<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000167612</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.7245"
                        y3="1.7333"
                        z3="-0.5228"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.4851"
                        y3="-0.0705"
                        z3="0.0953"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2042"
                        y3="-0.5267"
                        z3="-0.5760"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.5013"
                        y3="-0.6906"
                        z3="0.4915"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.0177"
                        y3="-0.2853"
                        z3="0.4371"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.9864"
                        y3="-1.2367"
                        z3="-0.7442"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.2974"
                        y3="0.0163"
                        z3="1.3794"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.6389"
                        y3="1.2235"
                        z3="-0.6909"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.2007"
                        y3="-0.3730"
                        z3="-0.8385"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.4452"
                        y3="-1.0177"
                        z3="-1.0806"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.1406"
                        y3="-1.2726"
                        z3="2.1563"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1391"
                        y3="2.3788"
                        z3="0.1486"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.0646"
                        y3="0.5561"
                        z3="-0.4375"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4933"
                        y3="0.2293"
                        z3="-0.1946"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2770"
                        y3="1.1354"
                        z3="0.4893"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9907"
                        y3="-0.9707"
                        z3="-0.6594"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6182"
                        y3="0.8280"
                        z3="0.7184"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.3317"
                        y3="-1.2780"
                        z3="-0.4301"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.1456"
                        y3="-0.3788"
                        z3="0.2587"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.9134"
                        y3="-1.2505"
                        z3="0.9424"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.6695"
                        y3="0.4818"
                        z3="1.1345"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.4449"
                        y3="-1.2415"
                        z3="-1.6946"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.7907"
                        y3="-2.1877"
                        z3="-0.2431"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8801"
                        y3="0.8094"
                        z3="2.0061"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.3373"
                        y3="0.2728"
                        z3="1.1636"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.7044"
                        y3="1.4046"
                        z3="-0.8595"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1585"
                        y3="1.1481"
                        z3="-1.6688"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.2937"
                        y3="0.5095"
                        z3="-1.4731"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4570"
                        y3="-1.2517"
                        z3="-1.4352"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.6376"
                        y3="-0.1463"
                        z3="-1.7101"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.1103"
                        y3="-1.0020"
                        z3="-0.2150"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.7805"
                        y3="-1.8745"
                        z3="-1.6797"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.1263"
                        y3="-1.4648"
                        z3="2.5124"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.5271"
                        y3="-2.1573"
                        z3="1.6468"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.7445"
                        y3="-1.1857"
                        z3="3.0691"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.0765"
                        y3="2.3316"
                        z3="0.3940"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.7195"
                        y3="2.5619"
                        z3="1.0554"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.2525"
                        y3="3.2952"
                        z3="-0.4454"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.5376"
                        y3="-1.4733"
                        z3="-0.4274"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.8797"
                        y3="2.0763"
                        z3="0.8582"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.3998"
                        y3="-1.6811"
                        z3="-1.2280"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.2419"
                        y3="1.5364"
                        z3="1.2577"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.7331"
                        y3="-2.2185"
                        z3="-0.7994"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.0925"
                        y3="-0.0381"
                        z3="0.9890"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.8845"
                        y3="-1.5644"
                        z3="0.1566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
               </bondArray>
               <formula concise="C 15 H 26 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.1799999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26N3O/c1-4-18(5-2,6-3)12-11-17-15(19)13-7-9-14(16)10-8-13/h7-10,17H,4-6,11-12,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,15,16,17,18,9,5,14,19,13,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.4,19.1/rA:45O1N4NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s8;s1s3;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;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-13703.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=000167612.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000167612</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">13 5 6 7 8 9 13 39 19 44 45 9 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 33 34 35 36 37 38 14 15 16 17 40 18 41 19 42 19 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2283 1.5219 1.5219 1.5219 1.5219 1.4375 1.3899 1.0145 1.4104 1.0113 1.0112 1.5173 1.0944 1.0936 1.513 1.0938 1.0926 1.5131 1.0936 1.0926 1.513 1.0939 1.0921 1.091 1.0926 1.0921 1.0917 1.0979 1.092 1.0916 1.0979 1.0916 1.0921 1.0979 1.4856 1.3795 1.3797 1.3949 1.0859 1.3947 1.085 1.3949 1.087 1.3948 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">5 5 5 6 6 7 9 9 13 19 19 44 2 2 2 9 9 20 2 2 2 10 10 22 2 2 2 11 11 24 2 2 2 12 12 26 3 3 3 5 5 28 6 6 6 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 1 1 3 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 2 2 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 7 8 7 8 8 13 39 39 44 45 45 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 14 14 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">109.4711 109.4613 109.4788 109.4702 109.4686 109.4772 122.6769 116.5957 120.5867 120.0302 120.0405 119.9284 109.7859 108.6657 110.5607 106.6097 113.9035 107.0872 109.2278 108.6376 110.7927 106.5443 113.6186 107.818 109.2278 108.7365 110.777 106.4986 113.5798 107.8256 109.2209 108.5922 111.0635 106.3122 113.8424 107.5711 112.266 106.0238 104.0634 113.351 112.2893 108.2326 114.4263 114.405 107.6268 109.7688 104.735 104.9403 114.4316 114.4578 107.6051 109.78 104.6969 104.9179 114.4107 114.4039 107.6387 109.7504 104.9666 104.7374 124.6315 119.2396 116.119 118.8769 118.8795 122.2435 118.876 121.9847 119.1385 118.874 123.3475 117.7452 120.0031 119.3097 120.6871 120.0127 119.3226 120.6632 120.0176 119.9917 119.9906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 13 13 13 39 39 39 9 9 39 39 44 44 45 45 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 3 3 13 13 16 16 13 13 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">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 13 13 13 13 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 5 28 29 5 28 29 1 14 1 14 17 18 17 18 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 16 15 16 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 4 18 4 18 4 17 4 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">60.0053 -56.2375 -173.4925 179.998 63.7551 -53.4998 -59.9961 -176.2389 66.5061 179.9928 -64.1644 54.0969 60.0056 175.8484 -65.8904 -59.9995 55.8432 174.1045 -59.9967 55.8461 174.1681 59.9965 175.8393 -65.8386 179.9964 -64.1608 54.1612 -59.9992 -175.5372 66.3719 179.9979 64.4599 -53.631 59.997 -55.541 -173.6319 -89.9955 34.282 148.3314 85.7103 -150.0122 -35.9627 -0.0106 -178.8482 -175.5498 5.6126 -0.2099 179.8588 -179.8625 0.2062 177.8445 57.7351 -65.3084 -64.6234 175.2673 52.2237 53.255 -66.8543 170.1021 64.3879 -63.491 -179.6727 -52.7856 179.3356 63.1539 -171.3592 60.7619 -55.4198 64.7392 -63.2097 -179.3797 -52.5257 179.5254 63.3553 -171.0563 60.9947 -55.1753 63.2267 -64.6103 179.4523 -179.7825 52.3804 -63.557 -61.5382 170.6248 54.6873 28.1546 -151.9164 -152.9415 26.9875 179.9437 0.2789 0.0172 -179.6477 -179.9354 2.2139 -0.0088 -177.8596 -0.014 -179.9235 179.6605 -0.249 -0.0027 -179.5647 177.9687 -1.5933 -179.9283 0.003 -0.0201 179.9112 179.9368 0.0055 -0.5071 179.5616</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">250</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69112 LenC2= 11770 LenP2D= 37034.</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= 242 RedAO= T EigKep= 5.38D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 250</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="129">0.00031 0.00303 0.00412 0.00431 0.00515 0.00604 0.00608 0.00675 0.00712 0.00974 0.01085 0.01550 0.01554 0.01781 0.01890 0.01977 0.02137 0.02156 0.02159 0.02174 0.02199 0.02256 0.02312 0.03441 0.03547 0.03712 0.04119 0.04681 0.04775 0.04799 0.04848 0.05018 0.05057 0.05104 0.05192 0.05292 0.05401 0.05504 0.05974 0.05998 0.06089 0.06313 0.07311 0.08725 0.08809 0.08839 0.09192 0.09327 0.12240 0.12542 0.12552 0.12672 0.12982 0.15139 0.15562 0.15706 0.15773 0.15939 0.15974 0.15998 0.16000 0.16001 0.16002 0.16017 0.16025 0.16050 0.16095 0.16123 0.16165 0.16526 0.18168 0.21464 0.22007 0.22703 0.23163 0.23762 0.23774 0.24715 0.24992 0.25072 0.25443 0.25967 0.26879 0.29347 0.29687 0.30416 0.30939 0.31261 0.31393 0.31813 0.33351 0.33909 0.33921 0.34024 0.34182 0.34372 0.34401 0.34443 0.34462 0.34484 0.34530 0.34550 0.34558 0.34600 0.34648 0.34660 0.34681 0.34819 0.35061 0.35139 0.35183 0.35309 0.35429 0.36049 0.37254 0.40648 0.42435 0.43452 0.43927 0.44673 0.45267 0.45738 0.45768 0.46068 0.46374 0.46756 0.49011 0.50242 0.84524</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.99166802D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00050291 0.00000015</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000009 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="240">2.42356 2.92296 2.92932 2.93529 2.94782 2.76833 2.65079 1.92519 2.61323 1.92205 1.92189 2.93412 2.08219 2.08029 2.89789 2.08452 2.08436 2.89802 2.08193 2.08386 2.89748 2.08386 2.08489 2.08772 2.08467 2.08278 2.08355 2.08710 2.08342 2.08407 2.08707 2.08672 2.08491 2.08858 2.79453 2.69255 2.69360 2.64225 2.06868 2.64747 2.07426 2.70363 2.07121 2.70391 2.07113 1.89670 1.89246 1.94387 1.94214 1.90217 1.88697 2.08293 2.08260 2.11195 2.11151 2.11589 2.05572 2.02455 1.86341 1.86688 1.91876 1.87958 1.90809 2.02120 1.84717 1.85121 1.92234 1.93147 1.88373 2.02015 1.84258 1.85241 1.92591 1.93254 1.88324 2.01617 1.84006 1.85030 1.93578 1.93146 1.88272 1.89611 1.89334 1.89366 1.92152 1.95453 1.90354 1.97405 1.97289 1.87916 1.90138 1.86406 1.86585 1.97435 1.97648 1.87563 1.90298 1.86225 1.86521 1.97432 1.97038 1.86908 1.91232 1.87205 1.85882 2.06159 2.15119 2.07038 2.05278 2.17209 2.05829 2.12008 2.05860 2.10450 2.11665 2.12167 2.04479 2.10142 2.09477 2.08699 2.10229 2.09401 2.08687 2.10851 2.10703 2.06764 1.12038 -1.02459 -3.06580 -3.04942 1.08879 -0.95241 -0.97526 -3.12023 1.12176 3.04497 -1.10324 0.89516 0.96240 3.09738 -1.18740 -1.11688 1.01810 3.01650 -1.12303 1.01241 3.00874 0.96207 3.09751 -1.18935 3.05041 -1.09733 0.89900 -0.92076 -3.06442 1.22505 -3.01316 1.12637 -0.86735 1.15668 -0.98697 -2.98069 -1.32491 0.76376 2.82950 1.93015 -2.26437 -0.19863 0.10099 -3.04760 3.12716 -0.02144 -0.00686 3.13206 -3.13517 0.00375 2.96993 0.89894 -1.22199 -1.19760 3.01459 0.89367 0.87980 -1.19120 2.97106 1.09648 -1.07465 -3.13145 -0.99814 3.11391 1.05712 -3.07965 1.03240 -1.02439 1.09398 -1.08248 -3.13829 -0.99661 3.11011 1.05430 -3.08047 1.02625 -1.02955 1.05903 -1.12513 3.11776 -3.13211 0.96692 -1.07338 -1.04320 3.05583 1.01553 0.05861 -3.07417 -3.07560 0.07481 -3.13889 -0.00093 -0.00553 3.13243 3.13748 0.01037 0.00473 -3.12238 0.00233 3.14128 -3.13555 0.00340 -0.00075 -3.13592 3.12698 -0.00820 3.14076 0.00178 0.00180 -3.13718 -3.14154 -0.00256 -0.00634 3.13264</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">0.000020 0.000004 0.002885 0.000503</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">-1.135695e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">13 5 6 7 8 9 13 39 19 44 45 9 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 33 34 35 36 37 38 14 15 16 17 40 18 41 19 42 19 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2825 1.5468 1.5501 1.5533 1.5599 1.4649 1.4027 1.0188 1.3829 1.0171 1.017 1.5527 1.1018 1.1008 1.5335 1.1031 1.103 1.5336 1.1017 1.1027 1.5333 1.1027 1.1033 1.1048 1.1032 1.1022 1.1026 1.1044 1.1025 1.1028 1.1044 1.1042 1.1033 1.1052 1.4788 1.4248 1.4254 1.3982 1.0947 1.401 1.0977 1.4307 1.096 1.4308 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">5 5 5 6 6 7 9 9 13 19 19 44 2 2 2 9 9 20 2 2 2 10 10 22 2 2 2 11 11 24 2 2 2 12 12 26 3 3 3 5 5 28 6 6 6 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 1 1 3 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 2 2 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 7 8 7 8 8 13 39 39 44 45 45 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 14 14 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">108.6731 108.4298 111.3756 111.2765 108.9866 108.1154 119.3432 119.324 121.0056 120.9805 121.2314 117.7839 115.9984 106.7658 106.9643 109.9367 107.6918 109.3253 115.806 105.8351 106.0663 110.142 110.6651 107.93 115.746 105.5721 106.1353 110.3463 110.7263 107.9018 115.5179 105.4277 106.0147 110.9121 110.6648 107.8722 108.6389 108.4801 108.4987 110.0948 111.9861 109.0647 113.1047 113.0381 107.6678 108.9413 106.8026 106.9053 113.1221 113.2437 107.4655 109.0328 106.6988 106.8688 113.1204 112.8943 107.0903 109.5679 107.2607 106.5028 118.1206 123.2539 118.6242 117.6156 124.4514 117.9311 121.4717 117.9492 120.5787 121.275 121.5625 117.1576 120.4024 120.0217 119.5758 120.4521 119.9778 119.5691 120.809 120.724 118.4668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 13 13 13 39 39 39 9 9 39 39 44 44 45 45 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 3 3 13 13 16 16 13 13 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">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 13 13 13 13 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 5 28 29 5 28 29 1 14 1 14 17 18 17 18 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 16 15 16 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 4 18 4 18 4 17 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">64.1928 -58.7049 -175.6572 -174.7189 62.3833 -54.5689 -55.878 -178.7757 64.272 174.4637 -63.2107 51.2891 55.1413 177.4669 -68.0332 -63.9928 58.3328 172.8327 -64.345 58.007 172.3883 55.1223 177.4743 -68.1445 174.7754 -62.8726 51.5086 -52.7557 -175.578 70.1902 -172.6413 64.5364 -49.6954 66.273 -56.5493 -170.7811 -75.9115 43.7603 162.1182 110.5894 -129.7387 -11.3809 5.7863 -174.6149 179.1731 -1.2282 -0.3932 179.4537 -179.6317 0.2151 170.1647 51.5053 -70.0146 -68.6174 172.7233 51.2033 50.4086 -68.2508 170.2293 62.8237 -61.5731 -179.4186 -57.1892 178.414 60.5685 -176.4508 59.1524 -58.6931 62.6805 -62.0218 -179.8106 -57.1018 178.196 60.4072 -176.4979 58.7998 -58.989 60.6777 -64.4652 178.6346 -179.4568 55.4002 -61.4999 -59.7711 175.0859 58.1858 3.3581 -176.1367 -176.2188 4.2864 -179.8454 -0.0532 -0.3169 179.4752 179.7644 0.5943 0.271 -178.899 0.1333 179.9818 -179.6535 0.1951 -0.0427 -179.6751 179.1625 -0.4699 179.9523 0.1021 0.1031 -179.7472 -179.9971 -0.1467 -0.3631</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.7245"
