<?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">000053086</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.6239"
                        y3="0.9310"
                        z3="-2.3117"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.7063"
                        y3="0.5444"
                        z3="-0.3093"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.0047"
                        y3="0.4736"
                        z3="-0.6642"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.1452"
                        y3="-2.1736"
                        z3="0.9218"/>
                  <atom elementType="C" id="a5" x3="0.1153" y3="1.5949" z3="0.3560"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2319"
                        y3="1.2683"
                        z3="0.5252"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4278"
                        y3="-0.0133"
                        z3="-0.0613"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.9981"
                        y3="-0.1187"
                        z3="0.2573"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2182"
                        y3="-0.4321"
                        z3="-0.5658"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1421"
                        y3="-1.6154"
                        z3="0.0242"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6182"
                        y3="-0.8081"
                        z3="-0.1620"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6647"
                        y3="2.7969"
                        z3="0.8164"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0741"
                        y3="2.1847"
                        z3="1.1859"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4547"
                        y3="0.9602"
                        z3="-1.9176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.1899"
                        y3="3.6903"
                        z3="1.4686"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.5385"
                        y3="3.3910"
                        z3="1.6516"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9377"
                        y3="-1.7181"
                        z3="0.8464"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.4575"
                        y3="-0.6718"
                        z3="-1.2683"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3165"
                        y3="-3.6071"
                        z3="0.6770"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.7758"
                        y3="-1.9386"
                        z3="2.3190"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.3890"
                        y3="1.5518"
                        z3="-2.8137"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.0947"
                        y3="-2.4911"
                        z3="0.7485"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.6145"
                        y3="-1.4447"
                        z3="-1.3662"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.9331"
                        y3="-2.3542"
                        z3="-0.3578"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9597"
                        y3="0.3861"
                        z3="0.1052"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.6529"
                        y3="0.1232"
                        z3="1.2676"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.0608"
                        y3="-1.3391"
                        z3="-1.0876"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.1737"
                        y3="-2.1151"
                        z3="0.1560"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.4432"
                        y3="-1.7836"
                        z3="-1.0178"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.7138"
                        y3="3.0354"
                        z3="0.6767"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.1276"
                        y3="1.9665"
                        z3="1.3367"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.2052"
                        y3="4.6331"
                        z3="1.8384"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.1833"
                        y3="4.1016"
                        z3="2.1618"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.2954"
                        y3="-1.8370"
                        z3="1.7160"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.2242"
                        y3="0.0329"
                        z3="-2.0632"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.6202"
                        y3="-3.7867"
                        z3="-0.3604"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.3976"
                        y3="-4.1724"
                        z3="0.8707"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.1130"
                        y3="-4.0141"
                        z3="1.3099"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.9042"
                        y3="-0.8903"
                        z3="2.6052"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.4441"
                        y3="-2.4947"
                        z3="2.9882"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.7494"
                        y3="-2.2532"
                        z3="2.5405"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.6306"
                        y3="0.8032"
                        z3="-3.0558"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.9288"
                        y3="2.4229"
                        z3="-2.3416"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.8492"
                        y3="1.8802"
                        z3="-3.7510"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.3430"
                        y3="-3.1992"
                        z3="1.5336"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.2677"
                        y3="-1.3383"
                        z3="-2.2275"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.8341"
                        y3="-2.9559"
                        z3="-0.4341"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</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/C20H23N3O/c1-16(24)22(14-13-21(2)3)23-15-19(17-9-5-4-6-10-17)18-11-7-8-12-20(18)23/h4-12,15H,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,24,22,23,16,15,17,18,13,12,10,8,9,14,11,6,7,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47O1NNNC3C3C3CC3CC3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s3;s2s7;s4s8;s7;s5;s6;s1s3;s12;s13s15;s11;s11;s4;s4;s14;s17;s18;s22s23;s8;s8;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/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-19951.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=000053086.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000053086</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">14 3 5 9 8 14 10 19 20 6 12 7 13 9 11 10 25 26 27 28 29 17 18 15 30 16 31 21 16 32 33 22 34 23 35 36 37 38 39 40 41 42 43 44 24 45 24 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.2342 1.3479 1.3768 1.369 1.4788 1.4178 1.4572 1.4643 1.4642 1.3965 1.3995 1.423 1.4091 1.3759 1.4349 1.5216 1.0966 1.0947 1.0829 1.0977 1.0976 1.3954 1.3953 1.3978 1.0849 1.3996 1.0864 1.5128 1.3935 1.0871 1.0867 1.3949 1.0876 1.3949 1.0876 1.0958 1.0961 1.0957 1.0942 1.0971 1.0961 1.0928 1.0925 1.0946 1.3948 1.086 1.3948 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 5 2 2 8 10 10 19 2 2 6 5 5 7 6 6 9 3 3 3 10 10 25 2 2 7 4 4 4 8 8 28 7 7 17 5 5 15 6 6 16 1 1 3 12 12 16 13 13 15 11 11 22 11 11 23 4 4 4 36 36 37 4 4 4 39 39 40 14 14 14 42 42 43 17 17 24 18 18 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">5 9 9 8 14 14 19 20 20 6 12 12 7 13 13 9 11 11 10 25 26 25 26 26 7 27 27 8 28 29 28 29 29 17 18 18 15 30 30 16 31 31 3 21 21 16 32 32 15 33 33 22 34 34 23 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 24 45 45 24 46 46 23 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">125.5085 124.3143 110.1771 120.2692 121.3634 118.3674 110.6434 110.6488 110.2529 107.1104 130.2256 122.664 107.0678 118.7697 134.1625 107.7127 129.9424 122.3449 111.2288 108.5568 105.9477 110.399 112.8666 107.6252 107.932 120.912 131.1556 110.3393 111.0362 109.7082 110.2373 108.7923 106.6335 120.0317 120.0369 119.9314 117.544 121.7399 120.7161 119.1965 120.9343 119.8692 125.0883 119.1735 115.7382 121.0436 119.3953 119.5612 120.7822 119.5197 119.6981 120.0396 120.9234 119.0369 120.0307 120.9137 119.0556 110.5579 112.1646 110.6159 108.3682 106.5284 108.4063 111.9468 110.305 112.5196 104.7486 109.3893 107.5566 110.6233 110.6456 109.1695 110.464 107.9143 107.9338 119.9892 120.0146 119.9962 120.0019 120.0129 119.9852 120.0071 119.9981 119.9948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">5 5 9 9 3 3 9 9 3 3 5 5 2 2 2 14 14 14 2 2 8 8 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 2 2 12 12 2 2 6 6 5 5 13 13 5 5 7 7 6 6 11 11 6 6 9 9 3 3 3 25 25 25 26 26 26 7 7 18 18 7 7 17 17 5 5 30 30 6 6 31 31 1 1 1 3 3 3 12 12 32 32 11 11 34 34 11 11 35 35 17 17 45 45 18 18 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">3 3 3 3 5 5 5 5 9 9 9 9 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 21 21 21 21 21 21 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">8 14 8 14 6 12 6 12 7 27 7 27 10 25 26 10 25 26 1 21 1 21 8 28 29 8 28 29 36 37 38 36 37 38 39 40 41 39 40 41 7 13 7 13 15 30 15 30 9 11 9 11 16 31 16 31 2 27 2 27 17 18 17 18 4 28 29 4 28 29 4 28 29 22 34 22 34 23 35 23 35 16 32 16 32 15 33 15 33 42 43 44 42 43 44 13 33 13 33 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">90.0068 -89.9396 -90.045 90.0086 179.9579 -0.0516 0.0034 179.994 -179.9584 -0.1803 -0.0033 179.7748 90.0463 -148.2962 -32.9487 -90.0057 31.6518 146.9993 179.9561 -0.1294 0.0087 179.9232 -178.3949 59.0701 -58.5455 59.1061 -63.429 178.9555 58.8386 -62.2384 176.5951 -178.4317 60.4913 -60.6752 -72.7837 171.0007 50.895 164.4897 48.2741 -71.8316 -0.0022 179.9961 -179.9936 0.0047 179.9998 0.016 -0.0109 -179.9947 0.0002 179.9791 -179.9977 -0.0189 0.0045 -179.9965 -179.9978 0.0013 0.0019 -179.7453 -179.979 0.2739 -89.9749 90.0221 90.0012 -90.0017 178.7876 -58.2099 58.387 58.2096 -178.788 -62.1911 -62.2834 60.7191 177.316 -179.9825 0.0348 0.0204 -179.9623 179.9859 -0.0324 -0.017 179.9646 0.0081 -179.994 179.992 -0.0101 -0.0071 179.9951 179.9938 -0.004 119.2118 -118.037 0.606 -60.7082 62.043 -179.3139 0.0007 179.9985 -179.9972 0.0006 -0.0186 -179.9973 179.9644 -0.0142 0.0119 179.9949 -179.9701 0.0129 0.0135 -179.9903 179.9921 -0.0117 -0.0101 179.9937 -179.9931 0.0107</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 92379 LenC2= 15699 LenP2D= 48733.</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= 286 RedAO= T EigKep= 5.39D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 10 out of a maximum of 258</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00155 0.00345 0.00557 0.00643 0.00806 0.00884 0.01254 0.01473 0.01529 0.01898 0.01911 0.01963 0.01985 0.01995 0.02018 0.02038 0.02052 0.02088 0.02106 0.02128 0.02136 0.02150 0.02151 0.02153 0.02155 0.02156 0.02157 0.02157 0.02157 0.02161 0.02281 0.02304 0.03650 0.03771 0.04277 0.04509 0.05401 0.05735 0.06944 0.07060 0.07083 0.07357 0.07487 0.07519 0.09074 0.09323 0.12473 0.12862 0.15365 0.15789 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16036 0.16064 0.16107 0.16181 0.16273 0.16329 0.17863 0.19051 0.19930 0.21666 0.22001 0.22003 0.22007 0.22591 0.23261 0.23367 0.23805 0.24557 0.24774 0.25007 0.25028 0.25099 0.25331 0.25456 0.26650 0.30593 0.31062 0.33891 0.33957 0.33992 0.34060 0.34098 0.34117 0.34161 0.34220 0.34343 0.34353 0.34506 0.34521 0.34723 0.34848 0.35091 0.35123 0.35165 0.35209 0.35241 0.35260 0.35272 0.35359 0.35502 0.35725 0.36573 0.36733 0.38659 0.39079 0.40126 0.41008 0.41433 0.42175 0.42464 0.42775 0.44293 0.45315 0.45762 0.46096 0.46428 0.46487 0.46514 0.47016 0.47363 0.49866 0.52077 0.53847 0.87079</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.16566804D-07.