<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200795</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.39524"
                        y3="-2.24527"
                        z3="0.0984"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.09551"
                        y3="-0.3951"
                        z3="0.44649"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.14786"
                        y3="1.74409"
                        z3="-0.10352"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.08606"
                        y3="0.25135"
                        z3="0.46169"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.28705"
                        y3="0.45249"
                        z3="0.77333"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.07964"
                        y3="0.77731"
                        z3="-0.51169"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.26812"
                        y3="-1.78316"
                        z3="0.11132"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0092"
                        y3="-2.50081"
                        z3="-0.18577"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.19488"
                        y3="-0.42484"
                        z3="0.17247"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17474"
                        y3="-1.83574"
                        z3="-0.15831"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.47875"
                        y3="0.3132"
                        z3="0.20307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.74571"
                        y3="3.14899"
                        z3="-0.40737"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.4503"
                        y3="1.41716"
                        z3="-0.75335"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.13082"
                        y3="-3.94859"
                        z3="-0.50222"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.35803"
                        y3="0.22293"
                        z3="-0.8883"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.81964"
                        y3="1.09542"
                        z3="1.31715"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.57555"
                        y3="0.90654"
                        z3="-0.85625"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.04051"
                        y3="1.77544"
                        z3="1.34061"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.91957"
                        y3="1.68067"
                        z3="0.25741"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.93097"
                        y3="-0.11503"
                        z3="1.48577"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.95934"
                        y3="1.38418"
                        z3="1.28683"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.40314"
                        y3="1.1678"
                        z3="-1.29967"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.51659"
                        y3="-0.16508"
                        z3="-0.91383"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.12174"
                        y3="-2.33465"
                        z3="-0.36764"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.78372"
                        y3="3.36632"
                        z3="0.08441"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.49352"
                        y3="3.83212"
                        z3="0.02715"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.64581"
                        y3="3.38243"
                        z3="-1.47738"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.22028"
                        y3="2.11018"
                        z3="-0.37723"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.75605"
                        y3="0.40179"
                        z3="-0.44945"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.44811"
                        y3="1.46679"
                        z3="-1.85161"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18709"
                        y3="-4.26871"
                        z3="-0.55843"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.34831"
                        y3="-4.56993"
                        z3="0.26901"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.33387"
                        y3="-4.19804"
                        z3="-1.46625"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.08795"
                        y3="-0.36919"
                        z3="-1.76089"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.1291"
                        y3="1.1755"
                        z3="2.15686"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.25746"
                        y3="0.83852"
                        z3="-1.70248"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.30517"
                        y3="2.38203"
                        z3="2.20557"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.86992"
                        y3="2.2110"
                        z3="0.27891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 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">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19N3O/c1-12-11-14(13-7-5-4-6-8-13)16-18(15(12)19)10-9-17(2)3/h4-8,11H,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,19,17,18,15,16,6,5,10,8,11,9,7,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:38O1NNN2CCC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s1s2;s7;s4;s8s9;s9;s3;s3;s8;s11;s11;s15;s16;s17s18;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/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-10285.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=000200795.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200795</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 4 5 7 6 12 13 9 6 20 21 22 23 8 10 14 10 11 24 15 16 25 26 27 28 29 30 31 32 33 17 34 18 35 19 36 19 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2182 1.3469 1.4983 1.4383 1.4974 1.4926 1.4918 1.3305 1.5443 1.1155 1.1132 1.1095 1.1139 1.4792 1.3582 1.4869 1.4493 1.4812 1.0907 1.4044 1.4033 1.102 1.1021 1.0997 1.1021 1.1031 1.0994 1.1051 1.1002 1.0989 1.3967 1.0885 1.3977 1.0901 1.3992 1.0889 1.3982 1.0891 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">4 4 5 6 6 12 2 2 2 2 6 6 20 3 3 3 5 5 22 1 1 2 7 7 10 4 4 10 8 8 9 9 9 15 3 3 3 25 25 26 3 3 3 28 28 29 8 8 8 31 31 32 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">5 7 7 12 13 13 9 6 20 21 20 21 21 5 22 23 22 23 23 2 8 8 10 14 14 10 11 11 9 24 24 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">115.0657 124.8241 120.0866 111.1 111.2594 110.66 118.9918 110.2193 108.0944 109.8756 110.0102 111.0321 107.5259 105.968 113.6605 111.3942 110.6124 108.8915 106.2925 118.6572 126.9586 114.3842 120.0153 116.4554 123.5293 122.193 117.6854 120.121 119.5652 121.9374 118.4937 119.6427 120.3118 120.0451 109.2666 108.6837 114.9832 107.1045 108.2415 108.2807 108.8748 108.8865 115.057 106.9267 108.2968 108.5009 111.7795 111.4125 111.9095 106.756 107.0855 107.6149 119.7671 120.1692 120.0607 119.7832 119.9072 120.3084 120.224 119.8339 119.9418 120.211 119.7739 120.015 119.9676 119.9942 120.038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 7 4 4 4 7 7 7 4 4 5 5 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 2 2 2 2 2 20 20 20 21 21 21 1 1 2 2 7 7 14 14 7 7 7 10 10 10 4 4 11 11 4 4 10 10 9 9 16 16 9 9 15 15 11 11 34 34 11 11 35 35 15 15 36 36 16 16 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 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="87">4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 14 14 10 10 10 10 11 11 11 11 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="87">9 9 6 20 21 6 20 21 1 8 1 8 5 22 23 5 22 23 25 26 27 25 26 27 28 29 30 28 29 30 10 11 3 22 23 3 22 23 3 22 23 10 14 10 14 9 24 9 24 31 32 33 31 32 33 8 24 8 24 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-179.4864 -1.2618 104.4594 -135.2773 -18.2129 -73.8562 46.4071 163.4715 -178.0321 1.9897 0.1093 -179.869 98.337 -23.3413 -143.3818 -137.8888 100.4329 -19.6076 -55.9957 -172.5535 65.9215 179.889 63.3312 -58.1938 176.3968 60.1547 -61.8618 -59.5792 -175.8214 62.1622 -0.0303 -179.7613 -173.7999 -50.1858 66.2699 67.0976 -169.2883 -52.8326 -51.8091 71.805 -171.7393 178.5186 -1.5765 -1.5053 178.3996 0.4319 179.7128 -179.466 -0.1851 5.1874 -114.1637 125.3005 -174.9114 65.7375 -54.7982 0.4116 -178.894 -179.8638 0.8306 -129.8871 50.3388 50.3761 -129.3979 -179.3313 1.2995 0.4433 -178.9258 179.2968 -1.1124 -0.4763 179.1145 -0.0834 -179.9077 179.2865 -0.5379 0.1496 -179.9653 -179.4396 0.4455 -0.243 179.9311 179.5811 -0.2447 0.2098 -179.9644 -179.6751 0.1507</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">203</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10099 LenP2D= 32085.</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= 228 RedAO= T EigKep= 9.52D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 24 out of a maximum of 203</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="108">0.00095 0.00204 0.00232 0.00306 0.00406 0.00459 0.00490 0.01057 0.01232 0.01432 0.01524 0.01628 0.01806 0.01918 0.01993 0.02045 0.02072 0.02097 0.02108 0.02112 0.02116 0.02119 0.02133 0.02299 0.03734 0.04270 0.04577 0.05302 0.05402 0.06831 0.06877 0.07114 0.07237 0.07346 0.07490 0.08611 0.09119 0.12576 0.12796 0.14762 0.14976 0.15556 0.15907 0.15993 0.15996 0.16000 0.16005 0.16011 0.16027 0.16041 0.16094 0.16107 0.16165 0.16205 0.17972 0.18522 0.20532 0.21909 0.22033 0.22256 0.22390 0.22802 0.23883 0.24341 0.24825 0.24991 0.25467 0.25988 0.27213 0.29049 0.30706 0.32058 0.32181 0.32229 0.32430 0.32541 0.33017 0.33095 0.33293 0.33326 0.33440 0.33462 0.33509 0.33668 0.33727 0.33743 0.33830 0.33839 0.34493 0.34774 0.34858 0.34924 0.34946 0.34973 0.35256 0.35623 0.38731 0.38789 0.41655 0.42884 0.45433 0.45766 0.46761 0.47315 0.49019 0.53960 0.55078 0.84096</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.99296685D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00072191 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="193">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="193">2.40712 2.59337 2.79831 2.70274 2.78978 2.78887 2.78946 2.55495 2.92992 2.08054 2.07973 2.11515 2.08650 2.77722 2.61702 2.84458 2.72820 2.81479 2.06765 2.68674 2.68956 2.08608 2.08755 2.11670 2.08857 2.08595 2.11564 2.08950 2.08928 2.08366 2.66800 2.06960 2.66152 2.06706 2.67024 2.07054 2.67555 2.07069 2.07026 2.00829 2.20649 2.06777 1.97963 1.98147 1.96130 2.05629 1.94448 1.89422 1.86307 1.89505 1.94295 1.92361 1.93375 1.96202 1.89994 1.90207 1.88304 1.88065 2.10534 2.18413 1.99371 2.08179 2.03382 2.16746 2.11158 2.02681 2.14480 2.11616 2.08082 2.08601 2.12203 2.09534 2.06581 1.92848 1.91360 1.97220 1.87828 1.88162 1.88678 1.91129 1.91429 1.98257 1.88354 1.88146 1.88797 1.92787 1.92573 1.95084 1.84400 1.90553 1.90670 2.10777 2.10497 2.07028 2.10843 2.06737 2.10738 2.10060 2.08720 2.09537 2.10095 2.08860 2.09363 2.08279 2.09944 2.10095 -3.12168 -0.01928 1.67677 -2.52082 -0.44774 -1.42895 0.65665 2.72973 -3.10772 0.03117 -0.00652 3.13237 1.40099 -0.73195 -2.81420 -2.61543 1.53481 -0.54744 -0.95375 -3.02118 1.15612 3.05256 0.98513 -1.12075 3.02429 0.96038 -1.15451 -0.98295 -3.04687 1.12143 -0.00001 3.14018 -3.07970 -0.91214 1.12527 1.11838 -2.99724 -0.95983 -1.00222 1.16534 -3.08043 3.11424 -0.01177 -0.02451 3.13267 0.00898 -3.11103 3.13371 0.01371 1.02550 -1.00692 -3.13230 -2.09966 2.15111 0.02572 0.00435 3.12429 -3.13575 -0.01581 2.90410 -0.23221 -0.23892 2.90796 3.14147 -0.02018 -0.00532 3.11621 3.14079 0.00065 0.00431 -3.13583 0.00177 3.13778 -3.12015 0.01585 0.00026 3.13814 3.14036 -0.00494 0.00288 -3.14018 -3.13310 0.00703 -0.00389 3.13917 3.14142 0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="193">0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="193">0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00006 -0.00005 -0.00005 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00013 -0.00005 0.00000 -0.00002 -0.00002 0.00016 0.00015 0.00014 -0.00008 0.00007 -0.00027 -0.00012 0.00007 0.00011 0.00011 0.00005 0.00009 0.00009 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00005 -0.00001 0.00017 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 -0.00005 0.00000 -0.00003 -0.00004 0.00012 0.00005 -0.00003 -0.00010 -0.00002 0.00000 0.00005 0.00008 -0.00062 -0.00060 -0.00064 -0.00069 -0.00068 -0.00072 0.00004 0.00002 -0.00015 -0.00018 -0.00086 -0.00081 -0.00068 -0.00062 -0.00001 -0.00010 -0.00007 -0.00016 0.00001 -0.00006 0.00007 0.00000 0.00002 -0.00002 0.00011 0.00007 -0.00002 -0.00006 0.00005 0.00001 0.00002 -0.00002 0.00007 0.00002 -0.00003 0.00002 0.00001 0.00006</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="193">0.00007 0.00002 -0.00001 -0.00004 -0.00004 -0.00009 -0.00002 0.00007 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00007 0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00004 0.00004 0.00001 -0.00006 0.00005 -0.00001 -0.00008 0.00006 0.00004 -0.00002 -0.00001 0.00006 -0.00003 -0.00001 0.00002 -0.00006 0.00001 0.00005 -0.00001 0.00009 -0.00008 -0.00004 -0.00005 0.00008 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00003 0.00004 0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00016 0.00006 0.00023 0.00014 0.00021 0.00032 0.00023 0.00029 -0.00009 0.00000 -0.00018 -0.00010 -0.00063 -0.00057 -0.00062 -0.00051 -0.00045 -0.00051 -0.00016 -0.00015 -0.00012 -0.00028 -0.00027 -0.00023 -0.00017 -0.00017 -0.00017 -0.00007 -0.00006 -0.00006 -0.00009 0.00035 -0.00024 -0.00029 -0.00029 -0.00022 -0.00027 -0.00027 -0.00026 -0.00030 -0.00031 0.00007 0.00005 -0.00002 -0.00004 -0.00002 0.00004 0.00000 0.00006 -0.00077 -0.00083 -0.00082 -0.00079 -0.00085 -0.00084 0.00008 0.00002 -0.00040 -0.00046 -0.00114 -0.00099 -0.00069 -0.00054 -0.00001 -0.00015 -0.00016 -0.00030 0.00004 -0.00006 0.00018 0.00008 0.00004 0.00001 0.00018 0.00015 -0.00008 -0.00010 0.00002 0.00000 0.00006 0.00002 0.00009 0.00005 -0.00004 0.00000 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="193">2.40719 2.59339 2.79830 2.70270 2.78974 2.78877 2.78944 2.55502 2.92994 2.08055 2.07974 2.11513 2.08652 2.77715 2.61704 2.84457 2.72818 2.81483 2.06764 2.68678 2.68952 2.08609 2.08756 2.11671 2.08858 2.08596 2.11563 2.08949 2.08927 2.08367 2.66796 2.06958 2.66154 2.06705 2.67024 2.07053 2.67552 2.07068 2.07026 2.00832 2.20646 2.06777 1.97966 1.98152 1.96134 2.05630 1.94443 1.89427 1.86305 1.89497 1.94300 1.92365 1.93373 1.96202 1.90000 1.90204 1.88303 1.88067 2.10528 2.18415 1.99375 2.08178 2.03391 2.16738 2.11154 2.02676 2.14488 2.11617 2.08080 2.08601 2.12201 2.09536 2.06580 1.92853 1.91359 1.97224 1.87825 1.88161 1.88673 1.91132 1.91432 1.98259 1.88350 1.88143 1.88793 1.92789 1.92574 1.95083 1.84403 1.90548 1.90669 2.10778 2.10493 2.07031 2.10842 2.06740 2.10736 2.10059 2.08724 2.09534 2.10096 2.08860 2.09362 2.08280 2.09943 2.10095 -3.12152 -0.01922 1.67700 -2.52068 -0.44754 -1.42862 0.65688 2.73002 -3.10780 0.03117 -0.00670 3.13227 1.40037 -0.73251 -2.81482 -2.61595 1.53436 -0.54795 -0.95391 -3.02133 1.15601 3.05228 0.98486 -1.12099 3.02412 0.96021 -1.15468 -0.98302 -3.04693 1.12136 -0.00011 3.14053 -3.07994 -0.91242 1.12498 1.11816 -2.99751 -0.96010 -1.00248 1.16504 -3.08074 3.11431 -0.01172 -0.02453 3.13263 0.00896 -3.11099 3.13372 0.01377 1.02472 -1.00775 -3.13312 -2.10046 2.15026 0.02489 0.00443 3.12431 -3.13615 -0.01627 2.90296 -0.23320 -0.23960 2.90742 3.14146 -0.02034 -0.00548 3.11591 3.14082 0.00059 0.00449 -3.13574 0.00182 3.13779 -3.11997 0.01600 0.00018 3.13804 3.14038 -0.00494 0.00294 -3.14016 -3.13300 0.00708 -0.00393 3.13917 3.14140 0.00132</array>
                     </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">0.000033 0.000007 0.003563 0.000722</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.088780e-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 4 5 7 6 12 13 9 6 20 21 22 23 8 10 14 10 11 24 15 16 25 26 27 28 29 30 31 32 33 17 34 18 35 19 36 19 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2738 1.3724 1.4808 1.4302 1.4763 1.4758 1.4761 1.352 1.5504 1.101 1.1005 1.1193 1.1041 1.4696 1.3849 1.5053 1.4437 1.4895 1.0942 1.4218 1.4233 1.1039 1.1047 1.1201 1.1052 1.1038 1.1195 1.1057 1.1056 1.1026 1.4118 1.0952 1.4084 1.0938 1.413 1.0957 1.4158 1.0958 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">4 4 5 6 6 12 2 2 2 2 6 6 20 3 3 3 5 5 22 1 1 2 7 7 10 4 4 10 8 8 9 9 9 15 3 3 3 25 25 26 3 3 3 28 28 29 8 8 8 31 31 32 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">5 7 7 12 13 13 9 6 20 21 20 21 21 5 22 23 22 23 23 2 8 8 10 14 14 10 11 11 9 24 24 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">115.0668 126.4223 118.4744 113.4246 113.53 112.3745 117.8168 111.4106 108.5305 106.7458 108.5785 111.3226 110.2146 110.7957 112.4156 108.8586 108.9806 107.8903 107.7533 120.6271 125.1417 114.231 119.2775 116.5294 124.1865 120.9845 116.1274 122.8881 121.2468 119.2222 119.5195 121.5831 120.054 118.3622 110.4939 109.6411 112.9985 107.6176 107.8089 108.1044 109.5086 109.6805 113.5927 107.9188 107.7998 108.1725 110.4588 110.336 111.7747 105.6536 109.1786 109.246 120.7661 120.6058 118.6184 120.8043 118.4516 120.7441 120.3555 119.5878 120.0559 120.3757 119.6678 119.9562 119.3353 120.289 120.3757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">5 7 4 4 4 7 7 7 4 4 5 5 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 2 2 2 2 2 20 20 20 21 21 21 1 1 2 2 7 7 14 14 7 7 7 10 10 10 4 4 11 11 4 4 10 10 9 9 16 16 9 9 15 15 11 11 34 34 11 11 35 35 15 15 36 36 16 16 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 14 14 10 10 10 10 11 11 11 11 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="86">9 9 6 20 21 6 20 21 1 8 1 8 5 22 23 5 22 23 25 26 27 25 26 27 28 29 30 28 29 30 10 11 3 22 23 3 22 23 3 22 23 10 14 10 14 9 24 9 24 31 32 33 31 32 33 8 24 8 24 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-178.8589 -1.1047 96.0717 -144.4323 -25.6537 -81.8726 37.6235 156.402 -178.0591 1.7861 -0.3734 179.4718 80.2711 -41.9375 -161.2416 -149.8533 87.9381 -31.366 -54.6458 -173.1007 66.241 174.8988 56.4439 -64.2144 173.2792 55.0257 -66.1487 -56.3191 -174.5726 64.253 -0.0008 179.9192 -176.4539 -52.2616 64.4732 64.0785 -171.7292 -54.9943 -57.4231 66.7693 -176.4959 178.4329 -0.6742 -1.4042 179.4887 0.5143 -178.2487 179.5485 0.7855 58.7566 -57.6921 -179.4677 -120.3019 123.2495 1.4738 0.2493 179.0087 -179.6652 -0.9058 166.3927 -13.3044 -13.6889 166.6139 179.993 -1.1564 -0.3049 178.5457 179.9539 0.0372 0.247 -179.6696 0.1016 179.7813 -178.7715 0.9082 0.0148 179.8022 179.9295 -0.283 0.165 -179.9188 -179.5132 0.403 -0.2229 179.8611 179.9903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.395237"
                                 y3="-2.245275"
                                 z3="0.098396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.09551"
                                 y3="-0.395096"
                                 z3="0.446488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.147859"
                                 y3="1.744086"
                                 z3="-0.103519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.086062"
                                 y3="0.251345"
                                 z3="0.461693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.287047"
                                 y3="0.452489"
                                 z3="0.773325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.079636"
                                 y3="0.777313"
                                 z3="-0.511689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.268118"
                                 y3="-1.78316"
                                 z3="0.111324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.009197"
                                 y3="-2.500807"
                                 z3="-0.185772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.194879"
                                 y3="-0.424844"
                                 z3="0.172465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.174743"
                                 y3="-1.835735"
                                 z3="-0.158312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.47875"
                                 y3="0.313196"
                                 z3="0.203068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.745712"
                                 y3="3.148992"
                                 z3="-0.407372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.450301"
                                 y3="1.417164"
                                 z3="-0.753349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.130816"
                                 y3="-3.948589"
                                 z3="-0.502218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.358025"
                                 y3="0.222926"
                                 z3="-0.888304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.819642"
                                 y3="1.095422"
                                 z3="1.317148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.57555"
                                 y3="0.906539"
                                 z3="-0.856248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.04051"
                                 y3="1.775439"
                                 z3="1.340606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.919566"
                                 y3="1.68067"
                                 z3="0.257411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.930972"
                                 y3="-0.115029"
                                 z3="1.48577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.959339"
                                 y3="1.384182"
                                 z3="1.286834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.403138"
                                 y3="1.167799"
                                 z3="-1.299667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.516594"
                                 y3="-0.165083"
                                 z3="-0.913828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.121741"
                                 y3="-2.334645"
                                 z3="-0.367639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.783721"
                                 y3="3.366319"
                                 z3="0.084408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.493517"
                                 y3="3.832118"