                                 y3="1.7333"
                                 z3="-0.5228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.4851"
                                 y3="-0.0705"
                                 z3="0.0953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.2042"
                                 y3="-0.5267"
                                 z3="-0.5760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.5013"
                                 y3="-0.6906"
                                 z3="0.4915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.0177"
                                 y3="-0.2853"
                                 z3="0.4371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.9864"
                                 y3="-1.2367"
                                 z3="-0.7442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.2974"
                                 y3="0.0163"
                                 z3="1.3794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.6389"
                                 y3="1.2235"
                                 z3="-0.6909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2007"
                                 y3="-0.3730"
                                 z3="-0.8385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.4452"
                                 y3="-1.0177"
                                 z3="-1.0806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.1406"
                                 y3="-1.2726"
                                 z3="2.1563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1391"
                                 y3="2.3788"
                                 z3="0.1486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.0646"
                                 y3="0.5561"
                                 z3="-0.4375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.4933"
                                 y3="0.2293"
                                 z3="-0.1946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.2770"
                                 y3="1.1354"
                                 z3="0.4893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9907"
                                 y3="-0.9707"
                                 z3="-0.6594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.6182"
                                 y3="0.8280"
                                 z3="0.7184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.3317"
                                 y3="-1.2780"
                                 z3="-0.4301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.1456"
                                 y3="-0.3788"
                                 z3="0.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.9134"
                                 y3="-1.2505"
                                 z3="0.9424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.6695"
                                 y3="0.4818"
                                 z3="1.1345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.4449"
                                 y3="-1.2415"
                                 z3="-1.6946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.7907"
                                 y3="-2.1877"
                                 z3="-0.2431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8801"
                                 y3="0.8094"
                                 z3="2.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.3373"
                                 y3="0.2728"
                                 z3="1.1636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.7044"
                                 y3="1.4046"
                                 z3="-0.8595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1585"
                                 y3="1.1481"
                                 z3="-1.6688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.2937"
                                 y3="0.5095"
                                 z3="-1.4731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.4570"
                                 y3="-1.2517"
                                 z3="-1.4352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.6376"
                                 y3="-0.1463"
                                 z3="-1.7101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.1103"
                                 y3="-1.0020"
                                 z3="-0.2150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.7805"
                                 y3="-1.8745"
                                 z3="-1.6797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.1263"
                                 y3="-1.4648"
                                 z3="2.5124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.5271"
                                 y3="-2.1573"
                                 z3="1.6468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.7445"
                                 y3="-1.1857"
                                 z3="3.0691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.0765"
                                 y3="2.3316"
                                 z3="0.3940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.7195"
                                 y3="2.5619"
                                 z3="1.0554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.2525"
                                 y3="3.2952"
                                 z3="-0.4454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.5376"
                                 y3="-1.4733"
                                 z3="-0.4274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.8797"
                                 y3="2.0763"
                                 z3="0.8582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.3998"
                                 y3="-1.6811"
                                 z3="-1.2280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.2419"
                                 y3="1.5364"
                                 z3="1.2577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.7331"
                                 y3="-2.2185"
                                 z3="-0.7994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.0925"
                                 y3="-0.0381"
                                 z3="0.9890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.8845"
                                 y3="-1.5644"
                                 z3="0.1566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26N3O/c1-4-18(5-2,6-3)12-11-17-15(19)13-7-9-14(16)10-8-13/h7-10,17H,4-6,11-12,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,15,16,17,18,9,5,14,19,13,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.4,19.1/rA:45O1N4NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s8;s1s3;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.621307 0.000000 2.319729 3.777525 0.000000 6.346299 10.013475 6.389044 0.000000 3.537770 1.521916 2.453871 8.528809 0.000000 5.573374 1.521869 4.253648 10.574357 2.485239 0.000000 5.637902 1.521932 4.937898 10.858176 2.485141 2.485238 0.000000 4.396295 1.521907 4.224431 10.386795 2.485387 2.485192 2.485376 0.000000 2.870986 2.486357 1.437454 7.822440 1.517345 2.918046 3.828862 2.918119 0.000000 6.778225 2.474252 5.693103 12.053935 3.819369 1.513018 2.904858 2.904748 4.300004 0.000000 6.315236 2.474358 5.186436 10.787044 2.904671 2.904818 1.513084 3.819524 4.291983 3.499211 0.000000 3.974274 2.474192 4.488277 10.123048 2.904858 3.819273 2.904812 1.513036 3.507729 4.285469 4.285625 0.000000 1.228309 4.623448 1.389937 5.654645 3.312620 5.368501 5.687139 4.757368 2.481051 6.728144 6.096396 4.619182 0.000000 2.344863 5.992928 2.440693 4.169054 4.583992 6.666163 6.973984 6.232064 3.797764 8.084540 7.196601 6.038383 1.485592 0.000000 2.810176 6.880075 3.652334 3.705454 5.482241 7.739855 7.708190 7.016431 4.907965 9.120153 7.974844 6.544346 2.467643 1.379464 0.000000 3.530714 6.581483 2.822884 3.705042 5.172635 6.982684 7.631990 6.983345 4.237588 8.446539 7.672988 7.031818 2.467837 1.379654 2.416017 0.000000 4.185815 8.176737 4.795214 2.429752 6.734518 8.968909 8.976842 8.385836 6.142144 10.388216 9.121220 7.931290 3.746746 2.388977 1.394919 2.789697 0.000000 4.699831 7.926945 4.197856 2.429310 6.484780 8.324131 8.911278 8.357989 5.620789 9.801973 8.858293 8.337861 3.746721 2.388960 2.789657 1.394738 2.415858 0.000000 4.961636 8.637750 5.013585 1.410439 7.166131 9.226875 9.517475 8.979785 6.440451 10.694249 9.520151 8.732281 4.244207 2.758616 2.416122 2.415957 1.394934 1.394790 0.000000 4.243629 2.140145 2.704377 8.445352 1.094449 2.672478 2.734814 3.430116 2.109396 4.076805 2.536624 3.912068 3.746520 4.785560 5.730451 5.166648 6.857998 6.394199 7.145403 0.000000 3.169248 2.163649 2.730134 8.279489 1.093642 3.442496 2.680023 2.785811 2.200724 4.627211 3.198176 2.594288 3.154680 4.377119 5.031037 5.200509 6.310956 6.446648 6.924828 1.759901 0.000000 5.254184 2.139299 3.883058 10.198501 2.737766 1.093849 3.429037 2.668572 2.554140 2.104348 3.913361 4.074000 5.014704 6.298847 7.456743 6.523950 8.667121 7.878820 8.851911 3.049482 3.758406 0.000000 5.986610 2.165743 4.339236 10.426227 2.687997 1.092612 2.783319 3.443814 3.218033 2.192641 2.591710 4.629356 5.580338 6.732971 7.844220 6.902303 8.984906 8.175323 9.131341 2.409981 3.677431 1.766840 0.000000 5.333973 2.140422 5.013373 10.597994 2.669956 3.429574 1.093572 2.739245 4.082769 3.913509 2.103603 2.542126 5.521359 6.767557 7.323322 7.581658 8.595325 8.816233 9.269762 3.040157 2.398700 4.253325 3.748266 0.000000 6.459290 2.165586 5.862903 11.896735 3.443693 2.782665 1.092590 2.688413 4.640789 2.591036 2.192215 3.208979 6.605157 7.947635 8.683601 8.615405 9.980903 9.921412 10.542041 3.753993 3.673865 3.747478 3.228752 1.766685 0.000000 5.449254 2.138751 5.282485 11.479668 3.428599 2.739577 2.665652 1.093853 3.928895 2.542677 4.071894 2.101308 5.846315 7.323272 8.099042 8.055846 9.472756 9.435668 10.072407 4.252773 3.746760 3.047225 3.757581 3.040624 2.403012 0.000000 4.090656 2.168802 3.912406 10.067743 2.791214 2.688415 3.445227 1.092134 2.614598 3.204008 4.632030 2.194981 4.438596 5.912724 6.787725 6.581859 8.141146 7.970159 8.660529 3.757915 3.243388 2.406840 3.682371 3.760361 3.679104 1.763680 0.000000 2.544384 2.756540 2.030321 8.127848 2.191973 3.291070 4.171596 2.573246 1.090950 4.440872 4.945024 3.087020 2.576086 4.006800 5.013388 4.605343 6.313056 5.994008 6.727020 3.052256 2.634686 2.782575 3.875925 4.345600 4.833106 3.579188 1.980805 0.000000 3.808102 2.801937 2.005850 8.207408 2.180326 2.622131 4.194958 3.382497 1.092636 4.010765 4.483416 4.303303 3.259143 4.397422 5.640275 4.523589 6.772828 5.875369 6.872087 2.421009 3.107014 2.004779 2.782688 4.686373 4.912697 4.234733 2.951053 1.769160 0.000000 6.739354 2.810422 5.963012 12.348935 4.211112 2.201907 3.371585 2.628673 4.527379 1.092074 4.296348 4.009164 6.858014 8.279454 9.270934 8.731046 10.584343 10.114647 10.963924 4.703688 4.922609 2.451048 3.119366 4.220463 2.919585 1.999918 2.796983 4.399512 4.333001 0.000000 7.368249 2.802794 6.342645 12.635211 4.205742 2.201383 2.620239 3.359635 4.988844 1.091727 3.094512 4.515534 7.345500 8.691286 9.653285 9.111897 10.923408 10.447861 11.283087 4.360653 4.872732 3.057930 2.605229 3.631563 2.030562 2.860709 3.930596 5.202604 4.817099 1.786335 0.000000 7.527926 3.416709 6.233085 12.528302 4.600550 2.121496 3.890090 3.893813 4.892513 1.097931 4.215027 5.330125 7.369279 8.665291 9.787868 8.876475 11.008513 10.206562 11.197061 4.713730 5.511097 2.419905 2.474110 4.939632 3.590498 3.547283 4.001389 5.085028 4.374964 1.734364 1.736482 0.000000 5.853968 2.813393 4.637939 9.867832 2.631935 3.375981 2.202004 4.213175 4.016030 4.299633 1.092041 4.512314 5.509046 6.463569 7.201127 6.908121 8.273612 8.019661 8.641926 1.995483 2.794660 4.224952 2.925199 2.448783 3.118820 4.700379 4.930590 4.810457 4.291331 5.086706 4.069048 4.978588 0.000000 6.886453 2.801366 5.475847 11.185327 3.356314 2.618538 2.202000 4.205181 4.519445 3.095207 1.091635 4.974671 6.555452 7.640198 8.549015 7.952603 9.664908 9.141390 9.932321 2.854802 3.923414 3.629711 2.028529 3.057616 2.606778 4.358911 4.877698 5.224986 4.443461 4.067691 2.703246 3.566033 1.786354 0.000000 7.164654 3.416613 6.181478 11.548037 3.895328 3.888261 2.121270 4.600456 5.337447 4.211795 1.097930 4.879784 7.005409 8.064720 8.739985 8.589602 9.861082 9.727812 10.313269 3.541494 3.997356 4.938108 3.589486 2.420244 2.471753 4.705864 5.514500 5.950908 5.576803 4.971794 3.561526 4.909057 1.733892 1.736147 0.000000 