 -0.27318 -0.26921 -0.26271 -0.25998 -0.25418 -0.23812 -0.22688 -0.20982 -0.18280 -0.15778</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.06264 -0.03620 0.02458 0.04918 0.05910 0.08242 0.08589 0.09258 0.09656 0.10413 0.10520 0.11339 0.11490 0.11881 0.12520 0.13102 0.13321 0.13996 0.14844 0.15293 0.15452 0.15754 0.16191 0.16376 0.16727 0.17231 0.17503 0.17663 0.18016 0.18395 0.18855 0.19100 0.19264 0.20067 0.20239 0.21123 0.21510 0.21789 0.22173 0.22660 0.23070 0.23391 0.23778 0.25122 0.25249 0.25544 0.26560 0.26967 0.27527 0.27936 0.28208 0.28349 0.29019 0.30220 0.30540 0.30781 0.31181 0.31690 0.32428 0.32875 0.33243 0.33540 0.34191 0.34761 0.35542 0.35654 0.35903 0.36380 0.37406 0.37462 0.38321 0.39141 0.39310 0.40180 0.40423 0.40819 0.41585 0.42134 0.43026 0.43449 0.43827 0.44321 0.44697 0.45813 0.46923 0.47494 0.48057 0.48739 0.49627 0.50025 0.50661 0.51103 0.52563 0.53728 0.54150 0.55227 0.56907 0.60102 0.62564 0.62929 0.64420 0.65226 0.66024 0.66302 0.68133 0.69456 0.72059 0.74016 0.74481 0.78487 0.80258 0.81528 0.84071 0.84304 0.87127 0.87589 0.88027 0.89747 0.90878 0.92298 0.93178 0.94764 0.95847 0.96178 0.97291 0.98348 0.98889 0.99965 1.01374 1.01771 1.04352 1.05497 1.06058 1.07075 1.08184 1.08542 1.09046 1.09876 1.10826 1.11616 1.12294 1.13921 1.15134 1.16509 1.17249 1.18169 1.20033 1.20605 1.22426 1.22692 1.24635 1.27105 1.28808 1.29868 1.31749 1.35301 1.37088 1.40196 1.41265 1.46024 1.47520 1.48094 1.55007 1.73060 1.80896 22.28107 22.49077 22.49577 22.50775 22.57511 22.57699 22.58685 22.60116 22.64344 22.65461 22.66382 22.67590 22.68653 22.69219 22.71108 22.71767 22.78161 31.48035 31.54024 41.55069 41.58916</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.308443 -0.282023 -0.379550 -0.685184 0.000480 -0.414400 -0.451031 -0.446475 -0.370689 -0.356314 0.078810 -0.705248 -0.695038 -0.725464 0.182602 0.218876 -0.336715 -0.330157 -0.407407 -0.401091 0.499759 0.186081 0.245460 0.186108 0.187930 0.220906 0.258111 0.208985 0.244558 0.214862 0.204937 0.180514 0.199175 0.241338 0.205029 0.207278 0.223430 0.210727 0.212214 0.215541 0.227184 0.234179 0.209277 0.265301 0.266065 0.220377 0.218787 0.309983 0.310367</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 N N C 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">-0.308443 -0.282023 -0.121439 -0.064835 0.186561 0.017168 -0.042195 0.007067 0.049111 0.023374 0.320149 -0.069510 -0.056556 -0.054824 0.182602 0.218876 -0.071414 -0.064091 -0.187031 -0.182305 0.499759</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">1.41070435e+00 -1.04415555e+00 -2.00206354e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.19228447e+02 -8.68199124e+00 1.80900563e+02 -1.53477227e+01 -2.05415655e+01 1.63713962e+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">-17.8708 -4.5654 -0.0001 0.0008 0.0010 3.9358 9.6429 22.4594 26.7528</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">-7.3666 22.4286 26.6568 41.4582 49.2878 56.7776 72.4553 85.2407 95.3606 103.6366 108.9335 117.9481 151.2940 197.5595 211.0853 228.5037 236.4671 238.1950 248.2867 256.6657 259.2950 286.6117 298.4113 321.6146 362.0233 373.4956 384.1281 408.6807 410.3068 416.3028 419.7925 425.8817 479.9717 504.1827 507.9958 576.6067 611.9363 634.2400 651.3038 677.3442 730.5536 746.9928 754.8906 773.8370 787.9721 813.7927 824.0124 831.4813 842.9757 849.8501 854.8889 889.8967 902.6826 903.7889 940.0443 973.4875 983.3207 996.8602 1001.9423 1017.3624 1023.5421 1040.0125 1051.9378 1057.3711 1061.1216 1073.4690 1102.2135 1113.3582 1129.0907 1131.8424 1151.7728 1173.2597 1177.8168 1187.4036 1228.5066 1236.8581 1250.8357 1256.1943 1266.8101 1283.2181 1288.9362 1297.8181 1302.3397 1307.6344 1321.8915 1324.7760 1338.4910 1346.1880 1351.4549 1364.4735 1373.8417 1383.3204 1389.6053 1391.4272 1392.2267 1445.4170 1446.9303 1455.7529 1459.6893 1469.5835 1470.5833 1473.7025 1475.8054 1476.4109 1477.5653 1479.9038 1486.1178 1492.8637 1515.5674 1568.3146 1600.4782 1631.2814 1646.0879 2827.5255 2955.8293 2956.1605 2963.5218 2967.1247 2971.6231 2973.2725 2976.4576 2986.9702 3000.3075 3008.1964 3017.5870 3030.7865 3039.0774 3049.7111 3062.9304 3066.7406 3069.5762 3072.2385 3088.2470 3097.7317 3123.0703 3125.9341 3158.8910 3173.6972 3507.1955 3561.5214 3701.4355</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">3.8633 4.9655 4.1383 