</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">0.00138476 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000063 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="248">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000115 0.000015 0.004891 0.001385</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">-2.723761e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">14 3 5 9 8 14 10 19 20 6 12 7 13 9 11 10 25 26 27 28 29 17 18 15 30 16 31 21 16 32 33 22 34 23 35 36 37 38 39 40 41 42 43 44 24 45 24 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.2642 1.4007 1.4075 1.4124 1.4862 1.4099 1.4776 1.4768 1.4763 1.437 1.4101 1.4591 1.4197 1.3924 1.491 1.5481 1.102 1.1035 1.0877 1.1208 1.1044 1.4206 1.4205 1.4104 1.0952 1.4087 1.0954 1.5227 1.4272 1.0956 1.0956 1.4133 1.0959 1.4135 1.0959 1.1039 1.1197 1.1051 1.1038 1.1046 1.1203 1.1042 1.1045 1.0996 1.4142 1.0959 1.4142 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 5 2 2 8 10 10 19 2 2 6 5 5 7 6 6 9 3 3 3 10 10 25 2 2 7 4 4 4 8 8 28 7 7 17 5 5 15 6 6 16 1 1 3 12 12 16 13 13 15 11 11 22 11 11 23 4 4 4 36 36 37 4 4 4 39 39 40 14 14 14 42 42 43 17 17 24 18 18 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">5 9 9 8 14 14 19 20 20 6 12 12 7 13 13 9 11 11 10 25 26 25 26 26 7 27 27 8 28 29 28 29 29 17 18 18 15 30 30 16 31 31 3 21 21 16 32 32 15 33 33 22 34 34 23 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 24 45 45 24 46 46 23 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">125.1321 125.4991 109.2804 118.3732 120.5912 121.0355 113.3685 113.3523 112.1043 106.7801 130.3047 122.9149 107.7705 118.8578 133.3716 106.771 126.3705 126.8577 112.4143 108.0786 107.3571 108.4949 111.404 108.9943 109.3946 120.4319 130.1726 111.0408 112.1087 108.7613 109.5827 107.6466 107.5335 120.5482 120.8655 118.5788 116.9988 121.4932 121.5079 118.7611 120.2671 120.9718 119.5318 123.7565 116.7108 121.2453 119.3985 119.3562 121.2218 119.7233 119.0549 120.7613 119.111 120.1277 120.7326 119.1352 120.1322 109.7169 113.5609 109.4952 108.197 107.9086 107.7946 110.6135 109.5921 112.9867 107.5654 107.8354 108.0667 111.5784 111.3497 107.9106 107.204 109.3534 109.423 120.1553 119.8069 120.0378 120.176 119.7841 120.04 119.5948 120.2116 120.1936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">5 5 9 9 3 3 9 9 3 3 5 5 2 2 2 14 14 14 2 2 8 8 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 2 2 12 12 2 2 6 6 5 5 13 13 5 5 7 7 6 6 11 11 6 6 9 9 3 3 3 25 25 25 26 26 26 7 7 18 18 7 7 17 17 5 5 30 30 6 6 31 31 1 1 1 3 3 3 12 12 32 32 11 11 34 34 11 11 35 35 17 17 45 45 18 18 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">3 3 3 3 5 5 5 5 9 9 9 9 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 21 21 21 21 21 21 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">8 14 8 14 6 12 6 12 7 27 7 27 10 25 26 10 25 26 1 21 1 21 8 28 29 8 28 29 36 37 38 36 37 38 39 40 41 39 40 41 7 13 7 13 15 30 15 30 9 11 9 11 16 31 16 31 2 27 2 27 17 18 17 18 4 28 29 4 28 29 4 28 29 22 34 22 34 23 35 23 35 16 32 16 32 15 33 15 33 42 43 44 42 43 44 13 33 13 33 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">87.0614 -93.0829 -89.1498 90.7059 -177.2677 2.932 -0.5349 179.6648 177.3211 -2.9941 0.6032 -179.712 93.8234 -146.4668 -29.0319 -86.0316 33.6782 151.1132 -178.3828 1.9661 1.469 -178.1821 -151.5111 85.5406 -33.2368 79.2138 -43.7346 -162.5119 55.1049 -66.1059 173.3597 -174.9878 63.8014 -56.7331 -55.0002 -173.4334 65.9986 175.0841 56.651 -63.9171 0.2781 -179.6334 -179.9033 0.1852 179.7177 -0.344 -0.0546 179.8838 0.0803 179.7761 179.9737 -0.3305 -0.1941 179.8321 179.9218 -0.052 -0.412 179.9437 179.8942 0.2499 -88.9888 90.0021 90.6471 -90.3619 -176.9285 -52.5362 64.1252 63.604 -172.0037 -55.3424 -56.3787 68.0136 -175.325 179.4146 -0.6555 0.401 -179.6692 -179.4118 0.6163 -0.4014 179.6267 -0.0623 179.948 179.9993 0.0097 0.0844 -179.9248 -179.942 0.0488 120.0444 -120.2137 -0.1106 -60.3207 59.4211 179.5242 0.0479 -179.943 -179.9624 0.0467 -0.1761 179.787 179.8948 -0.1421 0.1771 -179.7999 -179.8513 0.1717 -0.0564 179.9739 179.9805 0.0109 0.0559 -179.9744 -179.9671</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.6239"
                                 y3="0.9310"
                                 z3="-2.3117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.7063"
                                 y3="0.5444"
                                 z3="-0.3093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.0047"
                                 y3="0.4736"
                                 z3="-0.6642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.1452"
                                 y3="-2.1736"
                                 z3="0.9218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.1153" y3="1.5949" z3="0.3560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2319"
                                 y3="1.2683"
                                 z3="0.5252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4278"
                                 y3="-0.0133"
                                 z3="-0.0613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.9981"
                                 y3="-0.1187"
                                 z3="0.2573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2182"
                                 y3="-0.4321"
                                 z3="-0.5658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.1421"
                                 y3="-1.6154"
                                 z3="0.0242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.6182"
                                 y3="-0.8081"
                                 z3="-0.1620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.6647"
                                 y3="2.7969"
                                 z3="0.8164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.0741"
                                 y3="2.1847"
                                 z3="1.1859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.4547"
                                 y3="0.9602"
                                 z3="-1.9176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.1899"
                                 y3="3.6903"
                                 z3="1.4686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.5385"
                                 y3="3.3910"
                                 z3="1.6516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.9377"
                                 y3="-1.7181"
                                 z3="0.8464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.4575"
                                 y3="-0.6718"
                                 z3="-1.2683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.3165"
                                 y3="-3.6071"
                                 z3="0.6770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.7758"
                                 y3="-1.9386"
                                 z3="2.3190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.3890"
                                 y3="1.5518"
                                 z3="-2.8137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.0947"
                                 y3="-2.4911"
                                 z3="0.7485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.6145"
                                 y3="-1.4447"
                                 z3="-1.3662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.9331"
                                 y3="-2.3542"
                                 z3="-0.3578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9597"
                                 y3="0.3861"
                                 z3="0.1052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.6529"
                                 y3="0.1232"
                                 z3="1.2676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.0608"
                                 y3="-1.3391"
                                 z3="-1.0876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.1737"
                                 y3="-2.1151"
                                 z3="0.1560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.4432"
                                 y3="-1.7836"
                                 z3="-1.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.7138"
                                 y3="3.0354"
                                 z3="0.6767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.1276"
                                 y3="1.9665"
                                 z3="1.3367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.2052"
                                 y3="4.6331"
                                 z3="1.8384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.1833"
                                 y3="4.1016"
                                 z3="2.1618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.2954"
                                 y3="-1.8370"
                                 z3="1.7160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.2242"
                                 y3="0.0329"
                                 z3="-2.0632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.6202"
                                 y3="-3.7867"
                                 z3="-0.3604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.3976"
                                 y3="-4.1724"
                                 z3="0.8707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.1130"
                                 y3="-4.0141"
                                 z3="1.3099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.9042"
                                 y3="-0.8903"
                                 z3="2.6052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.4441"
                                 y3="-2.4947"
                                 z3="2.9882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.7494"
                                 y3="-2.2532"
                                 z3="2.5405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.6306"
                                 y3="0.8032"
                                 z3="-3.0558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.9288"
                                 y3="2.4229"
                                 z3="-2.3416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.8492"
                                 y3="1.8802"
                                 z3="-3.7510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.3430"
                                 y3="-3.1992"
                                 z3="1.5336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.2677"
                                 y3="-1.3383"
                                 z3="-2.2275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.8341"
                                 y3="-2.9559"
                                 z3="-0.4341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23N3O/c1-16(24)22(14-13-21(2)3)23-15-19(17-9-5-4-6-10-17)18-11-7-8-12-20(18)23/h4-12,15H,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,24,22,23,16,15,17,18,13,12,10,8,9,14,11,6,7,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47O1NNNC3C3C3CC3CC3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s3;s2s7;s4s8;s7;s5;s6;s1s3;s12;s13s15;s11;s11;s4;s4;s14;s17;s18;s22s23;s8;s8;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4406 -1.5805 1.5966</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3172</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.3949 -131.8185 -139.9358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3588 12.6328 0.0866</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.6785 9.8980 1.7806 -2.3588 12.6328 0.0866</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-177.3430 28.8944 -8.9882 -0.0873 -37.5280 42.8006 -36.2119 0.6276 24.7985 5.0034</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7600.6300 -3397.0086 -1636.3405 159.1439 256.1686 46.8625 83.0814 40.2262 -0.7339 -1612.1452 -1498.4832 -811.4571 46.7641 -49.1535 -13.1402</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.766082"
                                 y3="0.815241"
                                 z3="-2.283941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.726608"
                                 y3="0.560227"
                                 z3="-0.399251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.08428"
                                 y3="0.478885"
                                 z3="-0.734213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.139554"
                                 y3="-2.158675"
                                 z3="1.107051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.124146"
                                 y3="1.632145"
                                 z3="0.285603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.255877"