3.007339 2.800618 3.783169 9.095155 2.617915 4.204281 3.356192 2.201360 3.098539 4.973972 4.511814 1.091590 3.702742 5.064503 5.486341 6.139328 6.869138 7.400904 7.715135 3.627504 2.033654 4.359107 4.875290 2.858134 3.932399 3.055560 2.612765 2.723763 4.070601 4.821686 5.268331 5.975879 4.472399 5.265470 5.161955 0.000000 4.788155 2.811808 5.253222 10.740647 3.374162 4.211788 2.630404 2.201675 4.306373 4.511549 4.011570 1.092097 5.398110 6.752955 7.162847 7.774740 8.522747 9.042863 9.374030 4.220090 2.921570 4.701463 4.924416 2.000220 2.805167 2.444629 3.120067 4.060808 5.085817 4.319889 4.475626 5.604475 4.323083 4.824191 4.376085 1.786039 0.000000 4.273412 3.416781 5.154876 10.578327 3.888897 4.600653 3.895240 2.121678 4.221386 4.879807 5.331263 1.097946 5.112737 6.517427 6.940661 7.564473 8.330031 8.856324 9.193591 4.937871 3.594050 4.709476 5.512964 3.547243 4.008762 2.419475 2.472970 3.557132 4.987767 4.374025 5.165853 5.885582 5.605543 5.977597 5.886955 1.736690 1.734422 0.000000 3.213459 4.292223 1.014539 6.084629 2.947586 4.541246 5.372212 4.978485 2.097940 6.035573 5.348022 5.356172 2.096734 2.603422 3.892296 2.514782 4.822876 3.799124 4.785638 2.816628 3.336651 4.185670 4.390731 5.536128 6.332029 5.995630 4.698294 2.894589 2.245706 6.445102 6.667969 6.453496 4.697516 5.515555 6.341041 4.688868 6.050160 6.091287 0.000000 2.582576 6.760284 3.998855 4.572329 5.453348 7.790185 7.485053 6.754193 5.052477 9.090420 7.885734 6.068030 2.698969 2.160810 1.085922 3.405824 2.144803 3.875481 3.394292 5.835109 4.828457 7.584534 7.993047 6.972633 8.418133 7.805142 6.611138 5.030615 5.928089 9.169543 9.562834 9.851336 7.165738 8.567727 8.582374 4.984434 6.619980 6.386624 4.442731 0.000000 3.868083 6.243173 2.564840 4.556322 4.922918 6.419899 7.384591 6.722431 3.850511 7.874379 7.375445 7.004087 2.722630 2.174002 3.413396 1.084959 3.873675 2.128702 3.383146 4.847654 5.178682 5.879752 6.288797 7.489936 8.330678 7.754160 6.252470 4.301249 3.886158 8.196818 8.597043 8.195044 6.676463 7.514864 8.351737 6.226549 7.788633 7.571296 2.037629 4.324418 0.000000 4.859614 8.949516 5.744324 2.670708 7.529526 9.841708 9.660422 9.097448 7.038960 11.234108 9.835104 8.495934 4.613516 3.372312 2.147573 3.876690 1.087050 3.405581 2.162236 7.685346 6.992482 9.586099 9.884796 9.181477 10.654812 10.169995 8.904038 7.157224 7.739540 11.401879 11.725390 11.906127 8.978209 10.451229 10.508053 7.411970 9.022154 8.840179 5.833378 2.455826 4.960700 0.000000 5.635788 8.541265 4.839734 2.669725 7.130182 8.774774 9.554655 9.052597 6.214288 10.252745 9.400715 9.165446 4.613813 3.372568 3.876805 2.147688 3.405596 1.087219 2.161996 6.938793 7.212827 8.284660 8.541990 9.551242 10.558073 10.109247 8.623642 6.649675 6.297323 10.614839 10.927064 10.555996 8.561907 9.578045 10.288677 8.276368 9.886301 9.710613 4.277374 4.962664 2.432444 4.311590 0.000000 6.780474 10.615337 7.080723 1.011326 9.130249 11.277529 11.396719 10.935111 8.498769 12.745069 11.360859 10.546721 6.222825 4.756580 4.023039 4.517934 2.635434 3.342636 2.107091 9.087261 8.778617 10.940141 11.161671 11.052181 12.434913 12.027684 10.656171 8.757291 8.969031 13.013543 13.292579 13.274353 10.429770 11.829574 12.073043 9.488944 11.120421 10.963002 6.858039 4.715451 5.443893 2.444580 3.676858 0.000000 7.020115 10.476836 6.799995 1.011201 8.997997 10.913079 11.359082 10.919368 8.232868 12.403671 11.208781 10.771325 6.222597 4.756400 4.518148 4.022439 3.342950 2.634963 2.107094 8.838499 8.849528 10.498939 10.700848 11.177307 12.400070 12.006249 10.561799 8.593017 8.497778 12.739645 13.012271 12.801187 10.284738 11.523751 11.994153 9.774185 11.413983 11.257748 6.374362 5.457597 4.695026 3.677705 2.443421 1.750927 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9611689 0.1306588 0.1264518</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-10.09225 -10.08803 -10.08686 -10.08596 -10.06549 -10.03099 -10.03060 -10.02689 -10.01754 -9.98600 -9.97971 -9.97881 -9.97592 -9.97335 -1.08364 -1.05912 -0.96423 -0.91549 -0.86926 -0.86604 -0.86073 -0.85029 -0.80508 -0.76647 -0.76148 -0.74521 -0.73535 -0.72069 -0.66865 -0.65671 -0.64430 -0.63753 -0.63299 -0.61237 -0.60957 -0.58120 -0.58064 -0.56375 -0.55112 -0.54476 -0.53389 -0.52509 -0.51960 -0.51770 -0.49932 -0.49071 -0.48816 -0.48221 -0.48114 -0.47645 -0.47397 -0.47010 -0.46400 -0.45880 -0.45468 -0.45283 -0.44982 -0.44423 -0.43461 -0.41954 -0.40819 -0.38769 -0.35182 -0.32494 -0.30829 -0.29593 -0.25449</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.13177 -0.11540 -0.09943 -0.08093 -0.06738 -0.06204 -0.06039 -0.06022 -0.05772 -0.05585 -0.04963 -0.03834 -0.03335 -0.02518 -0.00725 -0.00117 0.00306 0.00627 0.00872 0.01743 0.02278 0.02754 0.02949 0.03778 0.04124 0.04313 0.04772 0.05446 0.05814 0.06100 0.06662 0.07338 0.08402 0.08537 0.09110 0.09594 0.10063 0.10496 0.10563 0.11955 0.12265 0.13091 0.14554 0.15336 0.15830 0.16672 0.17338 0.17953 0.18618 0.19337 0.19449 0.20299 0.20950 0.20988 0.21459 0.22524 0.22984 0.23589 0.23994 0.24772 0.25353 0.25549 0.26288 0.27544 0.28405 0.28742 0.29876 0.30213 0.30955 0.31556 0.32107 0.32640 0.33035 0.33162 0.34598 0.34951 0.35562 0.36209 0.37332 0.37506 0.38432 0.39391 0.40764 0.41099 0.42260 0.42736 0.44985 0.45435 0.48094 0.49085 0.52294 0.53159 0.56126 0.57902 0.58566 0.59970 0.60657 0.62538 0.64226 0.65328 0.67228 0.69449 0.71676 0.72937 0.73689 0.74663 0.77284 0.77682 0.78666 0.81242 0.82058 0.83923 0.84803 0.86131 0.86873 0.87395 0.89003 0.89645 0.90394 0.90833 0.92130 0.94017 0.94934 0.96684 0.97338 0.98185 0.98798 0.99552 1.00077 1.00871 1.02105 1.04723 1.06185 1.07898 1.10791 1.11104 1.12972 1.13661 1.15730 1.16034 1.17459 1.19747 1.21557 1.23650 1.26316 1.29121 1.33663 1.38173 1.40710 1.47392 1.62791 22.20645 22.32052 22.41491 22.41900 22.42570 22.43241 22.49060 22.49988 22.50669 22.50717 22.51073 22.52900 22.60325 22.65056 22.73650 31.31945 31.40674 31.42226 41.48345</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  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="242">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-11.2814 -4.3719 1.4614</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.1869</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1786 -103.0249 -106.3946</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6620 4.3814 6.3161</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">69.6874 -33.1589 -36.5286 -4.6620 4.3814 6.3161</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">100.2546 -9.6775 1.9806 8.7281 -46.1159 48.4815 -24.0413 0.7530 -2.2573 21.2157</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5821.3295 -948.9227 -647.3186 -183.1143 304.1471 -54.3334 18.4025 -35.3604 -11.4311 -1500.1961 -1591.8004 -263.8213 98.6887 9.5329 29.9898</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.362306"
                                 y3="1.356423"
                                 z3="-0.020699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.495686"
                                 y3="-0.089051"
                                 z3="0.047288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.202919"
                                 y3="-0.795146"
                                 z3="-0.829189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.59018"
                                 y3="-0.303051"
                                 z3="0.597596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.023557"
                                 y3="-0.548353"
                                 z3="0.16712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.264301"
                                 y3="-1.110088"
                                 z3="-0.829987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.101379"
                                 y3="-0.004157"
                                 z3="1.475093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.599262"
                                 y3="1.322651"
                                 z3="-0.60824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.207819"
                                 y3="-0.570464"
                                 z3="-1.153812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.776333"
                                 y3="-0.88353"
                                 z3="-0.948504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.202692"
                                 y3="-1.331917"
                                 z3="2.235757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7443"
                                 y3="2.417024"
                                 z3="0.041633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.963796"
                                 y3="0.259649"
                                 z3="-0.30369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.413004"
                                 y3="0.052301"
                                 z3="-0.094761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.149884"
                                 y3="1.107725"
                                 z3="0.516174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.121707"
                                 y3="-1.125461"
                                 z3="-0.472057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.524291"
                                 y3="0.998889"
                                 z3="0.748924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.49884"
                                 y3="-1.249311"
                                 z3="-0.246406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.230762"
                                 y3="-0.186822"
                                 z3="0.372251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.04009"
                                 y3="-1.554764"
                                 z3="0.615379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.524484"
                                 y3="0.149519"
                                 z3="0.856872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.794109"
                                 y3="-1.064548"
                                 z3="-1.826799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.052067"
                                 y3="-2.103174"
                                 z3="-0.399484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.462715"
                                 y3="0.704928"
                                 z3="2.025607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.09677"
                                 y3="0.455962"
                                 z3="1.358867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.669589"
                                 y3="1.585427"
                                 z3="-0.571297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.320075"
                                 y3="1.187803"
                                 z3="-1.667053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.297534"
                                 y3="0.401301"
                                 z3="-1.671643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.542844"
                                 y3="-1.372826"
                                 z3="-1.832733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.033771"
                                 y3="0.072803"
                                 z3="-1.432143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.299365"
                                 y3="-0.946979"
                                 z3="0.020034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.186288"
                                 y3="-1.685252"
                                 z3="-1.588015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.221593"
                                 y3="-1.796589"
                                 z3="2.428181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.858424"
                                 y3="-2.067907"
                                 z3="1.74119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.650292"
                                 y3="-1.115616"
                                 z3="3.22198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.662926"
                                 y3="2.194925"
                                 z3="0.016018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.050726"
                                 y3="2.642827"
                                 z3="1.077182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.902944"
                                 y3="3.342353"
                                 z3="-0.54157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.63786"
                                 y3="-1.68129"
                                 z3="-1.081099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.607514"
                                 y3="2.015871"
                                 z3="0.798077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.616727"
                                 y3="-1.967423"
                                 z3="-0.962907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.067814"
                                 y3="1.825727"
                                 z3="1.220323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.023571"
                                 y3="-2.162398"
                                 z3="-0.549934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.115798"
                                 y3="0.453013"
                                 z3="1.029558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.099762"
                                 y3="-1.140701"