                                 z3="0.027149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.645806"
                                 y3="3.382431"
                                 z3="-1.477379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.22028"
                                 y3="2.110184"
                                 z3="-0.377228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.756046"
                                 y3="0.401786"
                                 z3="-0.449445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.448109"
                                 y3="1.466788"
                                 z3="-1.851611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.187089"
                                 y3="-4.268713"
                                 z3="-0.558429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.348308"
                                 y3="-4.56993"
                                 z3="0.269012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.333869"
                                 y3="-4.198037"
                                 z3="-1.466245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.087948"
                                 y3="-0.369186"
                                 z3="-1.760886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.129103"
                                 y3="1.175496"
                                 z3="2.156855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.257455"
                                 y3="0.838523"
                                 z3="-1.702483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.305173"
                                 y3="2.382029"
                                 z3="2.205566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.869922"
                                 y3="2.210996"
                                 z3="0.278907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N3O/c1-12-11-14(13-7-5-4-6-8-13)16-18(15(12)19)10-9-17(2)3/h4-8,11H,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,19,17,18,15,16,6,5,10,8,11,9,7,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:38O1NNN2CCC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s1s2;s7;s4;s8s9;s9;s3;s3;s8;s11;s11;s15;s16;s17s18;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.287711 0.000000 4.362047 3.767684 0.000000 3.538635 1.346933 4.524801 0.000000 2.783014 1.498327 2.428930 2.401920 0.000000 3.158583 2.495877 1.497449 3.353470 1.544334 0.000000 1.218242 1.438350 4.558567 2.468962 2.544521 3.197775 0.000000 2.416451 2.452315 5.929115 2.828891 3.851029 4.503320 1.479245 0.000000 4.025964 2.306915 5.772805 1.330549 3.640681 4.492742 2.813381 2.426470 0.000000 3.602552 2.755952 6.414687 2.434242 4.252988 5.005261 2.458259 1.358230 1.449287 0.000000 5.505677 3.651885 6.786265 2.407419 4.801814 5.623339 4.294432 3.776200 1.481204 2.539475 0.000000 5.583700 4.507018 1.492585 4.882020 3.285251 2.465644 5.543793 6.777232 6.125190 7.008596 6.867190 0.000000 4.844827 4.867042 1.491815 5.786776 3.642459 2.467359 5.336702 6.728912 6.957625 7.404501 8.062464 2.454496 0.000000 2.896484 3.802366 6.978692 4.314581 5.064171 5.570438 2.521700 1.486944 3.824846 2.507371 5.046789 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5280766 0.1989508 0.1544125</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="N"
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                                 y3="1.653116"
                                 z3="0.058737">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 x3="0.088819"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.807407"
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                                 y3="-0.492974"
                                 z3="0.047563">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a11"
                                 x3="2.467585"
                                 y3="0.297509"
                                 z3="0.062209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.776479"
                                 y3="3.02091"
                                 z3="0.440073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.31406"
                                 y3="1.643641"
                                 z3="-0.884464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.176369"
                                 y3="-4.01697"
                                 z3="-0.787984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.7394"
                                 y3="-0.328381"
                                 z3="-0.048045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.42026"
                                 y3="1.713736"
                                 z3="0.195284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.925166"
                                 y3="0.437789"
                                 z3="-0.032358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.604088"
                                 y3="2.476563"
                                 z3="0.211988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.865287"
                                 y3="1.843718"
                                 z3="0.095835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.957278"
                                 y3="-0.415889"
                                 z3="1.416858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.91676"
                                 y3="1.057414"
                                 z3="1.502918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.328892"
                                 y3="1.358366"
                                 z3="-1.029395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.441278"
                                 y3="-0.049224"
                                 z3="-0.946567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.066936"
                                 y3="-2.377881"
                                 z3="-0.689071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.988677"
                                 y3="2.990864"
                                 z3="1.21278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.642868"
                                 y3="3.557365"
                                 z3="0.866589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.387096"
                                 y3="3.61926"
                                 z3="-0.423065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.164278"
                                 y3="2.195691"
                                 z3="-0.444136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.640065"
                                 y3="0.604325"
                                 z3="-1.063359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.078347"
                                 y3="2.110899"
                                 z3="-1.87416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.871872"
                                 y3="-4.106626"
                                 z3="-1.642878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.625554"
                                 y3="-4.615265"
                                 z3="0.026036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.797131"
                                 y3="-4.453992"
                                 z3="-1.065643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.819717"
                                 y3="-1.417676"
                                 z3="-0.128161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.442787"
                                 y3="2.19628"
                                 z3="0.285735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.895213"
                                 y3="-0.064898"
                                 z3="-0.115019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.545814"
                                 y3="3.566186"
                                 z3="0.312064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.786022"
                                 y3="2.437292"
                                 z3="0.106548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N3O/c1-12-11-14(13-7-5-4-6-8-13)16-18(15(12)19)10-9-17(2)3/h4-8,11H,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,19,17,18,15,16,6,5,10,8,11,9,7,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:38O1NNN2CCC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s1s2;s7;s4;s8s9;s9;s3;s3;s8;s11;s11;s15;s16;s17s18;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.350393 0.000000 4.430638 3.800299 0.000000 3.635294 1.372354 4.536977 0.000000 2.792745 1.480801 2.491710 2.407924 0.000000 3.312433 2.504575 1.476290 3.303933 1.550448 0.000000 1.273791 1.430231 4.581888 2.501929 2.501561 3.255257 0.000000 2.436691 2.435312 5.931974 2.858210 3.805708 4.526627 1.469643 0.000000 4.123288 2.333025 5.795821 1.352023 3.654675 4.467041 2.852888 2.465025 0.000000 3.654401 2.735757 6.406815 2.433506 4.215665 4.983957 2.463405 1.384870 1.443701 0.000000 5.609871 3.677211 6.783055 2.412535 4.815165 5.555826 4.341364 3.841122 1.489520 2.576489 0.000000 5.618411 4.453574 1.475805 4.808473 3.178273 2.467731 5.528266 6.777828 6.108900 6.993874 6.822611 0.000000 5.065367 4.929523 1.476118 5.757228 3.764166 2.469482 5.445119 6.773166 6.923488 7.380616 7.953758 2.452636 0.000000 2.891368 3.804610 6.991773 4.362590 5.030795 5.629625 2.530209 1.505286 3.876267 2.554683 5.131087 8.000041 7.645109 0.000000 6.524217 4.862638 8.162898 3.715449 6.115463 6.889134 5.258345 4.412138 2.541329 3.031864 1.421762 8.242842 9.303419 5.430142 0.000000 6.382667 4.179332 6.600579 2.812063 4.969387 5.571541 5.170563 4.980062 2.523438 3.848466 1.423252 6.337839 7.809640 6.367911 2.443272 0.000000 7.900389 6.115774 9.185008 4.867298 7.263734 7.988688 6.628994 5.821241 3.835463 4.439067 2.463397 9.089242 10.345139 6.814800 1.411844 2.820357 0.000000 7.780861 5.585152 7.827657 4.215758 6.326704 6.882859 6.556581 6.259602 3.820969 5.029395 2.462184 7.404127 9.023820 7.580090 2.820220 1.408415 2.441629 0.000000 8.458810 6.425856 9.045999 5.076023 7.362415 7.994290 7.192932 6.622243 4.342652 5.276614 2.853220 8.728367 10.228398 7.781201 2.450783 2.450498 1.413031 1.415841 0.000000 2.484318 2.107411 2.759886 3.250307 1.100973 2.168812 2.627633 4.043659 4.382603 4.708967 5.636767 3.665622 3.884864 5.055944 6.855588 5.911468 8.059895 7.271142 8.248844 0.000000 3.807988 2.084009 2.748921 2.440347 1.100547 2.203635 3.356916 4.497152 3.777361 4.636306 4.677134 2.905772 4.193436 5.833229 6.026447 4.577162 7.039386 5.844677 6.970962 1.805742 0.000000 3.931598 2.694804 2.166203 3.072496 2.187594 1.119290 3.580985 4.599929 4.132454 4.798810 5.032217 2.649320 3.002269 5.795332 6.374349 4.917375 7.379898 6.163736 7.297802 3.086584 2.583222 0.000000 2.760059 2.768032 2.110044 3.798616 2.162119 1.104129 3.008087 4.275509 4.772322 4.977810 6.004375 3.385387 2.525265 5.140797 7.242058 6.226514 8.430322 7.573575 8.583056 2.440180 3.090110 1.795988 0.000000 4.565816 3.829364 7.470959 3.410733 5.308619 6.033800 3.458311 2.143486 2.199562 1.094154 2.807606 8.035384 8.407730 2.780075 2.721856 4.200982 4.065555 5.171109 5.125303 5.790257 5.698763 5.779158 5.985764 0.000000 5.564202 4.076229 2.130110 4.251750 2.856271 2.698463 5.307774 