                                 y3="1.279618"
                                 z3="0.475979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.463153"
                                 y3="-0.040561"
                                 z3="-0.10978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.025144"
                                 y3="-0.092088"
                                 z3="0.264544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.236044"
                                 y3="-0.448034"
                                 z3="-0.626436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.258902"
                                 y3="-1.608162"
                                 z3="0.055995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.743694"
                                 y3="-0.803661"
                                 z3="-0.139137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.672699"
                                 y3="2.850907"
                                 z3="0.735133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.11155"
                                 y3="2.195952"
                                 z3="1.142034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.541372"
                                 y3="0.926304"
                                 z3="-1.990693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.199696"
                                 y3="3.740678"
                                 z3="1.395865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.575204"
                                 y3="3.416813"
                                 z3="1.596174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.088599"
                                 y3="-1.676645"
                                 z3="0.927188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.65373"
                                 y3="-0.658792"
                                 z3="-1.220161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.925635"
                                 y3="-3.326279"
                                 z3="0.660316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.440087"
                                 y3="-2.414661"
                                 z3="2.381727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.50006"
                                 y3="1.532884"
                                 z3="-2.92155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.3069"
                                 y3="-2.392781"
                                 z3="0.909845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.872646"
                                 y3="-1.374293"
                                 z3="-1.239116">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.202909"
                                 y3="-2.244242"
                                 z3="-0.174168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.991144"
                                 y3="0.428103"
                                 z3="0.160816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.610023"
                                 y3="0.117461"
                                 z3="1.265251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.038473"
                                 y3="-1.365835"
                                 z3="-1.141628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.272195"
                                 y3="-2.137862"
                                 z3="0.012292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.750687"
                                 y3="-1.739384"
                                 z3="-0.924163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.728911"
                                 y3="3.095039"
                                 z3="0.57909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.168137"
                                 y3="1.951977"
                                 z3="1.297148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.185412"
                                 y3="4.698724"
                                 z3="1.762265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.221086"
                                 y3="4.134999"
                                 z3="2.113227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.395382"
                                 y3="-1.790776"
                                 z3="1.768263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.399626"
                                 y3="0.017027"
                                 z3="-2.044629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.501477"
                                 y3="-3.063588"
                                 z3="-0.2441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.299464"
                                 y3="-4.224802"
                                 z3="0.427428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.644399"
                                 y3="-3.611001"
                                 z3="1.450036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.93292"
                                 y3="-1.500957"
                                 z3="2.736988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.172929"
                                 y3="-2.710645"
                                 z3="3.153431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.671148"
                                 y3="-3.225589"
                                 z3="2.303617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.702091"
                                 y3="0.809405"
                                 z3="-3.164662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.014728"
                                 y3="2.412705"
                                 z3="-2.463069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.010126"
                                 y3="1.83742"
                                 z3="-3.84689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.555675"
                                 y3="-3.064743"
                                 z3="1.739096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.561877"
                                 y3="-1.25326"
                                 z3="-2.082549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.147615"
                                 y3="-2.7994"
                                 z3="-0.188768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23N3O/c1-16(24)22(14-13-21(2)3)23-15-19(17-9-5-4-6-10-17)18-11-7-8-12-20(18)23/h4-12,15H,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,24,22,23,16,15,17,18,13,12,10,8,9,14,11,6,7,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47O1NNNC3C3C3CC3CC3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s3;s2s7;s4s8;s7;s5;s6;s1s3;s12;s13s15;s11;s11;s4;s4;s14;s17;s18;s22s23;s8;s8;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.580409 0.000000 3.797385 2.552227 2.098783 2.746868 3.071410 4.113240 4.301912 1.103473 3.463865 2.204794 5.610977 3.392047 5.160288 3.355609 4.586860 5.339603 5.983928 6.783395 4.193727 2.889146 4.556836 7.366916 8.030412 8.288032 1.795486 0.000000 4.467331 2.175861 2.784656 4.743841 3.321477 3.360121 2.252985 3.538355 1.087723 3.444443 3.010229 4.658904 4.745950 3.498474 5.707194 5.742232 3.762336 3.760111 5.565492 5.008497 3.702288 4.913799 4.912093 5.401819 4.531907 3.821794 0.000000 4.028051 3.136541 2.727626 2.164708 4.347616 4.933707 4.285604 2.194482 3.091077 1.120750 5.192511 5.288544 6.267016 3.670629 6.525469 6.940142 5.457826 6.230825 2.978760 2.656089 4.762142 6.644929 7.293683 7.478186 3.092089 2.602021 2.630033 0.000000 2.894019 3.835205 2.780955 2.110178 5.097307 6.011693 5.543767 2.157086 4.201220 1.104437 6.608239 5.770446 7.356757 3.115417 7.142768 7.829660 7.085708 7.488704 2.531661 3.388418 4.445517 8.289464 8.636802 8.999125 2.435775 3.089097 3.737294 1.794901 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3.387886 2.211232 4.841460 2.875094 3.758938 5.218174 7.156730 6.850908 7.662692 5.423396 8.078940 4.233933 3.823720 3.668876 0.000000 6.493259 5.932730 5.445120 2.119777 6.593702 7.250026 7.038701 4.064471 6.232644 3.412481 7.894129 7.002188 8.222840 6.507794 7.989271 8.544696 7.665188 9.197554 2.676042 1.104623 7.877637 8.777370 10.144098 9.959758 4.340568 3.742470 6.111446 3.715861 4.212886 6.804883 8.892530 8.528446 9.424876 6.775512 9.581421 3.665083 3.120861 2.424339 1.781683 0.000000 6.210706 5.041739 4.826587 2.174003 5.844414 6.249694 5.749899 3.755258 4.975117 2.830782 6.415084 6.586178 7.322335 5.974625 7.589113 7.915396 6.121150 7.681767 2.791646 1.120256 7.163580 7.164449 8.537393 8.312835 4.436603 3.501131 4.717984 2.567583 3.713862 6.619074 7.868763 8.322661 8.840162 5.292922 8.141014 3.811544 2.677671 3.117268 1.797412 1.800749 0.000000 3.188062 2.776723 2.815453 6.234836 3.593780 4.160409 3.839665 4.238952 2.983930 4.770172 4.860989 4.401931 5.327919 2.185137 5.495816 5.886443 6.106800 4.990979 7.040786 6.975217 1.104210 7.207329 6.289194 7.289502 4.692767 4.872692 3.043802 4.609192 4.561809 4.504904 6.015969 6.298284 6.889169 6.378796 4.325092 6.823772 7.154539 8.078480 6.718916 8.022205 7.075340 0.000000 3.186522 2.788195 2.805806 6.588460 2.992926 3.882980 4.206706 4.213743 3.622357 5.248749 5.465474 3.246152 4.776752 2.182469 4.257900 4.918682 6.712221 5.724807 7.614897 7.256574 1.104462 7.923949 7.106376 8.098470 4.436492 4.659773 4.120272 5.330693 5.205146 3.198494 5.643391 4.875151 5.863384 6.870391 5.039929 7.419200 7.949902 8.545834 6.785042 8.232133 7.566728 1.777792 0.000000 2.563404 3.894208 3.397040 6.711541 4.547148 5.446569 5.436586 4.653724 4.543116 5.353876 6.581911 4.879631 6.481213 2.134906 5.999349 6.706416 7.819045 6.723842 7.448415 7.675979 1.099620 8.968051 8.030450 9.065138 4.687463 5.426981 4.633218 5.546606 4.936134 4.609771 7.299908 6.555858 7.661920 8.006388 5.985599 7.013524 7.762822 8.423222 7.439339 8.623637 7.993732 1.798112 1.799091 0.000000 10.024507 6.753921 7.922346 8.765127 6.787793 5.599787 4.704010 8.275252 5.576928 8.125397 3.453046 7.958565 5.831393 8.955884 8.087405 7.135419 2.176769 3.919095 9.546068 8.047844 8.918056 1.095938 3.439163 2.180072 9.366913 7.854819 5.682521 7.103575 8.822991 8.876067 5.223798 9.096695 7.578032 2.508128 5.015011 10.250823 9.026610 10.218780 7.714937 8.849534 7.250623 8.167005 8.870739 9.916864 0.000000 9.556677 6.757757 7.955002 10.252371 6.801807 5.612769 4.707653 8.977422 5.579709 9.083252 3.452701 7.978312 5.848056 8.391757 8.111212 7.157943 3.918530 2.176725 11.036695 10.115037 7.637897 3.439172 1.095933 2.180097 9.955897 8.936812 5.679958 8.157425 9.396916 8.896495 5.236973 9.123598 7.602549 5.014416 2.508066 11.360238 10.600759 11.984103 9.769896 11.149257 9.534739 6.683027 7.538954 8.366626 4.347286 0.000000 10.758102 7.654171 8.877430 10.388240 7.694063 6.403856 5.437059 9.574682 6.377080 9.484804 3.946151 8.904844 6.558536 9.624256 8.981170 7.920496 3.444345 3.444624 11.118247 9.933755 9.204548 2.181862 2.181675 1.095848 10.645816 9.344435 6.421116 8.448151 9.982025 9.867810 5.801793 10.006778 8.294739 4.350464 4.350623 11.652219 10.561861 11.932978 9.628193 10.848585 9.174105 8.294449 9.145361 10.071280 2.514227 2.513970 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2831883 0.1452002 0.1214269</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= 275 276 276 276 277 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 92379 LenC2= 15532 LenP2D= 48008.</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= 286 RedAO= T EigKep= 5.96D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47.