                                 z3="0.327418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26N3O/c1-4-18(5-2,6-3)12-11-17-15(19)13-7-9-14(16)10-8-13/h7-10,17H,4-6,11-12,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,15,16,17,18,9,5,14,19,13,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.4,19.1/rA:45O1N4NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s8;s1s3;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.432685 4.536385 4.757941 5.671012 6.588419 6.253028 4.923443 2.903735 2.327139 6.907296 7.062351 6.842951 5.217636 6.190632 6.841127 4.639216 6.079624 6.169714 0.000000 2.479159 6.499495 4.041274 4.612941 5.331058 7.722957 7.039042 6.401746 5.005574 9.041348 7.723569 5.419876 2.645754 2.165780 1.094698 3.427186 2.170415 3.915288 3.451755 5.863705 4.534328 7.573621 7.921534 6.330331 7.880596 7.417324 6.472935 4.894462 5.969079 9.133521 9.418935 9.834771 7.153361 8.561947 8.267845 4.345151 5.699706 5.824033 4.591278 0.000000 4.125302 6.473822 2.686742 4.581881 4.982264 6.935506 7.411559 7.041937 4.076161 8.462770 7.559087 6.998077 2.850718 2.207819 3.453762 1.097651 3.920226 2.138085 3.433127 4.934290 4.994263 6.531486 6.693929 7.282327 8.411983 8.115818 6.759948 4.629751 4.290940 8.900215 9.027966 8.829692 6.753861 7.949850 8.429022 6.049699 7.585274 7.670594 2.002936 4.355202 0.000000 4.888986 8.853018 5.893783 2.690183 7.552022 9.995557 9.353475 8.872144 7.124733 11.385930 9.846020 7.922631 4.649535 3.452897 2.165597 3.919310 1.096036 3.454111 2.190007 7.894047 6.811766 9.806749 10.061425 8.641447 10.257398 9.903770 8.893850 7.135132 7.953156 11.547879 11.761860 12.118934 9.126574 10.675293 10.348899 6.847592 8.160810 8.302855 6.100836 2.503502 5.016204 0.000000 5.864263 8.788241 5.018570 2.688543 7.265075 9.351489 9.592885 9.300656 6.459809 10.882659 9.673350 9.036641 4.733784 3.453568 3.916758 2.167577 3.453990 1.095992 2.190035 7.184878 7.085272 8.977033 9.077078 9.320516 10.626412 10.392497 9.060256 6.912824 6.736972 11.315442 11.402236 11.267929 8.774150 10.144555 10.435837 8.000987 9.535825 9.650491 4.443878 5.011227 2.449787 4.363589 0.000000 6.894117 10.670628 7.266412 1.017103 9.234411 11.636488 11.235327 10.874335 8.665865 13.111298 11.521680 10.102221 6.297783 4.851900 4.052245 4.549637 2.663202 3.372605 2.096379 9.382590 8.647335 11.379272 11.545452 10.628289 12.217008 11.947403 10.803661 8.836476 9.300456 13.383412 13.525743 13.724772 10.671388 12.257384 12.070964 9.007081 10.399796 10.544758 7.139594 4.777105 5.483618 2.472847 3.703051 0.000000 7.193757 10.651196 7.001685 1.017019 9.143934 11.422892 11.316999 11.018742 8.457844 12.941713 11.464022 10.471134 6.325295 4.854605 4.548911 4.057624 3.374695 2.665683 2.098823 9.153757 8.736281 11.105083 11.216864 10.856156 12.343768 12.114334 10.861531 8.768614 8.911497 13.306327 13.404053 13.434454 10.553377 12.077114 12.101359 9.381262 10.858620 10.995774 6.635686 5.510514 4.737722 3.704833 2.474709 1.741604 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9674282 0.1284824 0.1248418</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= 234 234 234 234 234 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69112 LenC2= 11733 LenP2D= 36834.</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= 242 RedAO= T EigKep= 5.64D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 233 233 233 233 233 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-824.910130738901</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.878613725281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031517013620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.159809193267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281195467986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.197850368996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038041175729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.328762848671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130912479676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.335514132726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006751284054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336393505988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000879373263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336435387872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041881884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336441805928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006418056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336508410452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066604523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336508565734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336508817700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336509192565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336509215317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336509217415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336509217688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336509217680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.336509217708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-825.336509218</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.223981143759e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.835278777983e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.720861965324e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654474.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197236 IEndB=      197236 NGot=   939524096 MDV=   507043955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043955 LenY=   506984950</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.43845424e+00 -1.72005453e+00 5.74973276e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040289386 0.055133790 -0.002940786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002560030 -0.002108320 -0.001400081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001379659 -0.005211083 0.008939981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020460502 0.004422847 -0.003269052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002740190 -0.011332333 -0.002005114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010142556 0.007714326 -0.014155707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011765521 -0.006463422 0.014420336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008687476 0.015189747 0.012301260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015812094 0.002246595 -0.015035395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014544055 -0.019465330 -0.007699861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016653697 -0.006473243 0.018171212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007663686 0.021506331 -0.009400032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038593536 -0.035299180 0.004763239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048610719 -0.003168141 -0.007913785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022359412 0.014524380 0.012438289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023762948 -0.022056049 -0.002355649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006910525 0.020285093 0.008315053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009270983 -0.017998298 -0.012108924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046280697 -0.011044670 0.008046793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003531546 -0.003431401 0.003577469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943899 0.005094803 -0.001808152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006406211 0.001271338 -0.001643354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000583927 -0.001468060 0.004514909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002364633 0.006085811 -0.002158935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002777010 -0.000234204 -0.003950446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005271237 -0.004591713 -0.001665007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004282799 -0.002148656 -0.001976343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002908757 0.007802219 -0.002410042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009535485 -0.004041152 -0.003641301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000521514 0.004844899 -0.001610477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003729252 0.001158070 0.004755459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001778919 -0.004614159 -0.002958475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005245557 -0.000263774 -0.000044727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257709 -0.005394508 -0.003255770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003290852 0.000508454 0.004625413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006561816 -0.000193669 0.000674603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003594217 -0.001195780 0.004264915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087263 0.004392097 -0.003274304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006798691 -0.001671903 0.002096202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005411628 0.003746353 -0.000976220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004990616 -0.002688710 -0.004439529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004565136 0.002770547 0.002920863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004136087 -0.004493587 -0.001768054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004284933 0.001147186 0.001553235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003946893 -0.002793543 -0.000513710</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055133790</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012343317</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">-825.379195196412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379214394714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019198302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379214421018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379214429311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379214449321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379214450570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379214450582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379214450570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-825.379214451</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.210774914218e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.800477145465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.704589776451e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654474.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197236 IEndB=      197236 NGot=   939524096 MDV=   507043955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043955 LenY=   506984950</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-18.824469 -14.252473 -14.130193 -14.097423 -10.094367 -10.089593 -10.085667 -10.081022 -10.075811 -10.067677 -10.043116 -10.029121 -10.027326 -10.003781 -10.001674 -9.995057 -9.988874 -9.988315 -9.984166 -1.050664 -1.038730 -0.946140 -0.931384 -0.854101 -0.847327 -0.843823 -0.831782 -0.792933 -0.762979 -0.760773 -0.731735 -0.723858 -0.704068 -0.664352 -0.649653 -0.642582 -0.631584 -0.614622 -0.592111 -0.587022 -0.574856 -0.562131 -0.559596 -0.557006 -0.538296 -0.526317 -0.519038 -0.514151 -0.494778 -0.486680 -0.482865 -0.481115 -0.478875 -0.471429 -0.468909 -0.467119 -0.460655 -0.459187 -0.454495 -0.450440 -0.447717 -0.441160 -0.437900 -0.426262 -0.420065 -0.418470 -0.384292 -0.356285 -0.323294 -0.310787 -0.301804 -0.263701 -0.151611 -0.119804 -0.102050 -0.072140 -0.065085 -0.061928 -0.058404 -0.056907 -0.053363 -0.052593 -0.042717 -0.035000 -0.020878 -0.017548 -0.007494 -0.000079 0.001841 0.009596 0.015724 0.020169 0.026713 0.027636 0.031612 0.033616 0.036459 0.042181 0.046151 0.058108 0.063042 0.066625 0.070627 0.075909 0.077554 0.083724 0.086455 0.093992 0.099777 0.103146 0.106787 0.112821 0.124223 0.134418 0.134940 0.147698 0.159162 0.166654 0.168670 0.171852 0.181150 0.187909 0.193213 0.193923 0.198821 0.202046 0.209036 0.215989 0.217775 0.225263 0.230880 0.241973 0.245174 0.249497 0.250980 0.274043 0.279176 0.281321 0.285801 0.291499 0.297079 0.302169 0.305970 0.313768 0.319105 0.324249 0.330181 0.337198 0.343009 0.350040 0.354440 0.367835 0.384382 0.384851 0.399204 0.413209 0.417513 0.426963 0.447477 0.450172 0.453092 0.480060 0.513907 0.525190 0.536894 0.557852 0.574713 0.578193 0.602167 0.613472 0.630615 0.645867 0.652501 0.699438 0.709836 0.712998 0.726146 0.748019 0.776257 0.782548 0.795445 0.802731 0.823400 0.835601 0.840970 0.855491 0.856590 0.861355 0.878175 0.892931 0.903475 0.908082 0.922032 0.929226 0.947688 0.953340 0.964650 0.974890 0.981488 0.987992 1.008163 1.018102 1.029504 1.045268 1.060240 1.092402 1.107464 1.122570 1.131634 1.150793 1.160002 1.167111 1.207181 1.218502 1.240366 1.263703 1.271140 1.320618 1.343863 1.365227 1.397956 1.480321 1.645208 22.200009 22.323374 22.413615 22.414831 22.423177 22.443350 22.487578 22.494146 22.502396 22.504067 22.509042 22.535690 22.599003 22.630998 22.698545 31.334554 31.403110 31.405183 41.488077</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">29.117448 22.050160 22.045697 22.046563 15.957110 15.957770 15.957692 15.957916 15.956429 15.958231 15.957801 15.956158 15.956235 15.955315 15.954967 15.953441 15.954723 15.954570 15.954623 1.762288 2.361640 2.118338 1.861209 1.556540 1.415975 1.410586 1.489324 1.535202 1.609633 1.674562 1.351992 1.504181 1.439631 1.655065 1.457783 1.409330 1.479927 1.103671 1.277378 1.217641 1.240400 1.268500 1.364979 1.123006 1.159792 1.380355 1.223126 1.234411 1.226983 1.332303 1.236000 1.239776 1.241733 1.231139 1.253397 1.319752 1.156666 1.205789 1.436021 1.505421 1.252525 1.253031 1.226223 1.299838 1.298878 1.697774 1.415944 1.360156 1.891086 1.245104 2.365787 1.558105 1.850895 1.379519 1.977106 1.384479 1.731889 1.697006 1.257984 1.841656 1.379410 1.373405 1.125136 1.614677 1.184646 1.148805 1.160453 1.280203 1.121049 1.082851 1.331451 1.176874 1.181491 1.199562 1.595432 1.563299 1.106076 1.322800 1.179120 1.350868 1.312839 1.490650 1.005121 1.320718 1.343294 1.345904 1.420653 1.269687 1.325479 1.425161 1.513381 1.520605 1.332937 1.519206 1.208254 1.746479 1.500514 1.671740 1.628678 1.593834 1.492279 1.765590 1.751499 1.581664 1.508718 1.431500 1.491288 1.514652 1.865895 1.651015 1.525912 1.685176 1.708259 1.495536 1.423628 1.842543 2.034436 1.922342 2.032118 2.014016 2.031729 1.747141 1.849097 2.084562 1.862329 1.709453 1.779314 2.199021 1.950866 2.095089 2.370918 2.402530 1.934228 1.672785 2.305239 1.735835 1.911791 2.379695 1.961292 1.869050 1.758961 1.811771 2.149070 2.210149 3.088915 2.641096 2.064964 2.335006 2.343853 2.369547 2.379959 2.467019 2.499112 2.520230 2.729240 2.517936 2.709570 2.689355 3.039618 2.846686 2.947291 2.768435 3.145952 2.881552 3.048336 2.991583 2.962476 3.045060 2.859862 2.936090 2.859624 2.825905 2.680507 2.837059 2.733970 2.716226 3.038696 2.763604 2.678782 2.634230 2.582254 2.676629 2.570440 2.820810 2.577377 2.740128 2.683188 2.664317 2.666059 2.818637 2.752867 2.885495 2.862916 2.778532 2.940104 2.861126 2.780309 3.003858 3.274545 3.593121 3.296574 4.055290 5.181436 57.410945 57.397073 57.409597 57.409541 57.409865 57.412187 57.405908 57.383610 57.386931 57.393803 57.384852 57.384440 57.393546 57.399007 57.381594 80.068143 80.072216 80.071630 105.844058</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.210774914218D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6998.