6.495050 5.575262 6.581065 6.192638 1.103907 3.408937 7.811650 7.607502 5.650041 8.408179 6.688097 8.015501 3.413005 2.229668 2.850915 3.756297 7.615753 0.000000 6.424953 5.433038 2.119978 5.840195 4.066320 3.411767 6.459585 7.766888 7.160731 8.038111 7.863347 1.104686 2.679370 8.947501 9.284287 7.330580 10.103817 8.343196 9.692040 4.350949 3.753177 3.712794 4.211750 9.092233 1.782447 0.000000 6.132886 4.822092 2.173563 4.978895 3.771819 2.832721 5.921139 7.042206 6.182332 7.128197 6.748837 1.120111 2.798062 8.291799 8.155455 6.143189 8.908878 7.112363 8.457164 4.455612 3.526238 2.568866 3.706044 8.110667 1.797111 1.801111 0.000000 5.952936 5.825513 2.118980 6.635132 4.534078 3.412526 6.389534 7.763129 7.860028 8.373443 8.852601 2.676639 1.105223 8.635418 10.227936 8.621800 11.235459 9.794405 11.048382 4.535250 4.809169 3.969109 3.564661 9.419684 3.669075 2.426282 3.120855 0.000000 4.542383 4.920949 2.120109 5.939562 3.883690 2.690666 5.145201 6.476205 7.021111 7.264800 8.191156 3.401932 1.103839 7.161297 9.480252 8.233093 10.616723 9.517676 10.641534 3.793371 4.544675 3.396115 2.296831 8.272334 4.231576 3.665999 3.817810 1.786248 0.000000 5.585383 5.312136 2.180631 5.988355 4.328926 2.842476 5.842329 7.043675 7.067974 7.550293 7.998687 2.806894 1.119548 7.922118 9.329386 7.789060 10.308336 8.937024 10.140420 4.659870 4.744483 2.973119 2.864708 8.521071 3.830177 3.129475 2.690940 1.797611 1.800747 0.000000 2.854238 4.140333 6.856002 4.844910 5.212981 5.522492 2.807566 2.156857 4.497815 3.272863 5.784090 7.973530 7.305737 1.105715 6.171098 6.934954 7.539968 8.173930 8.446579 5.228044 6.136378 5.689060 4.852752 3.540466 7.937885 8.902505 8.216057 8.316594 6.727895 7.510362 0.000000 2.846221 4.128286 7.205415 4.846830 5.202726 5.952362 2.797921 2.155220 4.510592 3.287211 5.805529 8.271089 7.873055 1.105601 6.118471 7.025801 7.506481 8.259448 8.477774 5.000608 6.002306 6.300758 5.451879 3.573062 8.052696 9.145338 8.696850 8.791339 7.319578 8.287303 1.762005 0.000000 3.979787 4.604705 7.957335 4.905638 5.938221 6.553388 3.475458 2.170962 4.134661 2.695346 5.161321 8.891526 8.634849 1.102626 5.168474 6.501181 6.483662 7.585773 7.586836 6.046873 6.658702 6.599761 6.113941 2.462611 8.657335 9.874662 9.115814 9.647060 8.186823 8.847188 1.799843 1.800501 0.000000 6.341274 5.024947 8.569610 4.090740 6.400247 7.223046 5.124145 4.040050 2.778777 2.717303 2.192342 8.816242 9.662792 4.812525 1.095186 3.445118 2.161931 3.915009 3.432212 7.022700 6.457063 6.806176 7.434010 2.075778 8.221167 9.866910 8.797491 10.622449 9.718568 9.730103 5.615677 5.478028 4.385672 0.000000 6.037650 3.730683 5.652156 2.449657 4.242131 4.746173 4.920321 5.042418 2.710214 4.134328 2.169218 5.286263 6.879663 6.509917 3.429250 1.093839 3.914132 2.180646 3.445847 5.240557 3.750348 4.081327 5.514975 4.718343 4.596592 6.262998 5.084785 7.642000 7.383846 6.870053 6.985973 7.123386 6.816834 4.345318 0.000000 8.662685 7.027243 10.220765 5.837264 8.240083 8.989069 7.405947 6.452780 4.712304 5.083865 3.451287 10.167200 11.364812 7.275703 2.172887 3.916008 1.095681 3.437326 2.178995 8.990908 8.056316 8.396288 9.373461 4.509448 9.488110 11.186397 9.991454 12.273952 11.593526 11.324649 8.028907 7.952744 6.793988 2.477471 5.009753 0.000000 8.470305 6.193826 7.961847 4.854353 6.728489 7.180077 7.292568 7.147666 4.693099 5.984266 3.450979 7.343683 9.144683 8.518744 3.915969 2.170733 3.436293 1.095760 2.180519 7.705043 6.127951 6.417643 7.967107 6.206552 6.621318 8.207440 6.971977 9.835445 9.749091 9.015186 9.066961 9.187941 8.589331 5.010759 2.509991 4.345900 0.000000 9.553396 7.502161 9.995572 6.144311 8.393207 8.995597 8.288144 7.703985 5.438178 6.348880 3.948754 9.586097 11.172457 8.832202 3.444054 3.443800 2.181371 2.184833 1.095536 9.289932 7.949010 8.264761 9.614305 6.136000 8.861463 10.516366 9.264104 11.965421 11.631161 11.048269 9.497942 9.531702 8.587949 4.333846 4.353605 2.514353 2.516977 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5069430 0.2056656 0.1506630</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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10091 LenP2D= 32028.</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= 228 RedAO= T EigKep= 9.16D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38.</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">-820.952029649665</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.757808609048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.194221040617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.188774197087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.430965588039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.288462823342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099688626255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.334247783923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045784960581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.341762858253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007515074330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342698244019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000935385766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342769415260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071171241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342798844973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029429713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342928922888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130077915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342927054700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001868188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342929684189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002629489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342929635134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342929769178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342929775300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342929775633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342929775695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.342929775640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-821.342929776</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">8.178656429982e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.629321938093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.631273216565e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 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">8.94738228e-01 2.59004606e-01 -5.18304398e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068237425 -0.035873175 -0.002071304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005064334 -0.000444063 0.005422713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001843915 0.001095741 -0.022157382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007769358 0.019898194 0.006740104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333196 -0.010283445 0.002833126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006842542 -0.004198956 0.009976998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056798669 0.033042922 0.003200625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022867761 -0.004766279 0.000617010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009913644 -0.012717466 -0.005210751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013397135 0.022127141 0.001307008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012290858 -0.004438191 0.000160322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002324349 -0.003692647 0.016826635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898223 -0.000916253 0.016395123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007445271 -0.015175529 -0.002881592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001152858 -0.004696059 -0.002895212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003955428 0.003452834 0.005510144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006969808 -0.000927476 -0.008380206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000954520 0.005906146 0.008712347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009673333 0.005058789 -0.000424976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002312410 0.003117694 -0.007772248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003591018 -0.007795487 -0.006387955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001449931 0.003840714 -0.000054562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166280 0.005687437 0.004245616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002191808 -0.002245542 -0.000390327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002011368 0.000252291 0.000098109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001488693 0.001621480 0.000260070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000537449 -0.000769291 -0.010676500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001515633 0.002114849 0.000103951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277777 -0.001074099 -0.000685455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002209969 0.001245246 -0.010300988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000791984 0.003242523 0.000912294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002889200 -0.002221722 0.002297874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003533872 -0.000763024 -0.003096072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001730806 -0.002706509 -0.003989716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002726304 -0.000751673 0.001765117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002930043 -0.000015094 -0.003722867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001352979 0.002407919 0.003647611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004355493 0.002360060 0.000065316</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068237425</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011571241</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">-821.359416055729</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359440251933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024196204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359439779887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000472047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359440342058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359440385087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359440390857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359440392677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359440392714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359440392730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-821.359440393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.172482082392e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.615894994029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.624796269187e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 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="228">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.733196 -14.085343 -14.048212 -13.989928 -10.001420 -9.959122 -9.941059 -9.931478 -9.930010 -9.927451 -9.919945 -9.914905 -9.913489 -9.912643 -9.911579 -9.910256 -9.908623 -9.907658 -9.900109 -0.973132 -0.923751 -0.836194 -0.804644 -0.775046 -0.753794 -0.701615 -0.681216 -0.672350 -0.657466 -0.635634 -0.615147 -0.595059 -0.566264 -0.544331 -0.540498 -0.521156 -0.488493 -0.477075 -0.450486 -0.430750 -0.426276 -0.420245 -0.416425 -0.406281 -0.399613 -0.389954 -0.379245 -0.379031 -0.376903 -0.371796 -0.358750 -0.356169 -0.347473 -0.342636 -0.335839 -0.330580 -0.322470 -0.318868 -0.316296 -0.313147 -0.306844 -0.298851 -0.271414 -0.257173 -0.237832 -0.232398 -0.201939 -0.194857 -0.159779 -0.094822 -0.068346 -0.041785 -0.009887 0.059780 0.067652 0.079268 0.084920 0.099150 0.102655 0.103076 0.110252 0.113664 0.117105 0.118306 0.127371 0.133244 0.136434 0.140835 0.143497 0.149600 0.155444 0.164692 0.168757 0.170780 0.182208 0.186434 0.188581 0.194061 0.197578 0.206560 0.209995 0.211981 0.217835 0.224014 0.231318 0.237036 0.245227 0.254108 0.255976 0.261447 0.263186 0.265426 0.268746 0.281149 0.290694 0.295349 0.308351 0.313785 0.323800 0.325705 0.329492 0.333772 0.338204 0.344044 0.351957 0.362004 0.364176 0.367342 0.370373 0.375200 0.380298 0.386561 0.391852 0.395997 0.401800 0.406148 0.412625 0.417438 0.424986 0.443738 0.447931 0.458833 0.462861 0.471991 0.486346 0.488036 0.499821 0.523391 0.529545 0.538656 0.554787 0.571140 0.586530 0.603040 0.619843 0.632930 0.643695 0.648585 0.659496 0.664572 0.688585 0.693030 0.717166 0.757026 0.777648 0.801339 0.815365 0.836400 0.850106 0.854656 0.874672 0.891183 0.903406 0.915526 0.928173 0.934911 0.940596 0.956153 0.972376 0.973963 0.996746 1.011843 1.029389 1.038146 1.044652 1.064026 1.075632 1.087105 1.100234 1.108420 1.129316 1.131068 1.141719 1.144537 1.184415 1.193333 1.208029 1.235441 1.260099 1.278553 1.306816 1.312470 1.328864 1.389096 1.446467 1.487990 1.530013 1.538480 1.726557 22.278026 22.431102 22.504667 22.522287 22.551314 22.561891 22.593146 22.596919 22.606852 22.625368 22.646781 22.677791 22.708195 22.745866 22.777425 31.449407 31.521254 31.554441 41.577387</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.117602 22.045664 22.045748 22.050251 15.955307 15.953340 15.954244 15.952780 15.956713 15.954287 15.958201 15.954494 15.955561 15.956111 15.955743 15.957765 15.957983 15.954400 15.955710 2.062713 2.496549 1.749125 1.754116 1.579803 1.780971 1.588311 1.596941 1.671895 1.521615 1.420441 1.572727 1.694749 1.521266 1.536082 1.559169 1.438346 1.353531 1.178506 1.299013 1.264683 1.165725 1.278520 1.331734 1.270329 1.397248 1.122925 1.225928 1.514374 1.213240 1.093241 1.592358 1.499142 1.102812 1.068475 1.520814 1.344705 1.206413 1.337670 1.302865 1.485115 1.390643 1.250072 1.405396 2.013199 1.299336 1.140519 2.299158 1.846564 1.673125 1.779784 1.643735 1.411774 1.753361 1.903274 1.397451 1.221082 1.440168 1.647600 1.211484 1.340748 1.684146 1.297739 1.519393 1.699750 1.143673 1.331640 1.238113 1.500832 1.079798 1.240550 1.346132 1.289576 1.010281 1.138562 1.327955 1.339566 1.266972 1.335241 1.486921 1.205933 1.297756 1.368451 1.107711 1.336187 1.504240 1.412986 1.307637 1.529995 1.568804 1.443710 1.582837 1.266167 1.339111 1.372441 1.949718 1.466246 1.411568 2.279159 1.414485 1.206870 1.911133 1.771566 1.462456 1.753471 1.674780 1.968809 2.007348 1.725824 1.803094 2.223847 1.798889 2.072089 1.985212 1.986951 1.998674 1.793933 2.097428 2.055476 2.270002 2.074518 1.669456 2.135556 1.960836 1.732306 2.290226 1.695379 2.271052 2.087624 2.180886 2.353795 2.342453 2.784511 2.215606 2.505939 2.770717 2.351387 2.417064 2.249601 2.089185 2.127844 2.180752 2.309743 2.645757 2.536199 2.424858 2.545578 2.290377 2.433327 2.703693 2.606846 2.967274 2.856028 2.854470 2.871396 2.820791 2.901080 3.000530 2.837216 2.945105 2.769021 2.864215 2.909327 2.657729 2.916800 2.954511 2.532786 2.726497 2.645099 2.811929 2.657535 2.617912 2.738479 2.593289 2.544225 2.771543 2.774421 2.762217 2.607102 2.701647 2.744373 2.721391 2.832020 3.491754 2.793631 4.138068 2.910154 3.984977 3.544820 5.198580 57.413272 57.408741 57.396425 57.414431 57.406017 57.400346 57.396654 57.396408 57.401443 57.394264 57.386174 57.396816 57.395973 57.392798 57.380039 80.091488 80.071539 80.048069 105.842794</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.172482082392D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7596.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 18:39:56 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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.240612 -0.200808 -0.095206 0.007458 -0.328882 -0.379687 0.112963 0.267863 -0.033200 -0.370685 0.377082 -0.636167 -0.637495 -0.830334 -0.405540 -0.403784 -0.232702 -0.223775 -0.240513 0.241594 0.240143 0.212450 0.262521 0.266419 0.229872 0.229476 0.201574 0.223283 0.240334 0.199232 0.276096 0.237832 0.231699 0.248017 0.255673 0.231513 0.232303 0.233993</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.95912 -9.94106 -9.93148 -9.93001 -9.92745 -9.91995 -9.91491 -9.91349 -9.91264 -9.91158 -9.91026 -9.90862 -9.90766 -9.90011 -0.97313 -0.92375 -0.83619 -0.80464 -0.77505 -0.75379 -0.70162 -0.68122 -0.67235 -0.65747 -0.63563 -0.61515 -0.59506 -0.56626 -0.54433 -0.54050 -0.52116 -0.48849 -0.47707 -0.45049 -0.43075 -0.42628 -0.42024 -0.41643 -0.40628 -0.39961 -0.38995 -0.37924 -0.37903 -0.37690 -0.37180 -0.35875 -0.35617 -0.34747 -0.34264 -0.33584 -0.33058 -0.32247 -0.31887 -0.31630 -0.31315 -0.30684 -0.29885 -0.27141 -0.25717 -0.23783 -0.23240 -0.20194 -0.19486 -0.15978</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.09482 -0.06835 -0.04178 -0.00989 0.05978 0.06765 0.07927 0.08492 0.09915 0.10265 0.10308 0.11025 0.11366 0.11711 0.11831 0.12737 0.13324 0.13643 0.14084 0.14350 0.14960 0.15544 0.16469 0.16876 0.17078 0.18221 0.18643 0.18858 0.19406 0.19758 0.20656 0.20999 0.21198 0.21783 0.22401 0.23132 0.23704 0.24523 0.25411 0.25598 0.26145 0.26319 0.26543 0.26875 0.28115 0.29069 0.29535 0.30835 0.31379 0.32380 0.32570 0.32949 0.33377 0.33820 0.34404 0.35196 0.36200 0.36418 0.36734 0.37037 0.37520 0.38030 0.38656 0.39185 0.39600 0.40180 0.40615 0.41262 0.41744 0.42499 0.44374 0.44793 0.45883 0.46286 0.47199 0.48635 0.48804 0.49982 0.52339 0.52954 0.53866 0.55479 0.57114 0.58653 0.60304 0.61984 0.63293 0.64369 0.64859 0.65950 0.66457 0.68859 0.69303 0.71717 0.75703 0.77765 0.80134 0.81537 0.83640 0.85011 0.85466 0.87467 0.89118 0.90341 0.91553 0.92817 0.93491 0.94060 0.95615 0.97238 0.97396 0.99675 1.01184 1.02939 1.03815 1.04465 1.06403 1.07563 1.08710 1.10023 1.10842 1.12932 1.13107 1.14172 1.14454 1.18442 1.19333 1.20803 1.23544 1.26010 1.27855 1.30682 1.31247 1.32886 1.38910 1.44647 1.48799 1.53001 1.53848 1.72656 22.27803 22.43110 22.50467 22.52229 22.55131 22.56189 22.59315 22.59692 22.60685 22.62537 22.64678 22.67779 22.70819 22.74587 22.77742 31.44941 31.52125 31.55444 41.57739</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.1799999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19N3O/c1-12-11-14(13-7-5-4-6-8-13)16-18(15(12)19)10-9-17(2)3/h4-8,11H,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,19,17,18,15,16,6,5,10,8,11,9,7,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:38O1NNN2CCC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s1s2;s7;s4;s8s9;s9;s3;s3;s8;s11;s11;s15;s16;s17s18;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200795</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H19N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.43914"
                        y3="-2.42176"
                        z3="0.04577"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.09443"
                        y3="-0.5345"
                        z3="0.43864"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.17863"
                        y3="1.65312"
                        z3="0.05874"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.08882"
                        y3="0.16069"
                        z3="0.44046"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.28174"
                        y3="0.2468"
                        z3="0.85415"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.04775"
                        y3="0.80741"
                        z3="-0.37175"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.27946"
                        y3="-1.89486"
                        z3="0.03771"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.04277"
                        y3="-2.57792"
                        z3="-0.36708"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.20521"
                        y3="-0.49297"
                        z3="0.04756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.15156"
                        y3="-1.87691"
                        z3="-0.36002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.46759"
                        y3="0.29751"
                        z3="0.06221"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.77648"
                        y3="3.02091"
                        z3="0.44007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.31406"
                        y3="1.64364"
                        z3="-0.88446"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.17637"
                        y3="-4.01697"
                        z3="-0.78798"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7394"
                        y3="-0.32838"
                        z3="-0.04805"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.42026"
                        y3="1.71374"
                        z3="0.19528"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.92517"
                        y3="0.43779"
                        z3="-0.03236"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.60409"
                        y3="2.47656"
                        z3="0.21199"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.86529"
                        y3="1.84372"
                        z3="0.09584"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.95728"
                        y3="-0.41589"
                        z3="1.41686"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.91676"
                        y3="1.05741"
                        z3="1.50292"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.32889"
                        y3="1.35837"
                        z3="-1.0294"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.44128"
                        y3="-0.04922"
                        z3="-0.94657"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.06694"
                        y3="-2.37788"
                        z3="-0.68907"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.98868"
                        y3="2.99086"
                        z3="1.21278"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.64287"
                        y3="3.55737"
                        z3="0.86659"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.3871"
                        y3="3.61926"
                        z3="-0.42307"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.16428"
                        y3="2.19569"
                        z3="-0.44414"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.64006"
                        y3="0.60433"
                        z3="-1.06336"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.07835"
                        y3="2.1109"
                        z3="-1.87416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.87187"