</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">-1013.50057823223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.33324030481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.167337927421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.81367072182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.480430417008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.87114171191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057470990093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.98878602507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117644313164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99490601920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006119994130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99592902861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001023009402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99608125243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152223823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99609917455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017922122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99624839505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149220498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99624804138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000353664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99624898144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000940060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99624916181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99624920523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99624920877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99624920891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99624920895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99624920902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</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">-1013.99624921</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.010520177334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.361764265410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.335631119317e+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=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</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=  41041 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">-9.60206690e-01 -6.21829256e-01 6.28137060e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042050208 -0.009705299 0.004762105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006735739 0.004562794 0.000068568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054065381 0.003793625 -0.020149139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007988536 -0.002169206 0.003241254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017886309 0.021099510 0.006621335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022184172 0.006748386 0.009225832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007574822 -0.009071093 -0.006449091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008349979 0.008970924 -0.000297068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008224916 -0.015894303 -0.005333032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007854421 0.005190183 -0.005260656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010072529 0.000536312 0.002556072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007655729 0.001894516 -0.000990999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008281269 0.000923057 0.002440200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038858011 0.008694145 -0.004013775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018510034 0.008435344 -0.000391672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020449986 -0.004164207 0.003001778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001068503 -0.007433184 0.011164037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006680739 0.003500364 -0.011229795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010505615 -0.000616426 -0.003912300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013015036 0.001260824 0.009752935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003179590 0.001188572 -0.001970667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002561088 -0.007532459 0.007881776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006994255 0.000642970 -0.009061055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011547090 -0.007660279 -0.000853617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004147176 0.000289501 -0.003190257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001610675 -0.001387096 0.005674964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000821015 -0.002546048 -0.001128400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015528246 -0.005494470 0.003046117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003687756 0.000167736 -0.004553994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007134438 0.000850559 -0.001417540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005908244 -0.002565002 0.000137377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002707545 0.004939362 0.001755055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003604771 0.003788695 0.002760464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005024768 0.001782332 0.003156334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003685855 0.004450448 -0.002242352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260618 0.000397338 -0.006274753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011647922 -0.009408865 0.002020226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003441589 -0.001168626 0.004624738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001662715 0.006199230 -0.000265040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003499684 -0.004797955 0.001043903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014123297 -0.003110520 0.003859388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009105235 -0.001782800 -0.000035411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008066646 0.004071777 0.002772454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004380429 -0.000069142 -0.001573849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001580516 -0.004561940 0.004837986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003998448 0.000516160 -0.005347121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005701832 -0.003755744 -0.000463317</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054065381</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009638554</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">-1014.02116417739</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02118247464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018297252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02118121368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001260961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02118263520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001421520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02118266915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02118267357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02118267403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02118267407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02118267403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1014.02118267</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008858892006e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.283991319892e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.297886888948e+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=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</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=  41041 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="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-18.741844 -14.084271 -14.071377 -13.992903 -10.010288 -9.944574 -9.940948 -9.935418 -9.922991 -9.922320 -9.913411 -9.913063 -9.912893 -9.912069 -9.911200 -9.910431 -9.910138 -9.909978 -9.908977 -9.908864 -9.907657 -9.906726 -9.903013 -9.902539 -0.977145 -0.938593 -0.843185 -0.834149 -0.780858 -0.764523 -0.725704 -0.701306 -0.680632 -0.676909 -0.676854 -0.663228 -0.646810 -0.638170 -0.598724 -0.583511 -0.570382 -0.548261 -0.547445 -0.528404 -0.516722 -0.505294 -0.474236 -0.464528 -0.450733 -0.439703 -0.429104 -0.425680 -0.422152 -0.415863 -0.406818 -0.404570 -0.396706 -0.394211 -0.389272 -0.378272 -0.375787 -0.375125 -0.370565 -0.366213 -0.358792 -0.350080 -0.347685 -0.341975 -0.330491 -0.328507 -0.324918 -0.317865 -0.315588 -0.311879 -0.305937 -0.303490 -0.299997 -0.299233 -0.252974 -0.229650 -0.229150 -0.223590 -0.214926 -0.206950 -0.189315 -0.163058 -0.054358 -0.043207 -0.041626 -0.033513 -0.019794 0.011810 0.056801 0.066900 0.075362 0.087762 0.090916 0.095696 0.097399 0.100590 0.109447 0.110501 0.112442 0.118165 0.120559 0.125631 0.127735 0.132750 0.135951 0.137932 0.139111 0.142668 0.150228 0.153401 0.155084 0.161081 0.163487 0.172021 0.178795 0.182633 0.189532 0.191572 0.194202 0.199769 0.206007 0.209535 0.211523 0.214687 0.218311 0.223971 0.233155 0.235935 0.240731 0.245960 0.249238 0.252449 0.258580 0.271466 0.278435 0.280033 0.282584 0.287557 0.290597 0.293018 0.301684 0.308355 0.310662 0.313063 0.322361 0.331490 0.336065 0.338870 0.345762 0.349023 0.351103 0.354743 0.358667 0.360996 0.367009 0.369189 0.374099 0.375932 0.385840 0.386671 0.391299 0.395884 0.404260 0.410137 0.417486 0.419345 0.424092 0.427116 0.438849 0.441028 0.451467 0.454775 0.464174 0.471334 0.473425 0.482316 0.485747 0.488117 0.495280 0.496503 0.510832 0.511726 0.536092 0.548317 0.564143 0.577065 0.582010 0.592307 0.609042 0.612531 0.620141 0.623376 0.629324 0.640893 0.659188 0.662353 0.672495 0.680833 0.699827 0.706100 0.730065 0.740493 0.756741 0.763002 0.783620 0.809639 0.824457 0.842773 0.850664 0.855529 0.868331 0.874803 0.898715 0.902011 0.913250 0.919360 0.926379 0.930286 0.946436 0.949017 0.959903 0.964553 0.975413 0.997415 1.018556 1.022337 1.028354 1.036317 1.041102 1.073511 1.092593 1.100147 1.110641 1.114734 1.124320 1.125840 1.139124 1.145971 1.154154 1.159254 1.184893 1.195473 1.218609 1.229554 1.241607 1.251569 1.279893 1.291013 1.311001 1.319317 1.351389 1.394848 1.453096 1.461769 1.500083 1.516736 1.552829 1.672236 22.270364 22.395448 22.418279 22.498151 22.511244 22.549180 22.561726 22.571275 22.585099 22.591786 22.594481 22.625257 22.647167 22.655042 22.668973 22.680873 22.686787 22.753562 22.775583 22.794583 31.475690 31.517251 31.521350 41.546333</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">29.117545 22.045742 22.047035 22.050231 15.958547 15.952873 15.954615 15.957512 15.958015 15.954491 15.952886 15.952883 15.957740 15.954834 15.957909 15.956130 15.955368 15.956537 15.954838 15.954871 15.956490 15.954766 15.956333 15.954659 2.081286 2.416751 1.794893 1.822305 1.505028 1.578749 1.657183 1.524356 1.635533 1.680265 1.609626 1.608492 1.666610 1.419498 1.525729 1.638653 1.564697 1.570114 1.453025 1.485555 1.503160 1.362342 1.273457 1.141650 1.440521 1.339030 1.216733 1.286892 1.254126 1.396438 1.302331 1.180822 1.342341 1.111988 1.224964 1.152264 1.189099 1.389702 1.237767 1.335178 1.548846 1.239062 1.626583 1.240087 1.331489 1.175250 1.162307 1.286186 1.391149 1.502778 1.311216 1.270923 1.208937 1.474273 1.232746 1.160423 1.605923 1.643790 1.913291 1.637243 1.504228 1.670713 1.427976 1.483237 1.366212 2.130977 1.598261 1.609131 2.278501 1.423547 1.138925 1.366478 1.645759 1.254441 1.341405 1.348836 1.562317 1.252893 1.379865 1.178310 1.185063 1.267682 1.162550 1.211011 1.212202 1.275966 1.159412 1.204789 1.288409 1.270378 1.189134 1.192331 1.111369 1.238181 1.504199 1.155509 1.291876 1.377684 1.262336 1.385440 1.534375 1.235721 1.115939 1.812519 1.237834 1.246440 1.207178 1.210430 1.398113 1.478451 1.338213 1.495776 1.477067 1.363530 1.379133 1.486364 1.675744 1.612140 1.667668 1.602897 1.676277 1.652785 1.435103 1.385484 1.344147 1.453543 1.646324 1.753560 1.599137 1.732816 1.954191 1.978811 1.489529 2.055221 1.675432 1.981297 1.635443 2.563787 2.136663 1.850361 1.601104 1.838440 1.841842 2.381568 2.084465 2.272831 1.887871 1.988888 2.097399 2.050543 1.902939 1.894926 1.981836 2.138982 1.885929 1.898069 1.849227 2.075123 2.874422 2.310621 1.914069 2.042021 2.094850 2.109219 2.000719 1.786555 2.361954 1.932316 2.938733 2.164965 2.227149 2.919082 2.194897 2.261825 2.487862 2.012206 2.523951 2.543941 2.303208 2.860474 2.736690 2.339826 2.534015 2.338284 2.560171 2.373395 2.475649 2.618045 2.670227 2.666605 2.593109 2.588318 2.942693 2.826681 2.893616 2.897058 2.912374 2.954569 2.973276 2.922464 2.947139 2.926574 2.908567 2.814871 2.786918 2.846892 2.720125 2.892863 3.011320 2.889336 2.665139 2.703135 2.615829 2.716919 2.661390 2.649617 2.719167 2.586200 2.544910 2.694726 2.777617 2.736465 2.920964 2.775838 2.724519 2.722639 2.673633 2.838906 2.673243 2.768187 3.091165 3.518496 3.240620 3.834495 3.501786 2.950896 3.971941 5.052705 57.410410 57.405389 57.405508 57.396773 57.406941 57.406454 57.400164 57.407202 57.405941 57.398396 57.400370 57.388531 57.387542 57.399943 57.395384 57.398762 57.402342 57.392920 57.380966 57.382904 80.078835 80.066889 80.068814 105.845448</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.008858892006D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5743.