3.5475 3.5982 1.7234 3.3283 3.2170 3.5186 3.1386 3.4339 4.0528 2.0527 2.2965 1.2267 2.8313 1.1713 2.0114 1.7522 2.2601 3.3071 4.2287 3.2100 3.5560 4.3414 2.9991 2.1080 1.2008 1.1776 2.2557 2.2786 3.2979 1.7546 3.3391 2.7986 3.1553 5.6156 6.8958 3.1853 4.0178 1.1801 1.1216 4.5088 4.7199 2.3583 3.5168 1.2681 5.0833 1.8527 1.5366 1.3775 1.6970 1.7608 1.9004 1.5765 1.3614 1.3500 3.3046 2.1375 1.4832 1.8124 2.3618 2.0352 3.2402 2.0903 1.9449 2.0814 2.0797 1.2139 2.4909 2.2222 2.3138 1.2955 1.9616 1.4006 1.2784 2.3135 1.2584 1.2809 1.1462 1.1478 1.3212 1.3520 1.3055 1.4335 3.0210 1.3376 1.4172 1.4938 1.2950 1.4279 1.3189 1.2277 1.2141 4.8587 1.2024 4.1250 1.0939 1.1062 1.0555 1.0699 1.0549 1.0601 1.0556 1.0429 1.0578 1.0708 1.0861 3.2284 7.4984 9.5926 3.4280 1.4001 1.0810 1.0577 1.0596 1.0556 1.0408 1.0596 1.0379 1.0595 1.0358 1.0984 1.0971 1.1019 1.1021 1.1025 1.0886 1.0998 1.1004 1.1005 1.0995 1.0985 1.0997 1.0893 1.0894 1.0952 1.0947 1.0751 1.0450 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0001 0.0015 0.0017 0.0036 0.0052 0.0033 0.0103 0.0138 0.0189 0.0199 0.0240 0.0332 0.0277 0.0528 0.0322 0.0871 0.0386 0.0672 0.0636 0.0877 0.1310 0.2047 0.1684 0.2167 0.3352 0.2465 0.1833 0.1182 0.1168 0.2303 0.2366 0.3524 0.2382 0.5001 0.4255 0.6181 1.2390 1.6344 0.7961 1.0861 0.3711 0.3687 1.5138 1.6653 0.8627 1.3722 0.5073 2.0706 0.7757 0.6539 0.5932 0.7918 0.8453 0.9146 0.8208 0.7601 0.7691 1.9348 1.2643 0.9045 1.1187 1.5051 1.3269 2.1344 1.3867 1.3205 1.4898 1.5189 0.9118 1.8801 1.7369 1.8766 1.0588 1.6295 1.2454 1.1523 2.1326 1.1700 1.2112 1.1120 1.1235 1.3112 1.3511 1.3152 1.4759 3.1238 1.4120 1.5132 1.6075 1.4205 1.5879 1.4870 1.3967 1.3849 5.5486 1.4801 5.0882 1.3659 1.3887 1.3431 1.3632 1.3498 1.3604 1.3557 1.3415 1.3649 1.3934 1.4262 4.3690 10.8664 14.4772 5.3746 2.2351 5.0920 5.4448 5.4555 5.4622 5.3986 5.5129 5.4059 5.5303 5.4448 5.8258 5.8494 5.9117 5.9644 5.9993 5.9656 6.0788 6.0977 6.1094 6.1143 6.1725 6.2173 6.2600 6.2716 6.4389 6.4966 7.7915 7.8097 8.9114</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.1959 1.7713 0.4629 0.3673 1.2161 0.0479 0.3542 0.4281 0.4778 1.8120 0.3228 0.8707 0.7762 1.0085 2.2940 0.7804 0.1446 0.6920 0.4548 6.7699 6.3973 6.0885 0.2621 3.5076 5.5458 5.1204 8.1084 229.8510 81.8843 0.7233 7.2311 11.6721 49.4266 5.4071 1.0354 7.1390 7.3403 1.7659 11.3937 26.6467 7.7484 10.1164 12.9915 8.0921 12.6248 10.0366 0.4228 9.9253 69.6638 1.7678 2.0846 5.1194 8.1876 5.3989 6.7530 0.1494 0.1217 40.9897 3.4619 15.6879 0.8907 300.3206 1.4930 149.2895 0.1462 7.3585 43.7189 11.7383 15.8977 21.3934 8.3372 101.4674 149.7096 3.3430 2.9570 1.0030 290.7357 1.8970 8.1192 3.2582 0.9946 4.3574 29.4889 1.4853 2.7760 125.9827 50.9941 3.1287 1.3336 8.6708 2.0365 23.6130 10.0985 10.9340 12.4902 15.6034 8.9061 0.2944 13.3086 6.2403 10.1599 18.6844 4.8507 0.2637 13.3503 3.3401 12.8709 15.4087 89.3389 64.5513 332.3158 125.8277 336.8272 88.3025 38.8679 35.6998 23.0300 46.5161 25.8660 26.2804 64.2321 22.6069 6.2870 1.6736 22.5276 28.5877 41.4997 8.2877 65.0679 78.7202 78.8103 51.4524 37.3374 23.1844 15.6878 25.3070 9.0424 4.0078 1.3420 116.4716 22.8154</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">8 8 7 7 6 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 1 1 1 1</array>
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                        y3="1.885797"
                        z3="-1.288012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.798544"
                        y3="1.324163"
                        z3="2.43626"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.378708"
                        y3="-0.404879"
                        z3="0.016854"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.831474"
                        y3="-0.259747"
                        z3="-0.225182"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.489972"
                        y3="-1.233102"
                        z3="-1.025431"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.593498"
                        y3="0.814618"
                        z3="0.310072"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.864139"
                        y3="-1.142487"
                        z3="-1.286433"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.969413"
                        y3="0.915318"