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 15:36:59 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.245242 -0.045932 -0.397445 -0.691455 -0.350599 -0.319522 -0.323584 -0.322758 -0.452279 -0.747953 -0.746576 -0.745831 0.117820 0.329632 -0.372187 -0.384041 -0.420318 -0.440180 0.533272 0.255835 0.319909 0.268783 0.276874 0.271755 0.278220 0.259395 0.278986 0.277687 0.253306 0.256004 0.252023 0.270681 0.256041 0.249943 0.273570 0.286700 0.241782 0.270785 0.320798 0.271118 0.223564 0.241632 0.236619 0.317779 0.315388</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-10.08959 -10.08567 -10.08102 -10.07581 -10.06768 -10.04312 -10.02912 -10.02733 -10.00378 -10.00167 -9.99506 -9.98887 -9.98832 -9.98417 -1.05066 -1.03873 -0.94614 -0.93138 -0.85410 -0.84733 -0.84382 -0.83178 -0.79293 -0.76298 -0.76077 -0.73173 -0.72386 -0.70407 -0.66435 -0.64965 -0.64258 -0.63158 -0.61462 -0.59211 -0.58702 -0.57486 -0.56213 -0.55960 -0.55701 -0.53830 -0.52632 -0.51904 -0.51415 -0.49478 -0.48668 -0.48287 -0.48111 -0.47888 -0.47143 -0.46891 -0.46712 -0.46065 -0.45919 -0.45450 -0.45044 -0.44772 -0.44116 -0.43790 -0.42626 -0.42006 -0.41847 -0.38429 -0.35628 -0.32329 -0.31079 -0.30180 -0.26370</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.15161 -0.11980 -0.10205 -0.07214 -0.06509 -0.06193 -0.05840 -0.05691 -0.05336 -0.05259 -0.04272 -0.03500 -0.02088 -0.01755 -0.00749 -0.00008 0.00184 0.00960 0.01572 0.02017 0.02671 0.02764 0.03161 0.03362 0.03646 0.04218 0.04615 0.05811 0.06304 0.06663 0.07063 0.07591 0.07755 0.08372 0.08646 0.09399 0.09978 0.10315 0.10679 0.11282 0.12422 0.13442 0.13494 0.14770 0.15916 0.16665 0.16867 0.17185 0.18115 0.18791 0.19321 0.19392 0.19882 0.20205 0.20904 0.21599 0.21778 0.22526 0.23088 0.24197 0.24517 0.24950 0.25098 0.27404 0.27918 0.28132 0.28580 0.29150 0.29708 0.30217 0.30597 0.31377 0.31911 0.32425 0.33018 0.33720 0.34301 0.35004 0.35444 0.36783 0.38438 0.38485 0.39920 0.41321 0.41751 0.42696 0.44748 0.45017 0.45309 0.48006 0.51391 0.52519 0.53689 0.55785 0.57471 0.57819 0.60217 0.61347 0.63062 0.64587 0.65250 0.69944 0.70984 0.71300 0.72615 0.74802 0.77626 0.78255 0.79545 0.80273 0.82340 0.83560 0.84097 0.85549 0.85659 0.86136 0.87817 0.89293 0.90347 0.90808 0.92203 0.92923 0.94769 0.95334 0.96465 0.97489 0.98149 0.98799 1.00816 1.01810 1.02950 1.04527 1.06024 1.09240 1.10746 1.12257 1.13163 1.15079 1.16000 1.16711 1.20718 1.21850 1.24037 1.26370 1.27114 1.32062 1.34386 1.36523 1.39796 1.48032 1.64521 22.20001 22.32337 22.41361 22.41483 22.42318 22.44335 22.48758 22.49415 22.50240 22.50407 22.50904 22.53569 22.59900 22.63100 22.69854 31.33455 31.40311 31.40518 41.48808</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13247 0.85925 0.96361 0.87354 1.23726 1.07515 1.07738 0.40613 0.28731 0.41178 1.15954 0.83075 0.82928 0.81334 0.98743 0.98907 0.98545 0.18289 0.16582 0.16857 1.15913 0.83118 0.81792 0.71954 0.94480 1.00695 1.16302 0.14735 0.17998 0.44000 1.15903 0.83139 0.81420 0.75890 0.96377 1.02576 1.16456 0.19209 0.28106 0.48244 1.17439 0.81401 0.73809 0.64446 0.72147 0.95733 0.93254 0.00959 0.21730 0.12492 1.17437 0.81412 0.73654 0.63199 0.88450 0.84437 0.88385 0.04803 0.12574 0.14729 1.17438 0.81410 0.73720 0.63162 0.93559 0.93608 0.73916 0.17633 0.10899 0.03893 1.17440 0.81409 0.73841 0.63147 0.95947 0.74089 0.90313 0.16097 0.02380 0.14806 1.17427 0.81425 0.72775 0.66159 0.78068 0.97811 0.88803 0.04965 0.22768 0.12210 1.17418 0.81437 0.72058 0.71886 0.84539 0.94394 0.94270 0.10067 0.23242 0.21682 1.17418 0.81437 0.72103 0.71522 0.94191 0.87237 0.91692 0.22106 0.13206 0.19900 1.17415 0.81431 0.71705 0.74397 0.94560 0.87745 0.91656 0.19676 0.15784 0.18871 1.17455 0.81395 0.79196 0.23664 0.91940 0.81530 0.74928 0.04960 0.08901 0.16683 1.17425 0.81395 0.74286 0.47382 0.87755 0.90443 0.85623 -0.06276 -0.20960 0.15307 1.17441 0.81400 0.75623 0.56137 0.92420 0.91493 0.76221 0.06433 0.16659 0.19648 1.17439 0.81401 0.75171 0.55254 0.92069 0.89541 0.79040 0.08113 0.10463 0.22667 1.17431 0.81413 0.74442 0.55655 0.91890 0.88964 0.82766 0.13330 0.11076 0.23923 1.17431 0.81413 0.74463 0.54236 0.91198 0.89732 0.82547 0.15451 0.13867 0.22267 1.17447 0.81409 0.77420 0.30860 0.83414 0.92235 0.78999 -0.05668 -0.17610 0.10446 0.51345 0.23560 0.50689 0.16946 0.51408 0.23015 0.51346 0.22800 0.51192 0.22344 0.51333 0.23143 0.51393 0.24109 0.51417 0.23911 0.51063 0.22946 0.51600 0.23823 0.50936 0.24413 0.50971 0.24829 0.50328 0.23286 0.50947 0.24435 0.51008 0.25152 0.50307 0.23024 0.49750 0.18276 0.51011 0.26339 0.50326 0.24215 0.49478 0.18776 0.50986 0.21804 0.51978 0.29093 0.51322 0.25172 0.51363 0.25436 0.49174 0.18219 0.49215 0.18371</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="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.323884 -0.112137 -0.409879 -0.673202 -0.334081 -0.290804 -0.292370 -0.294690 -0.424109 -0.709926 -0.708128 -0.732402 0.193480 0.276200 -0.334753 -0.311583 -0.408905 -0.426059 0.510474 0.250949 0.323654 0.255771 0.258537 0.264632 0.255246 0.244977 0.246717 0.259912 0.245770 0.246513 0.242003 0.263855 0.246186 0.238399 0.266690 0.319738 0.226499 0.254594 0.317464 0.272092 0.189288 0.235064 0.232000 0.326065 0.324141</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.30757844e+00 -1.53375163e+00 2.26403462e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.4070 -3.8984 0.0575</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.2671</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1663 -101.1612 -106.2837</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5765 4.8418 5.4295</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">75.9259 -35.4017 -40.5242 -0.5765 4.8418 5.4295</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">195.0703 7.6247 -8.3180 18.8949 -37.8725 48.6335 -23.5639 1.9992 -11.0662 21.5207</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5282.3590 -926.6821 -669.2567 -86.0480 307.7676 -89.8607 -4.1064 -117.5536 -25.1775 -1533.2908 -1635.5692 -261.8606 96.7194 -6.6747 18.6269</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">-825.3792145</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.617E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.671E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">56.4490242,-26.3202872,-30.128737,-0.4286465,3.5997483,4.0366683</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H26N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8172742 -1.4529813 -0.0627655</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.36230584"
                        y3="1.35642279"
                        z3="-0.02069873">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006574 -0.000008231 0.000000328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017612 -0.000004110 -0.000005451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010332 0.000005279 0.000002194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009817 -0.000001458 0.000002474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005660 0.000002432 -0.000015900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001269 -0.000003593 0.000001611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008855 0.000001494 0.000010706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001061 0.000011913 -0.000005236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001783 -0.000012987 0.000001225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004887 -0.000002811 0.000001131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000171 0.000003170 0.000006538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005276 0.000001904 -0.000001416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017325 -0.000007116 -0.000016086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000021587 0.000001915 0.000011052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010929 -0.000003636 -0.000005003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005210 0.000000976 -0.000003809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004294 -0.000003810 -0.000004253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002881 0.000002558 0.000005024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012785 0.000002188 -0.000001562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004806 0.000003792 0.000006686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004360 -0.000002262 0.000003257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005343 -0.000005863 0.000002344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002317 -0.000000093 0.000002467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003705 -0.000000166 -0.000002058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001202 -0.000001127 -0.000001744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005439 0.000000311 -0.000004263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001949 0.000000745 -0.000004374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000031 -0.000002085 0.000002580</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001993 -0.000004636 0.000002082</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002445 0.000002030 -0.000001078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004624 0.000002606 0.000003109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001935 0.000009015 0.000005070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003914 0.000005346 -0.000000520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002043 0.000000847 -0.000002729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001743 0.000002514 -0.000008950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000861 -0.000001777 -0.000004328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003490 0.000000292 0.000006950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003233 -0.000000143 -0.000002740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001050 -0.000001106 0.000008554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000001968 -0.000000284 -0.000002147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001091 -0.000000110 0.000004055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000002157 0.000000235 -0.000000184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000002169 0.000000603 0.000001328</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.49568637"
                        y3="-0.0890514"
                        z3="0.04728776"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.20291888"
                        y3="-0.79514608"
                        z3="-0.82918949"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.59018042"
                        y3="-0.30305142"
                        z3="0.59759625"/>
                  <atom elementType="C"
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                        y3="-0.54835282"
                        z3="0.16711971"/>
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                        x3="-4.26430124"
                        y3="-1.11008791"
                        z3="-0.8299872"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.10137926"
                        y3="-0.00415742"
                        z3="1.47509292"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.5992617"
                        y3="1.32265059"
                        z3="-0.60824029"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.20781904"
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                        z3="-1.15381225"/>
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                        id="a10"
                        x3="-5.77633292"
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                        z3="-0.94850399"/>
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                        id="a11"
                        x3="-4.20269197"
                        y3="-1.33191722"
                        z3="2.23575737"/>
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                        id="a12"
                        x3="-2.7443005"
                        y3="2.41702385"
                        z3="0.04163307"/>
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                        x3="0.96379639"
                        y3="0.25964879"
                        z3="-0.30368979"/>
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                        id="a14"
                        x3="2.4130043"
                        y3="0.05230107"
                        z3="-0.09476068"/>
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                        id="a15"
                        x3="3.14988357"
                        y3="1.10772522"
                        z3="0.51617373"/>
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                        id="a16"
                        x3="3.12170699"
                        y3="-1.12546116"
                        z3="-0.472057"/>
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                        id="a17"
                        x3="4.52429074"
                        y3="0.99888853"
                        z3="0.7489244"/>
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                        x3="4.49884001"
                        y3="-1.24931144"
                        z3="-0.24640583"/>
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                        z3="0.6153794"/>
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                        x3="-1.52448362"
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                        z3="0.85687229"/>
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                        z3="1.35886715"/>
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                        z3="-1.6670528"/>
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                        x3="-1.29753378"
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                        y3="0.07280323"
                        z3="-1.43214331"/>
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                        id="a31"
                        x3="-6.299365"
                        y3="-0.9469794"
                        z3="0.02003422"/>
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                        id="a32"
                        x3="-6.18628825"
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                        x3="-3.22159304"
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                        z3="2.42818108"/>
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                        id="a34"
                        x3="-4.85842391"
                        y3="-2.06790728"
                        z3="1.74118955"/>
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                        id="a35"
                        x3="-4.65029164"
                        y3="-1.1156165"
                        z3="3.22197963"/>
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                        id="a36"
                        x3="-1.66292567"
                        y3="2.19492499"
                        z3="0.01601754"/>
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                        id="a37"
                        x3="-3.05072558"
                        y3="2.64282702"
                        z3="1.07718242"/>
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                        id="a38"
                        x3="-2.90294388"
                        y3="3.34235285"
                        z3="-0.54157042"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.63786042"