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T01:24:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.230077 -0.137050 -0.155739 -0.036970 0.276932 0.144075 0.198724 -0.397033 -0.436753 -0.365541 0.320002 -0.375555 -0.420742 0.211773 -0.224405 -0.249287 -0.424819 -0.425745 -0.638555 -0.657595 -0.790244 -0.225375 -0.225319 -0.250024 0.268618 0.245322 0.300522 0.189877 0.260354 0.251421 0.247964 0.230539 0.230877 0.250343 0.250812 0.235051 0.191743 0.231544 0.241714 0.226949 0.197132 0.247382 0.255407 0.262856 0.232221 0.232490 0.234183</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="81">-9.94457 -9.94095 -9.93542 -9.92299 -9.92232 -9.91341 -9.91306 -9.91289 -9.91207 -9.91120 -9.91043 -9.91014 -9.90998 -9.90898 -9.90886 -9.90766 -9.90673 -9.90301 -9.90254 -0.97715 -0.93859 -0.84318 -0.83415 -0.78086 -0.76452 -0.72570 -0.70131 -0.68063 -0.67691 -0.67685 -0.66323 -0.64681 -0.63817 -0.59872 -0.58351 -0.57038 -0.54826 -0.54744 -0.52840 -0.51672 -0.50529 -0.47424 -0.46453 -0.45073 -0.43970 -0.42910 -0.42568 -0.42215 -0.41586 -0.40682 -0.40457 -0.39671 -0.39421 -0.38927 -0.37827 -0.37579 -0.37512 -0.37056 -0.36621 -0.35879 -0.35008 -0.34769 -0.34197 -0.33049 -0.32851 -0.32492 -0.31786 -0.31559 -0.31188 -0.30594 -0.30349 -0.30000 -0.29923 -0.25297 -0.22965 -0.22915 -0.22359 -0.21493 -0.20695 -0.18932 -0.16306</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.05436 -0.04321 -0.04163 -0.03351 -0.01979 0.01181 0.05680 0.06690 0.07536 0.08776 0.09092 0.09570 0.09740 0.10059 0.10945 0.11050 0.11244 0.11817 0.12056 0.12563 0.12774 0.13275 0.13595 0.13793 0.13911 0.14267 0.15023 0.15340 0.15508 0.16108 0.16349 0.17202 0.17879 0.18263 0.18953 0.19157 0.19420 0.19977 0.20601 0.20953 0.21152 0.21469 0.21831 0.22397 0.23316 0.23594 0.24073 0.24596 0.24924 0.25245 0.25858 0.27147 0.27843 0.28003 0.28258 0.28756 0.29060 0.29302 0.30168 0.30836 0.31066 0.31306 0.32236 0.33149 0.33606 0.33887 0.34576 0.34902 0.35110 0.35474 0.35867 0.36100 0.36701 0.36919 0.37410 0.37593 0.38584 0.38667 0.39130 0.39588 0.40426 0.41014 0.41749 0.41934 0.42409 0.42712 0.43885 0.44103 0.45147 0.45478 0.46417 0.47133 0.47343 0.48232 0.48575 0.48812 0.49528 0.49650 0.51083 0.51173 0.53609 0.54832 0.56414 0.57707 0.58201 0.59231 0.60904 0.61253 0.62014 0.62338 0.62932 0.64089 0.65919 0.66235 0.67249 0.68083 0.69983 0.70610 0.73007 0.74049 0.75674 0.76300 0.78362 0.80964 0.82446 0.84277 0.85066 0.85553 0.86833 0.87480 0.89871 0.90201 0.91325 0.91936 0.92638 0.93029 0.94644 0.94902 0.95990 0.96455 0.97541 0.99742 1.01856 1.02234 1.02835 1.03632 1.04110 1.07351 1.09259 1.10015 1.11064 1.11473 1.12432 1.12584 1.13912 1.14597 1.15415 1.15925 1.18489 1.19547 1.21861 1.22955 1.24161 1.25157 1.27989 1.29101 1.31100 1.31932 1.35139 1.39485 1.45310 1.46177 1.50008 1.51674 1.55283 1.67224 22.27036 22.39545 22.41828 22.49815 22.51124 22.54918 22.56173 22.57127 22.58510 22.59179 22.59448 22.62526 22.64717 22.65504 22.66897 22.68087 22.68679 22.75356 22.77558 22.79458 31.47569 31.51725 31.52135 41.54633</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="286">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="286">-18.74184 -14.08427 -14.07138 -13.99290 -10.01029 -9.94457 -9.94095 -9.93542 -9.92299 -9.92232 -9.91341 -9.91306 -9.91289 -9.91207 -9.91120 -9.91043 -9.91014 -9.90998 -9.90898 -9.90886 -9.90766 -9.90673 -9.90301 -9.90254 -0.97715 -0.93859 -0.84318 -0.83415 -0.78086 -0.76452 -0.72570 -0.70131 -0.68063 -0.67691 -0.67685 -0.66323 -0.64681 -0.63817 -0.59872 -0.58351 -0.57038 -0.54826 -0.54744 -0.52840 -0.51672 -0.50529 -0.47424 -0.46453 -0.45073 -0.43970 -0.42910 -0.42568 -0.42215 -0.41586 -0.40682 -0.40457 -0.39671 -0.39421 -0.38927 -0.37827 -0.37579 -0.37512 -0.37056 -0.36621 -0.35879 -0.35008 -0.34769 -0.34197 -0.33049 -0.32851 -0.32492 -0.31786 -0.31559 -0.31188 -0.30594 -0.30349 -0.30000 -0.29923 -0.25297 -0.22965 -0.22915 -0.22359 -0.21493 -0.20695 -0.18932 -0.16306 -0.05436 -0.04321 -0.04163 -0.03351 -0.01979 0.01181 0.05680 0.06690 0.07536 0.08776 0.09092 0.09570 0.09740 0.10059 0.10945 0.11050 0.11244 0.11817 0.12056 0.12563 0.12774 0.13275 0.13595 0.13793 0.13911 0.14267 0.15023 0.15340 0.15508 0.16108 0.16349 0.17202 0.17879 0.18263 0.18953 0.19157 0.19420 0.19977 0.20601 0.20953 0.21152 0.21469 0.21831 0.22397 0.23316 0.23594 0.24073 0.24596 0.24924 0.25245 0.25858 0.27147 0.27843 0.28003 0.28258 0.28756 0.29060 0.29302 0.30168 0.30836 0.31066 0.31306 0.32236 0.33149 0.33606 0.33887 0.34576 0.34902 0.35110 0.35474 0.35867 0.36100 0.36701 0.36919 0.37410 0.37593 0.38584 0.38667 0.39130 0.39588 0.40426 0.41014 0.41749 0.41934 0.42409 0.42712 0.43885 0.44103 0.45147 0.45478 0.46417 0.47133 0.47343 0.48232 0.48575 0.48812 0.49528 0.49650 0.51083 0.51173 0.53609 0.54832 0.56414 0.57707 0.58201 0.59231 0.60904 0.61253 0.62014 0.62338 0.62932 0.64089 0.65919 0.66235 0.67249 0.68083 0.69983 0.70610 0.73007 0.74049 0.75674 0.76300 0.78362 0.80964 0.82446 0.84277 0.85066 0.85553 0.86833 0.87480 0.89871 0.90201 0.91325 0.91936 0.92638 0.93029 0.94644 0.94902 0.95990 0.96455 0.97541 0.99742 1.01856 1.02234 1.02835 1.03632 1.04110 1.07351 1.09259 1.10015 1.11064 1.11473 1.12432 1.12584 1.13912 1.14597 1.15415 1.15925 1.18489 1.19547 1.21861 1.22955 1.24161 1.25157 1.27989 1.29101 1.31100 1.31932 1.35139 1.39485 1.45310 1.46177 1.50008 1.51674 1.55283 1.67224 22.27036 22.39545 22.41828 22.49815 22.51124 22.54918 22.56173 22.57127 22.58510 22.59179 22.59448 22.62526 22.64717 22.65504 22.66897 22.68087 22.68679 22.75356 22.77558 22.79458 31.47569 31.51725 31.52135 41.54633</array>
                        <matrix cols="286"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="286">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="286">1.13252 0.85919 0.97312 0.86236 1.04645 1.07822 1.25146 0.23269 0.39797 0.42868 1.15913 0.83105 0.81786 0.73309 0.90054 1.02820 1.15082 0.06537 0.16548 0.34375 1.15922 0.83106 0.82014 0.72473 0.85457 1.19261 1.00865 0.04911 0.38269 0.12537 1.15936 0.83100 0.82999 0.72211 1.04582 1.06651 0.90467 0.21161 0.25387 0.05911 1.17432 0.81385 0.75997 0.30810 0.89971 0.87006 0.82836 -0.05179 -0.03436 0.14510 1.17432 0.81383 0.74915 0.48082 0.89583 0.89047 0.83575 -0.11089 -0.03530 0.16017 1.17425 0.81388 0.73909 0.46586 0.90171 0.88264 0.84835 -0.10521 -0.09736 0.18877 1.17435 0.81414 0.73843 0.62676 0.89382 0.88392 0.85028 0.13979 0.08832 0.15565 1.17437 0.81405 0.75575 0.51273 0.85716 0.87315 0.86228 0.08469 0.22389 0.25645 1.17435 0.81418 0.73393 0.62816 0.89225 0.86177 0.87282 0.16473 0.06962 0.13232 1.17436 0.81386 0.75084 0.47256 0.87760 0.83187 0.88719 -0.05429 0.05627 -0.10145 1.17432 0.81410 0.74638 0.53531 0.93510 0.88047 0.81859 0.16073 0.08532 0.20787 1.17437 0.81400 0.74997 0.56960 0.93359 0.88640 0.79426 0.19005 0.09170 0.20166 1.17462 0.81416 0.79901 0.22913 0.87912 0.75059 0.83137 0.04473 0.15109 0.08545 1.17441 0.81416 0.75346 0.53924 0.90107 0.90192 0.79755 -0.00811 0.14454 0.20481 1.17440 0.81417 0.75273 0.52511 0.90488 0.89467 0.80759 0.03788 0.09997 0.23391 1.17442 0.81398 0.75345 0.55751 0.89309 0.82040 0.88979 0.15095 0.15408 0.19591 1.17442 0.81398 0.75342 0.55778 0.88059 0.83431 0.88842 0.08292 0.22376 0.19571 1.17431 0.81434 0.73475 0.68537 0.89221 0.84361 0.93600 0.17518 0.13751 0.22425 1.17430 0.81434 0.73423 0.68905 0.90814 0.93515 0.83166 0.19842 0.21282 0.11882 1.17417 0.81428 0.72437 0.72494 0.91303 0.92098 0.91010 0.18017 0.20394 0.20693 1.17442 0.81415 0.75578 0.51755 0.88044 0.83140 0.89087 0.03042 0.20083 0.12357 1.17442 0.81415 0.75577 0.51763 0.88973 0.82141 0.89146 0.10556 0.12091 0.12826 1.17443 0.81417 0.75527 0.53521 0.89921 0.82764 0.87405 0.15560 0.17246 0.03447 0.50701 0.23129 0.51455 0.25467 0.51218 0.19405 0.51253 0.29899 0.51408 0.23760 0.51277 0.23902 0.51392 0.24009 0.51561 0.25977 0.51580 0.26013 0.51507 0.24058 0.51512 0.24079 0.51341 0.25093 0.50935 0.30243 0.51306 0.26426 0.51542 0.26187 0.51305 0.25966 0.50825 0.30094 0.50521 0.24484 0.50419 0.23907 0.50586 0.23519 0.51597 0.25691 0.51595 0.25677 0.51587 0.25453</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.262659 -0.195302 -0.148152 -0.084054 0.286676 0.145845 0.188033 -0.365448 -0.414525 -0.344110 0.291195 -0.358184 -0.405597 0.240724 -0.223045 -0.245296 -0.403586 -0.405309 -0.617513 -0.616928 -0.772917 -0.219439 -0.219308 -0.242506 0.261695 0.230780 0.293766 0.188484 0.248316 0.248211 0.245988 0.224626 0.224076 0.244350 0.244095 0.235661 0.188216 0.222676 0.222711 0.227296 0.190814 0.249948 0.256744 0.258947 0.227121 0.227283 0.229602</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">-9.48408667e-01 -6.16775637e-01 4.40821552e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4106 -1.5677 1.1205</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0861</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.6109 -132.6043 -140.5889</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2389 10.0819 -0.8751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.6762 8.3304 0.3458 -3.2389 10.0819 -0.8751</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-160.7882 34.6660 -11.9308 6.0051 -53.9280 34.6546 -38.7366 1.3668 25.4876 4.9604</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7954.6515 -3412.8954 -1657.3294 141.4692 280.8294 100.4351 146.7553 88.5205 47.2457 -1710.2744 -1642.7026 -814.8335 48.0462 -36.3991 10.3764</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1014.0211827</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.02E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.912E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.4505486,6.193451,0.2570976,-2.4080392,7.4956447,-0.6506176</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H23N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9484087 -0.6167756 0.4408216</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.76608166"
                        y3="0.81524109"
                        z3="-2.2839407">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000055300 -0.000018948 -0.000044718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000121452 -0.000021318 0.000057651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000175343 0.000030019 -0.000073624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020883 0.000024318 0.000003731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012637 -0.000027533 -0.000017742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013329 -0.000032628 0.000027075</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000002946 -0.000005249 0.000008423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000001568 0.000001333 0.000005915</array>
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                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23N3O/c1-16(24)22(14-13-21(2)3)23-15-19(17-9-5-4-6-10-17)18-11-7-8-12-20(18)23/h4-12,15H,13-14H2,1-3H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000053086</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H23N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        id="a2"
                        x3="0.72661"
                        y3="0.56023"
                        z3="-0.39925"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.08428"
                        y3="0.47889"
                        z3="-0.73421"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.13955"
                        y3="-2.15868"
                        z3="1.10705"/>
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                        id="a5"
                        x3="0.12415"
                        y3="1.63215"
                        z3="0.2856"/>
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                        id="a6"
                        x3="-1.25588"
                        y3="1.27962"
                        z3="0.47598"/>
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                        id="a7"
                        x3="-1.46315"
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                        z3="-0.10978"/>
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                        id="a8"
                        x3="3.02514"
                        y3="-0.09209"
                        z3="0.26454"/>
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                        x3="-0.23604"
                        y3="-0.44803"
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                        id="a10"
                        x3="3.2589"
                        y3="-1.60816"