                        y3="-4.10663"
                        z3="-1.64288"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.62555"
                        y3="-4.61526"
                        z3="0.02604"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.79713"
                        y3="-4.45399"
                        z3="-1.06564"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.81972"
                        y3="-1.41768"
                        z3="-0.12816"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.44279"
                        y3="2.19628"
                        z3="0.28574"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.89521"
                        y3="-0.0649"
                        z3="-0.11502"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.54581"
                        y3="3.56619"
                        z3="0.31206"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.78602"
                        y3="2.43729"
                        z3="0.10655"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 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">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19N3O/c1-12-11-14(13-7-5-4-6-8-13)16-18(15(12)19)10-9-17(2)3/h4-8,11H,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,19,17,18,15,16,6,5,10,8,11,9,7,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:38O1NNN2CCC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s1s2;s7;s4;s8s9;s9;s3;s3;s8;s11;s11;s15;s16;s17s18;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/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-29597.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=000200795-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">000200795</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000114 0.000032 0.060386 0.017608</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.383628e-06</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">1352.4910234919</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.439143"
                                 y3="-2.421756"
                                 z3="0.045774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.094428"
                                 y3="-0.534498"
                                 z3="0.438643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.178628"
                                 y3="1.653116"
                                 z3="0.058737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.088819"
                                 y3="0.160685"
                                 z3="0.440458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.281738"
                                 y3="0.246796"
                                 z3="0.854154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.047747"
                                 y3="0.807407"
                                 z3="-0.371747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.279464"
                                 y3="-1.894855"
                                 z3="0.037707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.042765"
                                 y3="-2.577916"
                                 z3="-0.367081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.20521"
                                 y3="-0.492974"
                                 z3="0.047563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.151556"
                                 y3="-1.876908"
                                 z3="-0.360018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.467585"
                                 y3="0.297509"
                                 z3="0.062209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.776479"
                                 y3="3.02091"
                                 z3="0.440073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.31406"
                                 y3="1.643641"
                                 z3="-0.884464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.176369"
                                 y3="-4.01697"
                                 z3="-0.787984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.7394"
                                 y3="-0.328381"
                                 z3="-0.048045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.42026"
                                 y3="1.713736"
                                 z3="0.195284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.925166"
                                 y3="0.437789"
                                 z3="-0.032358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.604088"
                                 y3="2.476563"
                                 z3="0.211988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.865287"
                                 y3="1.843718"
                                 z3="0.095835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.957278"
                                 y3="-0.415889"
                                 z3="1.416858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.91676"
                                 y3="1.057414"
                                 z3="1.502918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.328892"
                                 y3="1.358366"
                                 z3="-1.029395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.441278"
                                 y3="-0.049224"
                                 z3="-0.946567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.066936"
                                 y3="-2.377881"
                                 z3="-0.689071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.988677"
                                 y3="2.990864"
                                 z3="1.21278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.642868"
                                 y3="3.557365"
                                 z3="0.866589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.387096"
                                 y3="3.61926"
                                 z3="-0.423065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.164278"
                                 y3="2.195691"
                                 z3="-0.444136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.640065"
                                 y3="0.604325"
                                 z3="-1.063359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.078347"
                                 y3="2.110899"
                                 z3="-1.87416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.871872"
                                 y3="-4.106626"
                                 z3="-1.642878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.625554"
                                 y3="-4.615265"
                                 z3="0.026036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.797131"
                                 y3="-4.453992"
                                 z3="-1.065643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.819717"
                                 y3="-1.417676"
                                 z3="-0.128161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.442787"
                                 y3="2.19628"
                                 z3="0.285735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.895213"
                                 y3="-0.064898"
                                 z3="-0.115019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.545814"
                                 y3="3.566186"
                                 z3="0.312064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.786022"
                                 y3="2.437292"
                                 z3="0.106548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N3O/c1-12-11-14(13-7-5-4-6-8-13)16-18(15(12)19)10-9-17(2)3/h4-8,11H,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,19,17,18,15,16,6,5,10,8,11,9,7,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:38O1NNN2CCC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s1s2;s7;s4;s8s9;s9;s3;s3;s8;s11;s11;s15;s16;s17s18;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.350393 0.000000 4.430639 3.800299 0.000000 3.635295 1.372354 4.536978 0.000000 2.792745 1.480802 2.491709 2.407924 0.000000 3.312434 2.504575 1.476290 3.303933 1.550448 0.000000 1.273792 1.430230 4.581887 2.501930 2.501561 3.255257 0.000000 2.436691 2.435312 5.931974 2.858211 3.805708 4.526627 1.469643 0.000000 4.123289 2.333024 5.795821 1.352023 3.654676 4.467041 2.852888 2.465026 0.000000 3.654401 2.735757 6.406816 2.433507 4.215666 4.983957 2.463405 1.384870 1.443702 0.000000 5.609871 3.677210 6.783055 2.412534 4.815165 5.555826 4.341363 3.841122 1.489520 2.576489 0.000000 5.618412 4.453574 1.475805 4.808473 3.178273 2.467731 5.528266 6.777829 6.108901 6.993876 6.822612 0.000000 5.065367 4.929523 1.476118 5.757228 3.764166 2.469482 5.445119 6.773166 6.923488 7.380616 7.953758 2.452636 0.000000 2.891368 3.804610 6.991773 4.362590 5.030795 5.629625 2.530209 1.505286 3.876267 2.554683 5.131087 8.000042 7.645109 0.000000 6.524218 4.862637 8.162898 3.715449 6.115464 6.889134 5.258345 4.412138 2.541329 3.031864 1.421762 8.242842 9.303419 5.430142 0.000000 6.382668 4.179331 6.600579 2.812062 4.969387 5.571540 5.170563 4.980063 2.523438 3.848467 1.423252 6.337839 7.809640 6.367911 2.443273 0.000000 7.900389 6.115774 9.185009 4.867298 7.263735 7.988689 6.628995 5.821242 3.835463 4.439067 2.463397 9.089243 10.345140 6.814801 1.411844 2.820357 0.000000 7.780861 5.585151 7.827657 4.215757 6.326704 6.882858 6.556581 6.259602 3.820969 5.029395 2.462184 7.404128 9.023820 7.580090 2.820219 1.408415 2.441629 0.000000 8.458810 6.425856 9.045999 5.076023 7.362416 7.994290 7.192932 6.622244 4.342652 5.276614 2.853221 8.728368 10.228398 7.781201 2.450783 2.450498 1.413031 1.415842 0.000000 2.484318 2.107411 2.759886 3.250308 1.100973 2.168812 2.627633 4.043660 4.382604 4.708968 5.636768 3.665622 3.884864 5.055944 6.855589 5.911469 8.059896 7.271143 8.248845 0.000000 3.807989 2.084009 2.748921 2.440347 1.100548 2.203634 3.356916 4.497152 3.777361 4.636307 4.677134 2.905772 4.193436 5.833229 6.026447 4.577162 7.039386 5.844677 6.970962 1.805742 0.000000 3.931598 2.694804 2.166202 3.072496 2.187594 1.119290 3.580985 4.599930 4.132454 4.798810 5.032217 2.649320 3.002268 5.795332 6.374349 4.917374 7.379899 6.163737 7.297802 3.086584 2.583222 0.000000 2.760059 2.768032 2.110043 3.798616 2.162119 1.104129 3.008087 4.275509 4.772322 4.977810 6.004375 3.385388 2.525265 5.140796 7.242058 6.226514 8.430323 7.573575 8.583056 2.440180 3.090110 1.795988 0.000000 4.565815 3.829363 7.470959 3.410733 5.308619 6.033799 3.458311 2.143485 2.199563 1.094153 2.807606 8.035385 8.407730 2.780074 2.721856 4.200982 4.065556 5.171109 5.125304 5.790257 5.698763 5.779158 5.985764 0.000000 5.564202 4.076229 2.130110 4.251750 2.856271 2.698462 5.307773 6.495050 5.575262 6.581066 6.192638 1.103907 3.408937 7.811650 7.607502 5.650040 8.408179 6.688097 8.015501 3.413005 2.229667 2.850915 3.756296 7.615752 0.000000 6.424954 5.433038 2.119978 5.840196 4.066320 3.411767 6.459585 7.766889 7.160731 8.038112 7.863347 1.104685 2.679370 8.947501 9.284287 7.330579 10.103818 8.343196 9.692041 4.350949 