                        y3="-1.68128963"
                        z3="-1.08109892"/>
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                        id="a40"
                        x3="2.60751416"
                        y3="2.01587118"
                        z3="0.7980775"/>
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                        id="a41"
                        x3="2.6167268"
                        y3="-1.96742268"
                        z3="-0.96290694"/>
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                        id="a42"
                        x3="5.06781404"
                        y3="1.82572676"
                        z3="1.22032303"/>
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                        id="a43"
                        x3="5.02357056"
                        y3="-2.16239804"
                        z3="-0.54993442"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.11579821"
                        y3="0.45301347"
                        z3="1.02955805"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.09976228"
                        y3="-1.14070131"
                        z3="0.327418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.1799999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26N3O/c1-4-18(5-2,6-3)12-11-17-15(19)13-7-9-14(16)10-8-13/h7-10,17H,4-6,11-12,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,15,16,17,18,9,5,14,19,13,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.4,19.1/rA:45O1N4NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s8;s1s3;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000167612</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H26N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.36231"
                        y3="1.35642"
                        z3="-0.0207"/>
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                        id="a2"
                        x3="-3.49569"
                        y3="-0.08905"
                        z3="0.04729"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.20292"
                        y3="-0.79515"
                        z3="-0.82919"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.59018"
                        y3="-0.30305"
                        z3="0.5976"/>
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                        id="a5"
                        x3="-2.02356"
                        y3="-0.54835"
                        z3="0.16712"/>
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                        id="a6"
                        x3="-4.2643"
                        y3="-1.11009"
                        z3="-0.82999"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.10138"
                        y3="-0.00416"
                        z3="1.47509"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.59926"
                        y3="1.32265"
                        z3="-0.60824"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.20782"
                        y3="-0.57046"
                        z3="-1.15381"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.77633"
                        y3="-0.88353"
                        z3="-0.9485"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.20269"
                        y3="-1.33192"
                        z3="2.23576"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7443"
                        y3="2.41702"
                        z3="0.04163"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9638"
                        y3="0.25965"
                        z3="-0.30369"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4130"
                        y3="0.0523"
                        z3="-0.09476"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.14988"
                        y3="1.10773"
                        z3="0.51617"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.12171"
                        y3="-1.12546"
                        z3="-0.47206"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.52429"
                        y3="0.99889"
                        z3="0.74892"/>
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                        id="a18"
                        x3="4.49884"
                        y3="-1.24931"
                        z3="-0.24641"/>
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                        id="a19"
                        x3="5.23076"
                        y3="-0.18682"
                        z3="0.37225"/>
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                        id="a20"
                        x3="-2.04009"
                        y3="-1.55476"
                        z3="0.61538"/>
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                        id="a21"
                        x3="-1.52448"
                        y3="0.14952"
                        z3="0.85687"/>
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                        id="a22"
                        x3="-3.79411"
                        y3="-1.06455"
                        z3="-1.8268"/>
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                        id="a23"
                        x3="-4.05207"
                        y3="-2.10317"
                        z3="-0.39948"/>
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                        id="a24"
                        x3="-3.46272"
                        y3="0.70493"
                        z3="2.02561"/>
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                        id="a25"
                        x3="-5.09677"
                        y3="0.45596"
                        z3="1.35887"/>
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                        id="a26"
                        x3="-4.66959"
                        y3="1.58543"
                        z3="-0.5713"/>
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                        id="a27"
                        x3="-3.32008"
                        y3="1.1878"
                        z3="-1.66705"/>
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                        id="a28"
                        x3="-1.29753"
                        y3="0.4013"
                        z3="-1.67164"/>
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                        x3="-1.54284"
                        y3="-1.37283"
                        z3="-1.83273"/>
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                        id="a30"
                        x3="-6.03377"
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                        z3="-1.43214"/>
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                        id="a31"
                        x3="-6.29936"
                        y3="-0.94698"
                        z3="0.02003"/>
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                        id="a32"
                        x3="-6.18629"
                        y3="-1.68525"
                        z3="-1.58802"/>
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                        id="a33"
                        x3="-3.22159"
                        y3="-1.79659"
                        z3="2.42818"/>
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                        id="a34"
                        x3="-4.85842"
                        y3="-2.06791"
                        z3="1.74119"/>
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                        id="a35"
                        x3="-4.65029"
                        y3="-1.11562"
                        z3="3.22198"/>
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                        id="a36"
                        x3="-1.66293"
                        y3="2.19493"
                        z3="0.01602"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.05073"
                        y3="2.64283"
                        z3="1.07718"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.90294"
                        y3="3.34235"
                        z3="-0.54157"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.63786"
                        y3="-1.68129"
                        z3="-1.0811"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.60751"
                        y3="2.01587"
                        z3="0.79808"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.61673"
                        y3="-1.96742"
                        z3="-0.96291"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.06781"
                        y3="1.82573"
                        z3="1.22032"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.02357"
                        y3="-2.1624"
                        z3="-0.54993"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.1158"
                        y3="0.45301"
                        z3="1.02956"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.09976"
                        y3="-1.1407"
                        z3="0.32742"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
               </bondArray>
               <formula concise="C 15 H 26 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.1799999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26N3O/c1-4-18(5-2,6-3)12-11-17-15(19)13-7-9-14(16)10-8-13/h7-10,17H,4-6,11-12,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,15,16,17,18,9,5,14,19,13,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.4,19.1/rA:45O1N4NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s8;s1s3;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;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-14749.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=000167612-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000167612</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000574 0.000115 0.093845 0.025796</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.024269e-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">1449.4306890161</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.362306"
                                 y3="1.356423"
                                 z3="-0.020699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.495686"
                                 y3="-0.089051"
                                 z3="0.047288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.202919"
                                 y3="-0.795146"
                                 z3="-0.829189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.59018"
                                 y3="-0.303051"
                                 z3="0.597596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.023557"
                                 y3="-0.548353"
                                 z3="0.16712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.264301"
                                 y3="-1.110088"
                                 z3="-0.829987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.101379"
                                 y3="-0.004157"
                                 z3="1.475093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.599262"
                                 y3="1.322651"
                                 z3="-0.60824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.207819"
                                 y3="-0.570464"
                                 z3="-1.153812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.776333"
                                 y3="-0.88353"
                                 z3="-0.948504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.202692"
                                 y3="-1.331917"
                                 z3="2.235757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7443"
                                 y3="2.417024"
                                 z3="0.041633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.963796"
                                 y3="0.259649"
                                 z3="-0.30369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.413004"
                                 y3="0.052301"
                                 z3="-0.094761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.149884"
                                 y3="1.107725"
                                 z3="0.516174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.121707"
                                 y3="-1.125461"
                                 z3="-0.472057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.524291"
                                 y3="0.998889"
                                 z3="0.748924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.49884"
                                 y3="-1.249311"
                                 z3="-0.246406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.230762"
                                 y3="-0.186822"
                                 z3="0.372251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.04009"
                                 y3="-1.554764"
                                 z3="0.615379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.524484"
                                 y3="0.149519"
                                 z3="0.856872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.794109"
                                 y3="-1.064548"
                                 z3="-1.826799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.052067"
                                 y3="-2.103174"
                                 z3="-0.399484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.462715"
                                 y3="0.704928"
                                 z3="2.025607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.09677"
                                 y3="0.455962"
                                 z3="1.358867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.669589"
                                 y3="1.585427"
                                 z3="-0.571297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.320075"
                                 y3="1.187803"
                                 z3="-1.667053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.297534"
                                 y3="0.401301"
                                 z3="-1.671643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.542844"
                                 y3="-1.372826"
                                 z3="-1.832733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.033771"
                                 y3="0.072803"
                                 z3="-1.432143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.299365"