                        z3="0.0560"/>
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                        id="a11"
                        x3="-2.74369"
                        y3="-0.80366"
                        z3="-0.13914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6727"
                        y3="2.85091"
                        z3="0.73513"/>
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                        id="a13"
                        x3="-2.11155"
                        y3="2.19595"
                        z3="1.14203"/>
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                        id="a14"
                        x3="2.54137"
                        y3="0.9263"
                        z3="-1.99069"/>
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                        id="a15"
                        x3="-0.1997"
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                        z3="1.39587"/>
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                        id="a16"
                        x3="-1.5752"
                        y3="3.41681"
                        z3="1.59617"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.0886"
                        y3="-1.67665"
                        z3="0.92719"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.65373"
                        y3="-0.65879"
                        z3="-1.22016"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.92564"
                        y3="-3.32628"
                        z3="0.66032"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.44009"
                        y3="-2.41466"
                        z3="2.38173"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.50006"
                        y3="1.53288"
                        z3="-2.92155"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.3069"
                        y3="-2.39278"
                        z3="0.90985"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.87265"
                        y3="-1.37429"
                        z3="-1.23912"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.20291"
                        y3="-2.24424"
                        z3="-0.17417"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.99114"
                        y3="0.4281"
                        z3="0.16082"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.61002"
                        y3="0.11746"
                        z3="1.26525"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.03847"
                        y3="-1.36584"
                        z3="-1.14163"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.27219"
                        y3="-2.13786"
                        z3="0.01229"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.75069"
                        y3="-1.73938"
                        z3="-0.92416"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.72891"
                        y3="3.09504"
                        z3="0.57909"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.16814"
                        y3="1.95198"
                        z3="1.29715"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.18541"
                        y3="4.69872"
                        z3="1.76227"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.22109"
                        y3="4.1350"
                        z3="2.11323"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.39538"
                        y3="-1.79078"
                        z3="1.76826"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.39963"
                        y3="0.01703"
                        z3="-2.04463"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.50148"
                        y3="-3.06359"
                        z3="-0.2441"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.29946"
                        y3="-4.2248"
                        z3="0.42743"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.6444"
                        y3="-3.6110"
                        z3="1.45004"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.93292"
                        y3="-1.50096"
                        z3="2.73699"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.17293"
                        y3="-2.71065"
                        z3="3.15343"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.67115"
                        y3="-3.22559"
                        z3="2.30362"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.70209"
                        y3="0.80941"
                        z3="-3.16466"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.01473"
                        y3="2.41271"
                        z3="-2.46307"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.01013"
                        y3="1.83742"
                        z3="-3.84689"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.55567"
                        y3="-3.06474"
                        z3="1.7391"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.56188"
                        y3="-1.25326"
                        z3="-2.08255"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.14762"
                        y3="-2.7994"
                        z3="-0.18877"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</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/C20H23N3O/c1-16(24)22(14-13-21(2)3)23-15-19(17-9-5-4-6-10-17)18-11-7-8-12-20(18)23/h4-12,15H,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,24,22,23,16,15,17,18,13,12,10,8,9,14,11,6,7,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47O1NNNC3C3C3CC3CC3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s3;s2s7;s4s8;s7;s5;s6;s1s3;s12;s13s15;s11;s11;s4;s4;s14;s17;s18;s22s23;s8;s8;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/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-20694.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=000053086-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">000053086</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000218 0.000052 0.091007 0.025216</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">-3.052698e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1963.2243005914</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="3.766082"
                                 y3="0.815241"
                                 z3="-2.283941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.726608"
                                 y3="0.560227"
                                 z3="-0.399251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.08428"
                                 y3="0.478885"
                                 z3="-0.734213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.139554"
                                 y3="-2.158675"
                                 z3="1.107051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.124146"
                                 y3="1.632145"
                                 z3="0.285603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.255877"
                                 y3="1.279618"
                                 z3="0.475979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.463153"
                                 y3="-0.040561"
                                 z3="-0.10978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.025144"
                                 y3="-0.092088"
                                 z3="0.264544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.236044"
                                 y3="-0.448034"
                                 z3="-0.626436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.258902"
                                 y3="-1.608162"
                                 z3="0.055995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.743694"
                                 y3="-0.803661"
                                 z3="-0.139137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.672699"
                                 y3="2.850907"
                                 z3="0.735133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.11155"
                                 y3="2.195952"
                                 z3="1.142034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.541372"
                                 y3="0.926304"
                                 z3="-1.990693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.199696"
                                 y3="3.740678"
                                 z3="1.395865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.575204"
                                 y3="3.416813"
                                 z3="1.596174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.088599"
                                 y3="-1.676645"
                                 z3="0.927188">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.65373"
                                 y3="-0.658792"
                                 z3="-1.220161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.925635"
                                 y3="-3.326279"
                                 z3="0.660316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.440087"
                                 y3="-2.414661"
                                 z3="2.381727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.50006"
                                 y3="1.532884"
                                 z3="-2.92155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.3069"
                                 y3="-2.392781"
                                 z3="0.909845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.872646"
                                 y3="-1.374293"
                                 z3="-1.239116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.202909"
                                 y3="-2.244242"
                                 z3="-0.174168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.991144"
                                 y3="0.428103"
                                 z3="0.160816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.610023"
                                 y3="0.117461"
                                 z3="1.265251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.038473"
                                 y3="-1.365835"
                                 z3="-1.141628">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.272195"
                                 y3="-2.137862"
                                 z3="0.012292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.750687"
                                 y3="-1.739384"
                                 z3="-0.924163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.728911"
                                 y3="3.095039"
                                 z3="0.57909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.168137"
                                 y3="1.951977"
                                 z3="1.297148">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.185412"
                                 y3="4.698724"
                                 z3="1.762265">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.221086"
                                 y3="4.134999"
                                 z3="2.113227">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.395382"
                                 y3="-1.790776"
                                 z3="1.768263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.399626"
                                 y3="0.017027"
                                 z3="-2.044629">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                                 y3="-3.063588"
                                 z3="-0.2441">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                                 y3="-4.224802"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.644399"
                                 y3="-3.611001"
                                 z3="1.450036">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.93292"
                                 y3="-1.500957"
                                 z3="2.736988">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 y3="-2.710645"
                                 z3="3.153431">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                                 y3="-3.225589"