                        z3="0.055707"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.630383"
                        y3="-0.063114"
                        z3="-0.748629"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.230119"
                        y3="0.366931"
                        z3="-1.903835"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.041267"
                        y3="-1.424845"
                        z3="-0.653917"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.585284"
                        y3="-1.9447"
                        z3="-1.351117"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.567659"
                        y3="-0.427357"
                        z3="-1.271825"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.361949"
                        y3="0.33051"
                        z3="0.324631"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.299368"
                        y3="1.99611"
                        z3="0.160725"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.063487"
                        y3="2.293351"
                        z3="-0.129201"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.016964"
                        y3="0.739254"
                        z3="-1.008974"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.268748"
                        y3="-1.113745"
                        z3="1.60318"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.67929"
                        y3="-1.914233"
                        z3="0.883438"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.089604"
                        y3="2.596128"
                        z3="-0.78503"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.188778"
                        y3="1.824915"
                        z3="-2.380188"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.898754"
                        y3="-0.47894"
                        z3="1.198949"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.267877"
                        y3="-3.980261"
                        z3="0.38718"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.273549"
                        y3="-3.601238"
                        z3="2.134377"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.854876"
                        y3="-3.180931"
                        z3="1.125166"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.566998"
                        y3="1.076496"
                        z3="-1.863644"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.452425"
                        y3="1.827041"
                        z3="-0.248122"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.410555"
                        y3="2.850988"
                        z3="-1.713378"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.279432"
                        y3="0.811741"
                        z3="3.264187"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.878765"
                        y3="1.362452"
                        z3="2.661968"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.411691"
                        y3="2.357483"
                        z3="2.36683"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.896009"
                        y3="-2.057779"
                        z3="-1.433692"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.088927"
                        y3="1.563803"
                        z3="0.926634"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.357854"
                        y3="-1.90141"
                        z3="-1.905449"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.545635"
                        y3="1.748865"
                        z3="0.475663"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.543918"
                        y3="0.797754"
                        z3="-0.621676"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.468581"
                        y3="-0.661485"
                        z3="-1.573388"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H28N2O2/c1-4-6-16(7-5-2)19-12-13(3)21-17(20)14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,6,7,17,18,19,20,8,11,16,21,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s6;s7;s1s8;s9;s10;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