                                 y3="-0.946979"
                                 z3="0.020034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.186288"
                                 y3="-1.685252"
                                 z3="-1.588015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.221593"
                                 y3="-1.796589"
                                 z3="2.428181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.858424"
                                 y3="-2.067907"
                                 z3="1.74119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.650292"
                                 y3="-1.115616"
                                 z3="3.22198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.662926"
                                 y3="2.194925"
                                 z3="0.016018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.050726"
                                 y3="2.642827"
                                 z3="1.077182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.902944"
                                 y3="3.342353"
                                 z3="-0.54157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.63786"
                                 y3="-1.68129"
                                 z3="-1.081099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.607514"
                                 y3="2.015871"
                                 z3="0.798077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.616727"
                                 y3="-1.967423"
                                 z3="-0.962907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.067814"
                                 y3="1.825727"
                                 z3="1.220323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.023571"
                                 y3="-2.162398"
                                 z3="-0.549934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.115798"
                                 y3="0.453013"
                                 z3="1.029558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.099762"
                                 y3="-1.140701"
                                 z3="0.327418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26N3O/c1-4-18(5-2,6-3)12-11-17-15(19)13-7-9-14(16)10-8-13/h7-10,17H,4-6,11-12,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,15,16,17,18,9,5,14,19,13,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.4,19.1/rA:45O1N4NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s8;s1s3;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.120451 0.000000 2.303977 3.866065 0.000000 6.474763 10.103135 6.563153 0.000000 3.058724 1.546765 2.451680 8.627975 0.000000 5.305103 1.550128 4.478308 10.977662 2.516089 0.000000 4.900312 1.553286 4.945944 10.731671 2.514813 2.561839 0.000000 4.005043 1.559919 4.357805 10.388536 2.566064 2.531732 2.520480 0.000000 2.731690 2.628447 1.464938 7.996732 1.552668 3.120599 3.950258 3.098473 0.000000 6.600083 2.612307 5.981095 12.476299 3.929413 1.533498 3.074506 3.118117 4.583828 0.000000 5.758296 2.614186 5.393647 10.964863 3.105135 3.074376 1.533565 3.936900 4.586748 3.580072 0.000000 3.283255 2.616300 4.445500 9.738605 3.054288 3.938355 3.123874 1.533280 3.565802 4.589908 4.582101 0.000000 1.282493 4.486843 1.402739 5.725831 3.130305 5.430117 5.374910 4.695128 2.475421 6.866730 5.972811 4.303893 0.000000 2.431374 5.912087 2.478311 4.249051 4.484690 6.817485 6.701106 6.166425 3.823583 8.286730 7.149462 5.675236 1.478800 0.000000 2.849680 6.768732 3.757063 3.719214 5.443246 7.854997 7.398420 6.845544 4.959309 9.262166 7.935313 6.056472 2.484027 1.424835 0.000000 3.738685 6.718166 2.959050 3.721669 5.216833 7.394692 7.564502 7.154245 4.417874 8.914070 7.811639 6.871908 2.569719 1.425390 2.442235 0.000000 4.247619 8.123788 4.937941 2.446599 6.753278 9.174971 8.714104 8.242501 6.240221 10.607904 9.154429 7.439340 3.785710 2.462796 1.398218 2.823278 0.000000 4.894048 8.083620 4.358995 2.445700 6.572976 8.783655 8.858766 8.504421 5.818090 10.305626 9.049012 8.123303 3.844057 2.463311 2.820785 1.400983 2.458807 0.000000 5.122292 8.733044 5.205067 1.382862 7.266218 9.615301 9.398855 9.011614 6.628075 11.107922 9.683695 8.395888 4.343182 2.866189 2.454917 2.458050 1.430697 1.430849 0.000000 3.827677 2.142382 2.773966 8.720588 1.101850 2.689597 2.718897 3.493963 2.188963 4.105581 2.711482 4.074334 3.627687 4.787171 5.833911 5.292539 7.044862 6.602543 7.402409 0.000000 2.405561 2.144290 2.592126 8.131409 1.100844 3.455242 2.654468 2.797766 2.159051 4.733370 3.356900 2.700767 2.747830 4.052020 4.783717 4.997871 6.109072 6.281272 6.780954 1.796872 0.000000 5.137984 2.133741 4.128442 10.690698 2.716068 1.103081 3.481571 2.687298 2.717706 2.175634 4.091795 4.088335 5.168270 6.540303 7.643777 7.047521 8.949184 8.444216 9.330301 3.046494 3.718501 0.000000 5.621297 2.136786 4.472191 10.839374 2.617893 1.102994 2.814666 3.461920 3.317824 2.182212 2.749913 4.726207 5.545358 6.821735 7.938287 7.240457 9.192146 8.594796 9.509937 2.319214 3.611334 1.783960 0.000000 4.386639 2.131956 4.882310 10.203722 2.663806 3.477246 1.101707 2.708759 4.101205 4.089176 2.177261 2.717268 5.021742 6.280602 6.794638 7.276212 8.093738 8.506906 8.894119 3.019737 2.330485 4.252282 3.756839 0.000000 5.702240 2.140268 5.868523 11.736287 3.445801 2.817197 1.102734 2.619769 4.742473 2.753181 2.182847 3.333914 6.287535 7.659810 8.315181 8.567178 9.655652 9.877276 10.394446 3.733509 3.620378 3.762625 3.276031 1.782319 0.000000 5.067106 2.136486 5.429086 11.476718 3.478471 2.738061 2.652801 1.102731 4.119592 2.731834 4.075346 2.184943 5.793473 7.262278 7.909169 8.250034 9.306688 9.602155 10.101886 4.264184 3.740746 3.060248 3.743879 2.995953 2.276776 0.000000 4.037183 2.144798 4.128630 10.274455 2.838906 2.621554 3.450259 1.103274 2.795808 3.292406 4.728629 2.182226 4.590401 6.052244 6.828855 6.948076 8.210159 8.312232 8.897481 3.790716 3.266861 2.307230 3.601815 3.726829 3.584470 1.783248 0.000000 2.528427 2.833203 2.095847 8.237815 2.193172 3.434296 4.234134 2.697715 1.104774 4.715227 5.168342 3.015226 2.646691 4.046783 5.006506 4.826976 6.333238 6.193042 6.866006 3.099685 2.551135 2.899254 3.934239 4.295330 4.860162 3.739475 2.170087 0.000000 3.789705 2.999358 2.094875 8.555524 2.215909 2.912191 4.400121 3.604696 1.103159 4.352436 4.860975 4.395419 3.359493 4.549755 5.804498 4.865251 7.007147 6.247690 7.221516 2.504717 3.090606 2.272282 2.980572 4.784324 5.114799 4.485423 3.121349 1.798236 0.000000 6.674553 2.942242 6.325598 12.791608 4.361799 2.211978 3.491716 2.857931 4.876584 1.102159 4.333541 4.299768 7.090435 8.552018 9.444920 9.283339 10.820691 10.681285 11.411089 4.773972 5.057583 2.542716 3.119040 4.354991 2.968925 2.211352 2.943222 4.753653 4.734843 0.000000 7.048772 2.932132 6.559263 12.918537 4.296868 2.211476 2.799509 3.582807 5.238656 1.102567 3.074678 4.894433 7.369821 8.770240 9.682782 9.435603 11.021307 10.805722 11.560524 4.343416 4.970120 3.114630 2.561861 3.846778 2.281875 3.069026 4.034814 5.449582 5.122361 1.794245 0.000000 7.388664 3.530073 6.495388 13.035548 4.658473 2.144634 4.068852 4.086581 5.120199 1.104444 4.322121 5.597473 7.520361 8.899254 9.969576 9.391352 11.286381 10.777844 11.680624 4.697119 5.574610 2.482904 2.478339 5.117526 3.802099 3.745855 4.059048 5.316071 4.660372 1.771529 1.773036 0.000000 5.364963 2.942697 4.831214 10.092204 2.847065 3.489152 2.212513 4.369456 4.288280 4.331556 1.102498 4.866000 5.404509 6.444557 7.258549 7.007086 8.404363 8.188896 8.846497 2.177310 3.022669 4.355286 2.963000 2.545151 3.119889 4.746746 5.068258 5.034012 4.599257 5.128847 3.999211 4.993160 0.000000 6.487396 2.939767 5.817556 11.640149 3.580951 2.807374 2.214269 4.312910 4.893903 3.078922 1.102843 5.241433 6.595248 7.793565 8.701626 8.334816 9.920946 9.600991 10.353944 3.077949 4.100506 3.856169 2.287781 3.117292 2.563766 4.327829 4.958053 5.515828 4.924341 4.004263 2.509017 3.604616 1.795769 0.000000 6.461585 3.530668 6.329955 11.571338 4.068623 4.070314 2.142023 4.660514 5.594226 4.326057 1.104431 5.121226 6.770501 7.890181 8.550285 8.605229 9.734480 9.785407 10.325640 3.714885 4.118856 5.121116 3.801072 2.481134 2.477981 4.656711 5.565776 6.122873 5.939067 4.998721 3.605598 5.081321 1.770599 1.772827 0.000000 2.192259 2.928572 3.624400 8.642446 2.771004 4.290220 3.593176 2.213585 3.036939 5.227552 4.880191 1.104244 3.278288 4.606117 4.959365 5.844304 6.344234 7.063922 7.302229 3.815974 2.215827 4.308373 4.935007 3.081847 4.076582 3.123532 2.567716 2.489739 4.020093 5.069996 5.600727 6.171669 4.917332 5.599925 5.492015 0.000000 3.809064 2.953274 5.102952 10.092337 3.473747 4.381145 2.875540 2.210069 4.324220 4.895665 4.297431 1.103289 4.868545 6.159271 6.412397 7.395882 7.758297 8.596311 8.779914 4.342167 2.931644 4.767636 5.070281 2.196519 3.007993 2.540924 3.117767 3.956534 5.183318 4.669078 4.955595 5.972210 4.643577 5.089174 4.613530 1.803517 0.000000 3.857082 3.531661 5.181506 10.232599 4.051315 4.664837 4.086845 2.137405 4.307949 5.126407 5.590321 1.105227 4.950892 6.267646 6.538280 7.500841 7.894366 8.715326 8.913323 5.105370 3.748330 4.676191 5.567265 3.722869 4.093383 2.491728 2.466332 3.536127 5.074435 4.613584 5.499949 6.095261 5.943878 6.189169 6.090240 1.779084 1.769614 0.000000 3.229254 4.571070 1.018766 6.336219 3.150355 4.941711 5.639794 5.215406 2.155401 6.464973 5.878311 5.430995 2.116091 2.670082 4.079234 2.617131 5.063269 3.973724 5.043849 3.172611 3.432685 4.536385 4.757941 5.671012 6.588419 6.253028 4.923443 2.903735 2.327139 6.907296 7.062351 6.842951 5.217635 6.190632 6.841128 4.639216 6.079624 6.169714 0.000000 2.479158 6.499495 4.041273 4.612941 5.331057 7.722956 7.039042 6.401746 5.005573 9.041347 7.723569 5.419875 2.645754 2.165780 1.094698 3.427186 2.170415 3.915287 3.451755 5.863705 4.534328 7.573621 7.921534 6.330330 7.880596 7.417324 6.472934 4.894461 5.969079 9.133521 9.418934 9.834770 7.153361 8.561947 8.267845 4.345151 5.699706 5.824033 4.591279 0.000000 4.125303 6.473822 2.686742 4.581881 4.982264 6.935506 7.411559 7.041938 4.076161 8.462771 7.559087 6.998077 2.850719 2.207819 3.453762 1.097651 3.920226 2.138085 3.433128 4.934290 4.994263 6.531486 6.693929 7.282327 8.411983 8.115818 6.759948 4.629752 4.290941 8.900215 9.027966 8.829692 6.753861 7.949850 8.429022 6.049700 7.585275 7.670594 2.002937 4.355202 0.000000 4.888986 8.853017 5.893783 2.690183 7.552022 9.995557 9.353474 8.872144 7.124733 11.385930 9.846020 7.922630 4.649535 3.452898 2.165596 3.919310 1.096036 3.454111 2.190007 7.894047 6.811766 9.806749 10.061425 8.641447 10.257398 9.903770 8.893850 7.135132 7.953156 11.547879 11.761860 12.118933 9.126575 10.675293 10.348899 6.847592 8.160811 8.302855 6.100836 2.503502 5.016205 0.000000 5.864263 8.788241 5.018570 2.688542 7.265075 9.351489 9.592885 9.300657 6.459810 10.882660 9.673350 9.036641 4.733785 3.453568 3.916758 2.167577 3.453990 1.095993 2.190035 7.184879 7.085273 8.977034 9.077078 9.320516 10.626412 10.392497 9.060256 6.912825 6.736973 11.315442 11.402236 11.267929 8.774150 10.144555 10.435838 8.000988 9.535825 9.650492 4.443879 5.011227 2.449788 4.363589 0.000000 6.894117 10.670627 7.266412 1.017103 9.234411 11.636488 11.235327 10.874335 8.665865 13.111297 11.521680 10.102221 6.297783 4.851900 4.052244 4.549636 2.663202 3.372604 2.096378 9.382590 8.647335 11.379272 11.545452 10.628288 12.217007 11.947403 10.803660 8.836476 9.300456 13.383411 13.525743 13.724772 10.671387 12.257383 12.070965 9.007081 10.399796 10.544758 7.139594 4.777105 5.483618 2.472847 3.703051 0.000000 7.193756 10.651195 7.001685 1.017019 9.143934 11.422892 11.316998 11.018742 8.457843 12.941713 11.464021 10.471134 6.325295 4.854605 4.548910 4.057624 3.374695 2.665683 2.098823 9.153757 8.736281 11.105083 11.216864 10.856156 12.343768 12.114334 10.861531 8.768614 8.911497 13.306327 13.404052 13.434454 10.553377 12.077114 12.101359 9.381262 10.858620 10.995774 6.635686 5.510513 4.737722 3.704833 2.474708 1.741603 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H26N3O(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.637826"
                                 y3="1.361216"
                                 z3="-0.2981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.236063"
                                 y3="0.002816"
                                 z3="0.056654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.438307"
                                 y3="-0.889323"
                                 z3="-0.749295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.854196"
                                 y3="-0.270609"
                                 z3="0.487044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.767924"
                                 y3="-0.453288"
                                 z3="0.227001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.031851"
                                 y3="-1.133786"
                                 z3="-0.634543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.816628"
                                 y3="0.323906"
                                 z3="1.461127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.333153"
                                 y3="1.292936"
                                 z3="-0.814845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.974791"
                                 y3="-0.698451"
                                 z3="-1.085102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.542741"
                                 y3="-0.906601"
                                 z3="-0.765749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.921581"
                                 y3="-0.863501"
                                 z3="2.425943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.453944"
                                 y3="2.464279"
                                 z3="-0.361092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.220876"
                                 y3="0.224472"
                                 z3="-0.41059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.67071"
                                 y3="0.031638"
                                 z3="-0.192308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.430728"
                                 y3="1.160071"
                                 z3="0.230971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.358366"
                                 y3="-1.201716"
                                 z3="-0.386473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.807394"
                                 y3="1.069394"
                                 z3="0.458083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.737453"
                                 y3="-1.308389"
                                 z3="-0.164003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.492731"