                                 z3="2.303617">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.702091"
                                 y3="0.809405"
                                 z3="-3.164662">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.014728"
                                 y3="2.412705"
                                 z3="-2.463069">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.010126"
                                 y3="1.83742"
                                 z3="-3.84689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.555675"
                                 y3="-3.064743"
                                 z3="1.739096">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.561877"
                                 y3="-1.25326"
                                 z3="-2.082549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.147615"
                                 y3="-2.7994"
                                 z3="-0.188768">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23N3O/c1-16(24)22(14-13-21(2)3)23-15-19(17-9-5-4-6-10-17)18-11-7-8-12-20(18)23/h4-12,15H,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,24,22,23,16,15,17,18,13,12,10,8,9,14,11,6,7,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47O1NNNC3C3C3CC3CC3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s3;s2s7;s4s8;s7;s5;s6;s1s3;s12;s13s15;s11;s11;s4;s4;s14;s17;s18;s22s23;s8;s8;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.556064 5.790711 3.369120 2.298101 7.269015 10.133782 9.619747 10.817330 8.248032 9.589668 0.000000 5.747874 6.028698 5.327393 2.180903 7.194249 7.820666 7.141724 4.327788 5.995451 2.840341 7.850559 7.956995 9.101530 5.955845 9.199412 9.709375 7.831114 8.870416 1.119674 2.799004 7.225183 8.812408 9.748352 9.725206 4.670725 4.734069 5.365787 2.938958 2.881884 7.759563 9.730060 9.916478 10.735258 7.248675 9.131274 1.801167 0.000000 6.087880 6.708478 5.845730 2.119304 7.701927 8.513563 8.105453 4.544077 6.992546 3.412523 8.987031 8.184445 9.693829 6.484946 9.391675 10.076418 8.959931 10.114381 1.105145 2.675494 7.921229 10.040130 11.083440 11.053061 4.550791 4.810718 6.571446 3.950823 3.567340 7.814126 10.422614 9.947339 11.059213 8.249398 10.352278 1.786109 1.797590 0.000000 5.591839 4.353422 4.085242 2.131960 4.869787 5.512693 5.437123 2.847173 4.739578 2.702865 6.401739 5.296673 6.454277 5.328778 6.251930 6.768242 6.290066 7.729957 3.408120 1.103759 6.578475 7.519893 8.760839 8.672890 3.387886 2.211232 4.841461 2.875095 3.758938 5.218174 7.156730 6.850907 7.662692 5.423396 8.078940 4.233933 3.823721 3.668876 0.000000 6.493259 5.932730 5.445120 2.119777 6.593702 7.250026 7.038701 4.064470 6.232644 3.412481 7.894129 7.002188 8.222839 6.507794 7.989271 8.544696 7.665188 9.197554 2.676041 1.104623 7.877637 8.777370 10.144098 9.959758 4.340568 3.742470 6.111446 3.715861 4.212886 6.804882 8.892529 8.528446 9.424876 6.775512 9.581420 3.665082 3.120861 2.424339 1.781682 0.000000 6.210707 5.041739 4.826588 2.174004 5.844414 6.249694 5.749899 3.755258 4.975117 2.830782 6.415083 6.586178 7.322334 5.974626 7.589113 7.915395 6.121149 7.681767 2.791646 1.120256 7.163580 7.164449 8.537393 8.312836 4.436604 3.501132 4.717984 2.567583 3.713862 6.619074 7.868762 8.322661 8.840162 5.292922 8.141013 3.811544 2.677672 3.117269 1.797412 1.800749 0.000000 3.188063 2.776723 2.815452 6.234836 3.593779 4.160409 3.839665 4.238953 2.983931 4.770172 4.860989 4.401931 5.327919 2.185137 5.495815 5.886443 6.106800 4.990978 7.040786 6.975217 1.104210 7.207329 6.289194 7.289502 4.692767 4.872691 3.043801 4.609191 4.561809 4.504904 6.015969 6.298283 6.889169 6.378795 4.325092 6.823772 7.154540 8.078480 6.718917 8.022205 7.075340 0.000000 3.186523 2.788195 2.805805 6.588460 2.992926 3.882980 4.206706 4.213743 3.622358 5.248750 5.465474 3.246152 4.776752 2.182469 4.257900 4.918682 6.712222 5.724807 7.614898 7.256575 1.104462 7.923949 7.106377 8.098471 4.436493 4.659773 4.120272 5.330694 5.205146 3.198495 5.643391 4.875151 5.863384 6.870391 5.039929 7.419200 7.949903 8.545834 6.785043 8.232133 7.566729 1.777792 0.000000 2.563404 3.894208 3.397039 6.711540 4.547148 5.446569 5.436586 4.653725 4.543116 5.353876 6.581910 4.879631 6.481213 2.134906 5.999349 6.706416 7.819045 6.723841 7.448415 7.675979 1.099620 8.968051 8.030451 9.065138 4.687464 5.426981 4.633217 5.546606 4.936133 4.609771 7.299908 6.555857 7.661920 8.006388 5.985599 7.013523 7.762822 8.423221 7.439339 8.623636 7.993732 1.798112 1.799092 0.000000 10.024507 6.753921 7.922346 8.765127 6.787792 5.599786 4.704010 8.275252 5.576927 8.125397 3.453046 7.958565 5.831393 8.955884 8.087405 7.135419 2.176769 3.919095 9.546068 8.047844 8.918056 1.095938 3.439162 2.180072 9.366913 7.854819 5.682522 7.103574 8.822991 8.876066 5.223797 9.096695 7.578032 2.508128 5.015011 10.250823 9.026610 10.218780 7.714938 8.849534 7.250622 8.167005 8.870739 9.916864 0.000000 9.556677 6.757756 7.955002 10.252370 6.801806 5.612769 4.707653 8.977421 5.579709 9.083252 3.452701 7.978312 5.848056 8.391757 8.111212 7.157943 3.918530 2.176725 11.036694 10.115037 7.637897 3.439171 1.095932 2.180097 9.955897 8.936811 5.679958 8.157424 9.396916 8.896495 5.236973 9.123598 7.602549 5.014416 2.508066 11.360237 10.600759 11.984103 9.769896 11.149256 9.534738 6.683027 7.538954 8.366626 4.347285 0.000000 10.758102 7.654171 8.877430 10.388240 7.694063 6.403856 5.437059 9.574682 6.377080 9.484805 3.946152 8.904844 6.558536 9.624256 8.981170 7.920496 3.444345 3.444624 11.118247 9.933755 9.204549 2.181862 2.181675 1.095848 10.645817 9.344435 6.421116 8.448151 9.982025 9.867810 5.801794 10.006779 8.294739 4.350465 4.350623 11.652219 10.561862 11.932978 9.628194 10.848585 9.174105 8.294449 9.145362 10.071281 2.514227 2.513970 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H23N3O</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="-3.550179"
                                 y3="1.400182"
                                 z3="2.109448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.526916"
                                 y3="0.708176"
                                 z3="0.31042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.888104"
                                 y3="0.757051"
                                 z3="0.637327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.100936"
                                 y3="-1.967068"
                                 z3="-0.863897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.144752"
                                 y3="1.640187"
                                 z3="-0.50273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.500173"
                                 y3="1.179853"
                                 z3="-0.62885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.621133"
                                 y3="-0.06156"
                                 z3="0.128258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8601"
                                 y3="0.118968"
                                 z3="-0.288321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.368903"
                                 y3="-0.319432"
                                 z3="0.679788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.190502"
                                 y3="-1.338533"
                                 z3="0.115585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.850439"
                                 y3="-0.892734"
                                 z3="0.272917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.32369"
                                 y3="2.820673"
                                 z3="-1.115415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.41458"
                                 y3="1.944588"
                                 z3="-1.399897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.319929"
                                 y3="1.394553"
                                 z3="1.818418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.605697"
                                 y3="3.55879"
                                 z3="-1.877488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.958469"
                                 y3="3.125777"
                                 z3="-2.017286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.142612"
                                 y3="-1.919026"
                                 z3="-0.664884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.764296"
                                 y3="-0.663346"
                                 z3="1.335937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.961155"
                                 y3="-3.013749"
                                 z3="-0.276294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.414991"
                                 y3="-2.432784"
                                 z3="-2.085441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.245201"
                                 y3="2.052584"
                                 z3="2.673239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.31283"
                                 y3="-2.701435"
                                 z3="-0.539051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.935164"
                                 y3="-1.444952"
                                 z3="1.463291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.212913"
                                 y3="-2.467142"
                                 z3="0.526284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.791391"
                                 y3="0.707768"
                                 z3="-0.265367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.429211"
                                 y3="0.167832"
                                 z3="-1.303012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.034874"
                                 y3="-1.141973"
                                 z3="1.308271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.239635"
                                 y3="-1.918525"
                                 z3="0.24026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.69285"
                                 y3="-1.307834"
                                 z3="1.098685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.362741"
                                 y3="3.148961"
                                 z3="-1.005255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.454011"
                                 y3="1.616556"
                                 z3="-1.509152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.283512"
                                 y3="4.482137"
                                 z3="-2.371488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.650418"
                                 y3="3.727355"
                                 z3="-2.61696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.446301"
                                 y3="-2.099829"
                                 z3="-1.491591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.550992"
                                 y3="0.130212"
                                 z3="2.061068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.522085"
                                 y3="-2.598141"
                                 z3="0.578807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.394173"
                                 y3="-3.910978"
                                 z3="0.080332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.69398"
                                 y3="-3.354909"
                                 z3="-1.029901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.84957"
                                 y3="-1.607698"
                                 z3="-2.552147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.162641"
                                 y3="-2.781819"
                                 z3="-2.81987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.699451"
                                 y3="-3.272785"
                                 z3="-1.892117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.495669"
                                 y3="1.319109"
                                 z3="3.01892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.703387"
                                 y3="2.83186"
                                 z3="2.108435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.737895"
                                 y3="2.508237"