3.753177 3.712794 4.211750 9.092233 1.782448 0.000000 6.132887 4.822092 2.173564 4.978895 3.771819 2.832721 5.921139 7.042207 6.182332 7.128197 6.748838 1.120111 2.798062 8.291800 8.155456 6.143188 8.908878 7.112363 8.457165 4.455613 3.526238 2.568866 3.706044 8.110667 1.797111 1.801111 0.000000 5.952937 5.825514 2.118980 6.635132 4.534078 3.412527 6.389534 7.763130 7.860028 8.373444 8.852601 2.676639 1.105223 8.635418 10.227936 8.621800 11.235459 9.794405 11.048383 4.535251 4.809169 3.969109 3.564661 9.419684 3.669075 2.426282 3.120854 0.000000 4.542383 4.920949 2.120109 5.939562 3.883689 2.690666 5.145200 6.476205 7.021111 7.264800 8.191155 3.401932 1.103839 7.161297 9.480251 8.233093 10.616723 9.517676 10.641534 3.793370 4.544675 3.396115 2.296831 8.272334 4.231576 3.665999 3.817811 1.786248 0.000000 5.585383 5.312136 2.180631 5.988355 4.328926 2.842476 5.842329 7.043675 7.067974 7.550293 7.998687 2.806894 1.119548 7.922117 9.329386 7.789059 10.308337 8.937024 10.140420 4.659870 4.744483 2.973119 2.864709 8.521071 3.830177 3.129475 2.690940 1.797611 1.800747 0.000000 2.854237 4.140333 6.856002 4.844911 5.212981 5.522493 2.807566 2.156857 4.497815 3.272863 5.784090 7.973531 7.305737 1.105715 6.171099 6.934954 7.539969 8.173929 8.446580 5.228044 6.136378 5.689060 4.852753 3.540466 7.937884 8.902505 8.216058 8.316594 6.727895 7.510362 0.000000 2.846221 4.128286 7.205415 4.846831 5.202726 5.952363 2.797922 2.155220 4.510592 3.287211 5.805529 8.271090 7.873056 1.105601 6.118471 7.025801 7.506481 8.259448 8.477775 5.000608 6.002306 6.300759 5.451879 3.573061 8.052696 9.145339 8.696850 8.791339 7.319578 8.287303 1.762005 0.000000 3.979786 4.604705 7.957335 4.905639 5.938220 6.553388 3.475458 2.170962 4.134661 2.695345 5.161320 8.891527 8.634849 1.102626 5.168474 6.501181 6.483662 7.585772 7.586836 6.046873 6.658702 6.599761 6.113941 2.462610 8.657334 9.874662 9.115814 9.647060 8.186823 8.847188 1.799843 1.800501 0.000000 6.341274 5.024947 8.569610 4.090740 6.400247 7.223046 5.124145 4.040050 2.778777 2.717303 2.192342 8.816242 9.662791 4.812525 1.095186 3.445118 2.161931 3.915009 3.432212 7.022700 6.457063 6.806175 7.434010 2.075778 8.221166 9.866910 8.797491 10.622449 9.718568 9.730103 5.615677 5.478028 4.385671 0.000000 6.037650 3.730682 5.652156 2.449656 4.242131 4.746172 4.920321 5.042418 2.710213 4.134329 2.169218 5.286263 6.879663 6.509917 3.429250 1.093839 3.914133 2.180647 3.445848 5.240557 3.750347 4.081327 5.514975 4.718343 4.596591 6.262998 5.084785 7.641999 7.383845 6.870053 6.985973 7.123386 6.816833 4.345317 0.000000 8.662686 7.027243 10.220765 5.837264 8.240084 8.989069 7.405947 6.452781 4.712304 5.083865 3.451287 10.167200 11.364812 7.275704 2.172887 3.916009 1.095682 3.437326 2.178996 8.990909 8.056316 8.396289 9.373462 4.509449 9.488110 11.186398 9.991455 12.273952 11.593526 11.324650 8.028908 7.952744 6.793988 2.477471 5.009753 0.000000 8.470305 6.193826 7.961847 4.854352 6.728490 7.180077 7.292568 7.147666 4.693098 5.984266 3.450979 7.343683 9.144683 8.518744 3.915968 2.170733 3.436293 1.095760 2.180518 7.705044 6.127951 6.417644 7.967107 6.206552 6.621318 8.207441 6.971978 9.835445 9.749091 9.015187 9.066962 9.187941 8.589330 5.010759 2.509992 4.345900 0.000000 9.553396 7.502161 9.995572 6.144311 8.393208 8.995597 8.288144 7.703986 5.438178 6.348880 3.948754 9.586098 11.172458 8.832202 3.444054 3.443800 2.181371 2.184833 1.095535 9.289933 7.949010 8.264761 9.614306 6.136000 8.861463 10.516367 9.264104 11.965421 11.631161 11.048269 9.497942 9.531702 8.587949 4.333846 4.353606 2.514353 2.516976 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H19N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.166919"
                                 y3="2.54164"
                                 z3="-0.341299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.90172"
                                 y3="0.569536"
                                 z3="-0.526837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.087717"
                                 y3="-1.437517"
                                 z3="-0.013581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.248842"
                                 y3="-0.173168"
                                 z3="-0.437653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.11532"
                                 y3="-0.195361"
                                 z3="-0.8941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.927848"
                                 y3="-0.604708"
                                 z3="0.361337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.032493"
                                 y3="1.968262"
                                 z3="-0.258465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.226206"
                                 y3="2.632312"
                                 z3="0.108364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.386265"
                                 y3="0.465714"
                                 z3="-0.082599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.387661"
                                 y3="1.882843"
                                 z3="0.193112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6118"
                                 y3="-0.376401"
                                 z3="0.00444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.740776"
                                 y3="-2.851171"
                                 z3="-0.256928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.238435"
                                 y3="-1.290452"
                                 z3="0.899185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.149989"
                                 y3="4.108969"
                                 z3="0.390429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.908323"
                                 y3="0.201593"
                                 z3="0.084188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.503127"
                                 y3="-1.795497"
                                 z3="0.002738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.058453"
                                 y3="-0.613129"
                                 z3="0.166226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.651491"
                                 y3="-2.606907"
                                 z3="0.08341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.937616"
                                 y3="-2.020982"
                                 z3="0.168147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.750032"
                                 y3="0.440058"
                                 z3="-1.530908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.775567"
                                 y3="-1.07835"
                                 z3="-1.456331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.246554"
                                 y3="-1.121949"
                                 z3="1.083217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.29271"
                                 y3="0.318331"
                                 z3="0.845047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.318585"
                                 y3="2.372536"
                                 z3="0.494363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.93858"
                                 y3="-2.9279"
                                 z3="-1.011384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.622604"
                                 y3="-3.387428"
                                 z3="-0.650804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.394416"
                                 y3="-3.382017"
                                 z3="0.666591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.104564"
                                 y3="-1.844217"
                                 z3="0.493371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.520462"
                                 y3="-0.225825"
                                 z3="0.973284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.041946"
                                 y3="-1.672383"
                                 z3="1.933066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.55611"
                                 y3="4.308498"
                                 z3="1.217605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.256993"
                                 y3="4.646957"
                                 z3="-0.48552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.137012"
                                 y3="4.527716"
                                 z3="0.647766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.036176"
                                 y3="1.28911"
                                 z3="0.064336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.5067"
                                 y3="-2.241759"
                                 z3="-0.0641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.048511"
                                 y3="-0.147244"
                                 z3="0.223271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.5460"
                                 y3="-3.697577"
                                 z3="0.083914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.830715"
                                 y3="-2.652126"
                                 z3="0.233184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N3O/c1-12-11-14(13-7-5-4-6-8-13)16-18(15(12)19)10-9-17(2)3/h4-8,11H,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,19,17,18,15,16,6,5,10,8,11,9,7,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:38O1NNN2CCC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s1s2;s7;s4;s8s9;s9;s3;s3;s8;s11;s11;s15;s16;s17s18;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5069429 0.2056656 0.1506630</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= 11628 NPrTT= 59109 LenC2= 10091 LenP2D= 32028.</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= 228 RedAO= T EigKep= 9.16D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38.