                                 y3="-0.171674"
                                 z3="0.265838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.789381"
                                 y3="-1.374726"
                                 z3="0.830793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.248761"
                                 y3="0.338374"
                                 z3="0.788781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.577916"
                                 y3="-1.25521"
                                 z3="-1.632535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.824724"
                                 y3="-2.048317"
                                 z3="-0.053744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.160101"
                                 y3="1.102296"
                                 z3="1.88165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.808062"
                                 y3="0.774294"
                                 z3="1.287259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.399379"
                                 y3="1.574146"
                                 z3="-0.80485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.073453"
                                 y3="0.986397"
                                 z3="-1.842368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.061154"
                                 y3="0.179249"
                                 z3="-1.750466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.331052"
                                 y3="-1.593959"
                                 z3="-1.621855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.796408"
                                 y3="-0.036169"
                                 z3="-1.39245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.0502"
                                 y3="-0.806588"
                                 z3="0.207974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.973247"
                                 y3="-1.794061"
                                 z3="-1.262614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.943214"
                                 y3="-1.305988"
                                 z3="2.675955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.594567"
                                 y3="-1.659248"
                                 z3="2.065196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.349868"
                                 y3="-0.485664"
                                 z3="3.371235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.375981"
                                 y3="2.224865"
                                 z3="-0.36658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.740143"
                                 y3="2.85728"
                                 z3="0.629305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.610892"
                                 y3="3.286721"
                                 z3="-1.082538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.85797"
                                 y3="-1.810721"
                                 z3="-0.862401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.904434"
                                 y3="2.10958"
                                 z3="0.371723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.834851"
                                 y3="-2.103711"
                                 z3="-0.728783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.36893"
                                 y3="1.952777"
                                 z3="0.783055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.245688"
                                 y3="-2.265969"
                                 z3="-0.325051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.396295"
                                 y3="0.53688"
                                 z3="0.784683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.348777"
                                 y3="-1.148174"
                                 z3="0.347056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26N3O/c1-4-18(5-2,6-3)12-11-17-15(19)13-7-9-14(16)10-8-13/h7-10,17H,4-6,11-12,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,15,16,17,18,9,5,14,19,13,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.4,19.1/rA:45O1N4NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s8;s1s3;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9674282 0.1284824 0.1248418</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= 13861 NPrTT= 69112 LenC2= 11733 LenP2D= 36834.</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= 242 RedAO= T EigKep= 5.64D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 233 233 233 233 233 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-824.971289748571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.093131294657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121841546087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.163497797949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070366503292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.562335421403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.601162376546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.337362215493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.775026794090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.375713820399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038351604906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379022106458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003308286059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379112395005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090288547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379177151340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064756335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379186215853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009064513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379166940405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019275448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379166983663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379167296869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379167530529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379167564310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379167564846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379167564970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.379167564982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-825.379167565</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.210776961498e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.800477657648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.704590104917e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654882.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197644 IEndB=      197644 NGot=   939524096 MDV=   507043547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043547 LenY=   506984542</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523400 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=439470350.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.93D+02 2.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.02D+02 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.19D-01 9.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.40D-04 1.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 9.96D-09 8.11D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 6.10D-13 7.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.28D-16 2.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 609 with 138 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 201.51 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">304.690 -4.088 171.803 17.825 8.701 128.037</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">509.729 -28.444 338.077 45.941 27.373 207.464</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">PT3740S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 15:52:42 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.82445 -14.25246 -14.13019 -14.09742 -10.09436 -10.08958 -10.08566 -10.08104 -10.07581 -10.06769 -10.04311 -10.02912 -10.02731 -10.00379 -10.00167 -9.99505 -9.98887 -9.98831 -9.98416 -1.05066 -1.03872 -0.94614 -0.93138 -0.85410 -0.84732 -0.84382 -0.83179 -0.79294 -0.76298 -0.76077 -0.73173 -0.72386 -0.70406 -0.66435 -0.64965 -0.64258 -0.63158 -0.61462 -0.59211 -0.58701 -0.57486 -0.56213 -0.55960 -0.55700 -0.53830 -0.52632 -0.51903 -0.51415 -0.49478 -0.48667 -0.48286 -0.48111 -0.47887 -0.47143 -0.46891 -0.46712 -0.46065 -0.45918 -0.45449 -0.45044 -0.44771 -0.44116 -0.43790 -0.42626 -0.42006 -0.41847 -0.38429 -0.35628 -0.32329 -0.31078 -0.30179 -0.26370</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.15161 -0.11980 -0.10205 -0.07214 -0.06508 -0.06193 -0.05840 -0.05690 -0.05337 -0.05259 -0.04271 -0.03500 -0.02088 -0.01755 -0.00749 -0.00008 0.00185 0.00958 0.01572 0.02017 0.02672 0.02764 0.03161 0.03362 0.03646 0.04218 0.04615 0.05811 0.06303 0.06663 0.07062 0.07592 0.07756 0.08373 0.08645 0.09400 0.09977 0.10314 0.10679 0.11282 0.12422 0.13443 0.13496 0.14770 0.15915 0.16665 0.16868 0.17186 0.18120 0.18792 0.19321 0.19395 0.19882 0.20205 0.20905 0.21600 0.21780 0.22528 0.23088 0.24201 0.24519 0.24948 0.25097 0.27406 0.27916 0.28132 0.28578 0.29150 0.29708 0.30220 0.30595 0.31376 0.31907 0.32425 0.33018 0.33719 0.34299 0.35004 0.35444 0.36785 0.38438 0.38490 0.39920 0.41318 0.41750 0.42696 0.44746 0.45018 0.45312 0.48008 0.51391 0.52519 0.53687 0.55784 0.57464 0.57819 0.60216 0.61348 0.63062 0.64590 0.65254 0.69946 0.70988 0.71302 0.72615 0.74802 0.77626 0.78255 0.79544 0.80273 0.82341 0.83562 0.84097 0.85551 0.85660 0.86134 0.87818 0.89294 0.90349 0.90809 0.92204 0.92924 0.94769 0.95335 0.96463 0.97490 0.98151 0.98800 1.00817 1.01811 1.02952 1.04530 1.06026 1.09241 1.10751 1.12261 1.13165 1.15079 1.16002 1.16712 1.20719 1.21852 1.24038 1.26372 1.27119 1.32061 1.34386 1.36523 1.39794 1.48032 1.64520 22.20002 22.32337 22.41362 22.41483 22.42317 22.44334 22.48758 22.49415 22.50239 22.50407 22.50904 22.53568 22.59901 22.63101 22.69855 31.33457 31.40311 31.40518 41.48810</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.323935 -0.111877 -0.409898 -0.673201 -0.334232 -0.290434 -0.292823 -0.294846 -0.424129 -0.709911 -0.707868 -0.732701 0.193564 0.276288 -0.334779 -0.311684 -0.409022 -0.425973 0.510489 0.250994 0.323652 0.255678 0.258383 0.264733 0.255350 0.245014 0.246786 0.259934 0.245762 0.246485 0.241997 0.263833 0.246149 0.238340 0.266649 0.319820 0.226600 0.254663 0.317468 0.272117 0.189306 0.235094 0.231959 0.326068 0.324140</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.323935 -0.111877 -0.092429 -0.022993 0.240414 0.223627 0.227260 0.196954 0.081567 0.042404 0.043270 0.068382 0.193564 0.276288 -0.062662 -0.122378 -0.173928 -0.194014 0.510489</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.83547945e+00 -1.40220213e+00 2.11344764e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.04689797e+02 -4.08802874e+00 1.71803444e+02 1.78253794e+01 8.70104770e+00 1.28036995e+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">-21.4965 -6.0331 -0.0008 0.0004 0.0006 2.0583 6.0701 27.6504 41.3457</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">-7.3121 27.4050 41.1750 57.0587 76.4036 103.4954 113.4655 116.0471 140.0856 149.3145 164.3901 214.9196 229.0240 235.8195 269.6940 281.2483 299.2148 302.1803 313.6387 337.3886 360.6630 367.5638 374.1370 396.2034 400.0607 436.2502 439.7827 469.4979 475.0162 489.0889 493.8283 516.9963 560.7166 612.2920 634.0322 677.5850 688.6311 741.6411 757.3685 769.0180 791.8133 795.5861 804.0024 816.4780 833.6982 847.9593 865.4961 871.1244 920.3836 933.3956 989.9671 990.1191 1010.3629 1016.2881 1021.9558 1024.9523 1036.7001 1043.3718 1074.5971 1075.6911 1113.6271 1129.9225 1140.9571 1151.0423 1160.5514 1168.3530 1186.8923 1200.6714 1250.0559 1283.5912 1288.1810 1290.0168 1312.4395 1315.3081 1332.0958 1337.7983 1342.9818 1356.1916 1369.0067 1373.5269 1383.5193 1387.5913 1412.7329 1415.7847 1427.3098 1438.6410 1457.5872 1463.6912 1469.1029 1472.5246 1476.1681 1477.8795 1485.0641 1487.2163 1488.6096 1492.3875 1497.3485 1514.1771 1522.0330 1548.6484 1584.7839 1635.1989 1653.1463 2986.2807 3005.0521 3006.8839 3008.5016 3031.7329 3036.6717 3043.2578 3045.7885 3076.9144 3080.9646 3085.7754 3089.4084 3094.7958 3095.3209 3097.5849 3109.1903 3109.7553 3116.9520 3121.8530 3123.6772 3135.2071 3143.7652 3165.8067 3552.8497 3583.7134 3689.9293</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">3.2950 4.1246 5.0114 4.1695 1.7219 2.2545 3.9566 3.6132 4.0633 2.5061 2.7796 1.7852 1.3154 1.6874 2.0248 2.1890 2.7941 2.9633 1.9222 2.0024 3.0840 2.7854 2.9600 3.0818 2.7558 1.0688 2.8050 1.6007 2.7618 1.2246 3.8618 2.0994 2.8524 5.0405 6.9081 3.1840 3.5392 1.5328 4.4943 1.4507 1.3855 1.7948 1.4263 1.7643 3.1549 1.6753 1.7922 2.0534 2.6326 1.4108 1.6790 2.3716 1.9405 2.2310 2.2298 1.7362 2.7639 3.2751 1.9241 1.8206 2.2269 1.7279 1.3114 2.3720 1.9433 2.0136 1.8969 1.1651 1.2947 1.1162 1.2362 1.8062 1.1853 1.4066 1.2585 1.1747 2.6079 1.2551 1.2931 1.2810 1.2545 3.6302 1.2175 1.1868 1.1723 1.4828 2.6395 1.0674 1.1203 1.0748 1.5978 1.0783 1.0567 1.0590 1.0593 1.0647 1.0786 1.0571 3.2460 4.8572 5.5050 3.7064 1.3573 1.0387 1.0377 1.0381 1.0593 1.0603 1.0598 1.0612 1.0587 1.1034 1.1002 1.1010 1.1037 1.0998 1.0975 1.1004 1.0881 1.1035 1.1030 1.1041 1.1079 1.0894 1.0956 1.0957 1.0457 1.0783 1.1040</array>
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                        x3="2.607514"
                        y3="2.015871"
                        z3="0.798077"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.616727"
                        y3="-1.967423"
                        z3="-0.962907"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.067814"
                        y3="1.825727"
                        z3="1.220323"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.023571"
                        y3="-2.162398"
                        z3="-0.549934"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.115798"
                        y3="0.453013"
                        z3="1.029558"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.099762"
                        y3="-1.140701"
                        z3="0.327418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.1799999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26N3O/c1-4-18(5-2,6-3)12-11-17-15(19)13-7-9-14(16)10-8-13/h7-10,17H,4-6,11-12,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,15,16,17,18,9,5,14,19,13,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.4,19.1/rA:45O1N4NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s8;s1s3;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