</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">-820.966329971755</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.966305694034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024277721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.843898704691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.122406989343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.988937814732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145039110041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.314968279354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.326030464622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.339754687854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024786408500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.355429451570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015674763717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.358603989616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003174538046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359299895041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000695905424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359430450093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130555052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359432893555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002443462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359463751849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030858294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359461292376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002459473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359464379611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003087235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359464303278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359464405665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359464411494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359464412316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359464412389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.359464412381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-821.359464412</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.172481521503e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.615894749949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.624796109894e+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=346956745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177694 IEndB=      177694 NGot=   939524096 MDV=   598571732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571732 LenY=   598519307</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=  26106 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523484 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=346790266.</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= 26106 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 7.21D+02 1.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.43D+02 3.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 6.62D-01 6.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.24D-04 1.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 4.65D-08 1.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.66D-12 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.22D-15 2.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 534 with 117 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 203.34 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">285.841 -24.880 221.780 9.261 4.621 102.397</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">531.246 -64.519 425.478 35.962 14.234 167.275</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">PT2818.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 18:51:54 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.73319 -14.08534 -14.04821 -13.98993 -10.00142 -9.95913 -9.94106 -9.93148 -9.93002 -9.92745 -9.91995 -9.91491 -9.91349 -9.91264 -9.91158 -9.91025 -9.90862 -9.90766 -9.90011 -0.97313 -0.92375 -0.83620 -0.80465 -0.77505 -0.75380 -0.70162 -0.68122 -0.67235 -0.65747 -0.63563 -0.61515 -0.59506 -0.56627 -0.54433 -0.54050 -0.52116 -0.48850 -0.47708 -0.45049 -0.43075 -0.42628 -0.42025 -0.41643 -0.40628 -0.39961 -0.38995 -0.37924 -0.37903 -0.37690 -0.37180 -0.35875 -0.35617 -0.34747 -0.34264 -0.33584 -0.33058 -0.32247 -0.31887 -0.31629 -0.31315 -0.30684 -0.29885 -0.27142 -0.25717 -0.23783 -0.23240 -0.20194 -0.19486 -0.15978</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.09483 -0.06835 -0.04179 -0.00989 0.05978 0.06765 0.07927 0.08492 0.09915 0.10266 0.10308 0.11025 0.11366 0.11711 0.11831 0.12737 0.13325 0.13643 0.14084 0.14350 0.14960 0.15545 0.16470 0.16878 0.17079 0.18220 0.18642 0.18857 0.19406 0.19758 0.20655 0.20998 0.21198 0.21781 0.22401 0.23131 0.23704 0.24521 0.25411 0.25598 0.26146 0.26318 0.26545 0.26873 0.28115 0.29067 0.29536 0.30834 0.31380 0.32378 0.32570 0.32946 0.33378 0.33819 0.34404 0.35195 0.36202 0.36417 0.36733 0.37037 0.37520 0.38031 0.38656 0.39186 0.39601 0.40180 0.40614 0.41264 0.41743 0.42500 0.44372 0.44792 0.45882 0.46285 0.47200 0.48636 0.48804 0.49982 0.52339 0.52953 0.53864 0.55475 0.57113 0.58656 0.60304 0.61986 0.63291 0.64368 0.64858 0.65947 0.66455 0.68858 0.69304 0.71717 0.75700 0.77765 0.80132 0.81534 0.83637 0.85010 0.85466 0.87468 0.89118 0.90342 0.91552 0.92817 0.93492 0.94060 0.95617 0.97239 0.97396 0.99675 1.01183 1.02939 1.03814 1.04464 1.06404 1.07564 1.08710 1.10022 1.10842 1.12931 1.13107 1.14172 1.14454 1.18442 1.19334 1.20802 1.23544 1.26008 1.27854 1.30683 1.31247 1.32884 1.38907 1.44646 1.48802 1.53003 1.53847 1.72656 22.27802 22.43110 22.50466 22.52229 22.55131 22.56188 22.59314 22.59692 22.60685 22.62537 22.64677 22.67779 22.70819 22.74586 22.77742 31.44941 31.52125 31.55444 41.57740</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.275262 -0.198999 -0.083593 -0.044610 -0.350399 -0.359443 0.139530 0.275855 0.031363 -0.363969 0.350104 -0.616474 -0.619693 -0.786319 -0.371716 -0.365754 -0.247381 -0.230512 -0.238374 0.255124 0.235998 0.196209 0.253891 0.234847 0.222911 0.225944 0.191178 0.221702 0.236794 0.188808 0.250957 0.252675 0.216026 0.216958 0.269923 0.227083 0.227760 0.230858</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.275262 -0.198999 -0.083593 -0.044610 0.140723 0.090656 0.139530 0.275855 0.031363 -0.129122 0.350104 0.023560 0.027611 -0.066661 -0.154758 -0.095831 -0.020298 -0.002752 -0.007517</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.63030081e-01 -4.81587193e-01 5.31784492e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.85840772e+02 -2.48800167e+01 2.21779529e+02 9.26082093e+00 4.62101009e+00 1.02397120e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">-0.000003516 0.000000167 0.000002859</array>
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                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.094428"
                        y3="-0.534498"
                        z3="0.438643"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.178628"
                        y3="1.653116"
                        z3="0.058737"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.088819"
                        y3="0.160685"
                        z3="0.440458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.281738"
                        y3="0.246796"
                        z3="0.854154"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.047747"
                        y3="0.807407"
                        z3="-0.371747"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.279464"
                        y3="-1.894855"
                        z3="0.037707"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.042765"
                        y3="-2.577916"
                        z3="-0.367081"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.20521"
                        y3="-0.492974"
                        z3="0.047563"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.151556"
                        y3="-1.876908"
                        z3="-0.360018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.467585"
                        y3="0.297509"
                        z3="0.062209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.776479"
                        y3="3.02091"
                        z3="0.440073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.31406"
                        y3="1.643641"
                        z3="-0.884464"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.176369"
                        y3="-4.01697"
                        z3="-0.787984"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7394"
                        y3="-0.328381"
                        z3="-0.048045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.42026"
                        y3="1.713736"
                        z3="0.195284"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.925166"
                        y3="0.437789"
                        z3="-0.032358"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.604088"
                        y3="2.476563"
                        z3="0.211988"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.865287"
                        y3="1.843718"
                        z3="0.095835"/>
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                        id="a20"
                        x3="-2.957278"
                        y3="-0.415889"
                        z3="1.416858"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.91676"
                        y3="1.057414"
                        z3="1.502918"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.328892"
                        y3="1.358366"
                        z3="-1.029395"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.441278"
                        y3="-0.049224"
                        z3="-0.946567"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.066936"
                        y3="-2.377881"
                        z3="-0.689071"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.988677"
                        y3="2.990864"
                        z3="1.21278"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.642868"
                        y3="3.557365"
                        z3="0.866589"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.387096"
                        y3="3.61926"
                        z3="-0.423065"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.164278"
                        y3="2.195691"
                        z3="-0.444136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.640065"
                        y3="0.604325"
                        z3="-1.063359"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.078347"
                        y3="2.110899"
                        z3="-1.87416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.871872"
                        y3="-4.106626"
                        z3="-1.642878"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.625554"
                        y3="-4.615265"
                        z3="0.026036"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.797131"
                        y3="-4.453992"
                        z3="-1.065643"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.819717"
                        y3="-1.417676"
                        z3="-0.128161"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.442787"
                        y3="2.19628"
                        z3="0.285735"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.895213"
                        y3="-0.064898"
                        z3="-0.115019"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.545814"
                        y3="3.566186"
                        z3="0.312064"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.786022"
                        y3="2.437292"
                        z3="0.106548"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.1799999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19N3O/c1-12-11-14(13-7-5-4-6-8-13)16-18(15(12)19)10-9-17(2)3/h4-8,11H,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,19,17,18,15,16,6,5,10,8,11,9,7,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:38O1NNN2CCC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s1s2;s7;s4;s8s9;s9;s3;s3;s8;s11;s11;s15;s16;s17s18;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