                                 z3="3.544329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.521078"
                                 y3="-3.491477"
                                 z3="-1.269494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.627928"
                                 y3="-1.25676"
                                 z3="2.291378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.12034"
                                 y3="-3.07354"
                                 z3="0.624979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23N3O/c1-16(24)22(14-13-21(2)3)23-15-19(17-9-5-4-6-10-17)18-11-7-8-12-20(18)23/h4-12,15H,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,24,22,23,16,15,17,18,13,12,10,8,9,14,11,6,7,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47O1NNNC3C3C3CC3CC3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s3;s2s7;s4s8;s7;s5;s6;s1s3;s12;s13s15;s11;s11;s4;s4;s14;s17;s18;s22s23;s8;s8;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2831883 0.1452002 0.1214269</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= 18145 NPrTT= 92379 LenC2= 15532 LenP2D= 48008.</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= 286 RedAO= T EigKep= 5.96D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 276 276 276 276 277 MxSgAt= 47 MxSgA2= 47.</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">-1013.55027326760</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.15896056429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.391312703302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.82830745774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.669346893445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.90844625992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080138802183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.99448060569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086034345767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.01909470377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024614098078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02071536262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001620658856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02088892309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173560473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02091565438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026731289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02105651140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140857012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02105303425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003477144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02105748099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004446736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02105742543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02105753209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02105754449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02105754505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02105754512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02105754509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1014.02105755</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008859541643e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.283992186329e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.297887286550e+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=854290109.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267940 IEndB=      267940 NGot=   939524096 MDV=    97053796</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97053796 LenY=    96971559</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=  41041 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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523336 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=854036028.</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= 41041 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.76D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.36D+02 1.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.66D-01 6.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.64D-04 1.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 5.30D-08 2.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 4.86D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.53D-15 2.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.43D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 669 with 144 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 240.08 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">282.391 -19.003 237.737 -8.299 -11.924 200.125</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">499.348 -44.696 417.258 -30.902 -33.754 370.571</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">PT5840S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T01:48:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.74183 -14.08426 -14.07138 -13.99291 -10.01027 -9.94457 -9.94094 -9.93542 -9.92299 -9.92231 -9.91341 -9.91306 -9.91290 -9.91207 -9.91120 -9.91042 -9.91012 -9.90996 -9.90896 -9.90885 -9.90765 -9.90673 -9.90302 -9.90253 -0.97714 -0.93859 -0.84319 -0.83415 -0.78083 -0.76452 -0.72570 -0.70130 -0.68063 -0.67691 -0.67685 -0.66323 -0.64681 -0.63817 -0.59873 -0.58351 -0.57038 -0.54826 -0.54744 -0.52840 -0.51672 -0.50529 -0.47423 -0.46450 -0.45073 -0.43970 -0.42910 -0.42568 -0.42215 -0.41586 -0.40681 -0.40457 -0.39670 -0.39421 -0.38927 -0.37827 -0.37579 -0.37513 -0.37056 -0.36622 -0.35879 -0.35008 -0.34768 -0.34198 -0.33049 -0.32850 -0.32492 -0.31786 -0.31558 -0.31188 -0.30593 -0.30349 -0.30000 -0.29923 -0.25297 -0.22965 -0.22915 -0.22359 -0.21492 -0.20694 -0.18931 -0.16306</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.05436 -0.04320 -0.04162 -0.03351 -0.01978 0.01181 0.05681 0.06689 0.07537 0.08776 0.09092 0.09572 0.09740 0.10059 0.10945 0.11050 0.11244 0.11818 0.12057 0.12564 0.12774 0.13276 0.13595 0.13794 0.13912 0.14268 0.15023 0.15341 0.15508 0.16107 0.16349 0.17203 0.17880 0.18262 0.18954 0.19158 0.19421 0.19977 0.20601 0.20953 0.21155 0.21470 0.21832 0.22397 0.23316 0.23594 0.24074 0.24598 0.24924 0.25248 0.25861 0.27148 0.27850 0.28005 0.28259 0.28758 0.29061 0.29303 0.30170 0.30837 0.31067 0.31307 0.32237 0.33149 0.33606 0.33890 0.34578 0.34904 0.35111 0.35475 0.35869 0.36100 0.36706 0.36922 0.37412 0.37592 0.38583 0.38667 0.39132 0.39592 0.40426 0.41017 0.41747 0.41937 0.42408 0.42709 0.43886 0.44105 0.45147 0.45477 0.46417 0.47135 0.47345 0.48233 0.48574 0.48813 0.49529 0.49649 0.51088 0.51175 0.53614 0.54836 0.56418 0.57707 0.58201 0.59230 0.60904 0.61252 0.62016 0.62339 0.62933 0.64090 0.65920 0.66231 0.67252 0.68084 0.69984 0.70609 0.73007 0.74050 0.75675 0.76299 0.78365 0.80965 0.82446 0.84278 0.85066 0.85556 0.86835 0.87479 0.89872 0.90202 0.91326 0.91937 0.92637 0.93030 0.94644 0.94901 0.95991 0.96456 0.97541 0.99742 1.01857 1.02235 1.02835 1.03631 1.04109 1.07354 1.09259 1.10015 1.11066 1.11475 1.12432 1.12584 1.13915 1.14597 1.15416 1.15924 1.18492 1.19548 1.21863 1.22960 1.24162 1.25159 1.27991 1.29103 1.31102 1.31933 1.35140 1.39484 1.45309 1.46177 1.50007 1.51673 1.55282 1.67226 22.27037 22.39546 22.41829 22.49815 22.51125 22.54919 22.56172 22.57128 22.58511 22.59179 22.59449 22.62526 22.64717 22.65505 22.66899 22.68088 22.68679 22.75356 22.77560 22.79458 31.47569 31.51725 31.52135 41.54635</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.262738 -0.195456 -0.148105 -0.084017 0.287106 0.145791 0.187655 -0.365193 -0.414349 -0.344264 0.291261 -0.358341 -0.405643 0.240776 -0.223092 -0.245244 -0.403483 -0.405266 -0.617620 -0.616832 -0.772910 -0.219449 -0.219290 -0.242503 0.261645 0.230691 0.293776 0.188496 0.248327 0.248241 0.246001 0.224664 0.224056 0.244318 0.244074 0.235674 0.188223 0.222699 0.222677 0.227285 0.190810 0.249929 0.256723 0.258937 0.227109 0.227258 0.229597</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.262738 -0.195456 -0.148105 -0.084017 0.287106 0.145791 0.187655 0.127143 -0.120573 0.092558 0.291261 -0.110100 -0.159642 0.240776 0.001571 -0.021187 -0.159165 -0.161192 0.028976 0.023940 -0.007321 0.007660 0.007968 -0.012906</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">9.08505381e-01 -7.28088448e-01 -3.44669292e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.82391454e+02 -1.90026061e+01 2.37737218e+02 -8.29879371e+00 -1.19235017e+01 2.00124816e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-48.8606 -12.2339 -9.8184 -2.6598 -0.0007 -0.0004 -0.0002 16.1285 18.4436</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">-48.8337 15.8059 18.2517 28.0360 43.4964 48.4103 64.2953 77.1554 82.5736 92.2459 113.2011 153.1301 167.9956 203.6496 205.2317 214.3098 227.7930 235.0732 237.3460 286.3062 326.6255 341.0002 356.8792 400.0018 406.1392 418.1745 420.3998 428.0233 442.9526 468.7575 518.7685 560.0706 570.1109 578.7071 599.0112 606.9515 615.6059 644.7332 665.7092 705.1365 720.1243 752.5369 754.7306 763.3162 769.0582 778.6571 796.2320 825.9006 853.3841 860.7605 871.4193 922.4774 935.5185 940.9026 958.3166 975.8797 978.8804 988.5717 996.2057 1008.4446 1021.0039 1024.3021 1033.8127 1035.7095 1039.5192 1059.5371 1074.6466 1085.5288 1091.5077 1095.8198 1128.2326 1138.8082 1145.4100 1170.8891 1171.3702 1185.4639 1194.7978 1216.7029 1244.8169 1263.2552 1273.7161 1294.5902 1307.7436 1308.0981 1321.1745 1332.0809 1349.6999 1366.5022 1376.7866 1381.5690 1389.2949 1408.2157 1420.2742 1427.6098 1439.3865 1443.9407 1447.8107 1449.7704 1460.6910 1462.3456 1466.1205 1468.2836 1475.1467 1477.3938 1478.7249 1485.8271 1563.7980 1581.3327 1582.0453 1613.5009 1617.5265 1625.5640 2844.4172 2850.4337 2868.0537 2998.6614 3021.2500 3025.6974 3031.6066 3049.5369 3080.1333 3084.0605 3084.6552 3105.8915 3122.4658 3128.6548 3128.8989 3135.0680 3138.6425 3141.3450 3150.0129 3150.8955 3164.5213 3165.5778 3231.3331</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">3.8209 4.5117 4.0193 2.8247 5.6418 4.7212 3.7723 4.5584 2.9912 2.5048 1.1153 3.1705 3.7164 2.8666 1.1102 4.1425 2.6103 4.2313 1.6337 3.9650 2.9702 3.6419 3.2698 2.8350 4.1719 2.8896 3.7188 3.0111 3.4073 4.0191 3.6632 4.7795 3.8098 4.1874 4.3772 5.5525 5.6306 3.6471 5.0269 1.7341 4.8435 1.7005 3.6436 2.2305 1.3910 2.2866 1.4876 4.1912 1.2561 1.3956 3.3886 1.5750 3.6489 1.3767 2.2908 1.3802 1.3013 6.1520 1.3169 2.1327 2.6505 2.3980 1.6962 1.5502 2.2416 2.5129 1.6075 1.6131 1.5101 2.3365 1.9305 1.5045 1.7332 1.2985 1.0542 1.1153 1.9262 2.0138 2.5604 2.1569 2.2135 1.3690 1.5051 2.0498 1.5634 2.1847 2.9837 6.5479 1.3128 1.3064 3.0290 5.1750 1.1455 2.2035 1.1346 1.2653 2.4181 1.1519 1.0607 1.0498 2.5726 1.0617 1.0540 2.7669 1.0920 1.0554 6.4564 5.9728 7.0923 7.6240 6.7632 7.4836 1.0680 1.0570 1.0589 1.0373 1.0732 1.0709 1.0622 1.0867 1.1008 1.1006 1.0976 1.1052 1.0844 1.0850 1.0877 1.1000 1.0891 1.0926 1.0969 1.0955 1.1018 1.1002 1.0990</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0054 0.0007 0.0008 0.0013 0.0063 0.0065 0.0092 0.0160 0.0120 0.0126 0.0084 0.0438 0.0618 0.0700 0.0276 0.1121 0.0798 0.1378 0.0542 0.1915 0.1867 0.2495 0.2454 0.2673 0.4054 0.2977 0.3872 0.3250 0.3939 0.5203 0.5808 0.8833 0.7296 0.8263 0.9254 1.2052 1.2572 0.8932 1.3125 0.5080 1.4799 0.5674 1.2228 0.7657 0.4847 0.8168 0.5557 1.6844 0.5390 0.6092 1.5161 0.7896 1.8815 0.7181 1.2395 0.7744 0.7346 3.5423 0.7700 1.2779 1.6279 1.4824 1.0681 0.9798 1.4272 1.6621 1.0938 1.1199 1.0600 1.6531 1.4478 1.1496 1.3397 1.0488 0.8522 0.9235 1.6201 1.7565 2.3376 2.0280 2.1158 1.3519 1.5165 2.0666 1.6079 2.2841 3.2024 7.2040 1.4661 1.4692 3.4446 6.0465 1.3615 2.6459 1.3850 1.5543 2.9864 1.4265 1.3334 1.3227 3.2581 1.3486 1.3513 3.5582 1.4069 1.3728 9.3026 8.7998 10.4586 11.6942 10.4257 11.6511 5.0910 5.0600 5.1320 5.4955 5.7715 5.7764 5.7518 5.9543 6.1532 6.1679 6.1533 6.2813 6.2295 6.2572 6.2741 6.3699 6.3214 6.3524 6.4126 6.4081 6.5008 6.4960 6.7612</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.0051 0.1862 0.1909 0.2576 0.2075 0.4190 0.6517 1.6076 1.7496 3.5013 0.0847 0.8725 1.2395 0.4212 1.1220 4.8021 0.3283 0.4407 1.3685 5.3578 10.2484 1.0951 9.3103 0.0099 2.4069 1.4651 3.2706 7.1797 0.4072 9.3880 15.7336 1.3665 11.5683 4.7440 2.8889 2.1047 23.6933 2.0174 4.4088 51.3490 2.2063 65.9530 1.9130 47.0123 15.3680 43.7097 9.8605 9.9921 0.0046 0.0527 0.7482 4.1910 3.2877 1.3607 13.6481 0.0050 0.0259 1.8565 0.0969 16.5431 8.8605 12.3670 7.2566 25.3789 15.3364 27.8376 9.8676 7.4926 10.6189 4.8462 34.6751 0.7468 9.0102 9.2448 0.0193 2.0662 5.8274 49.8849 8.7054 10.4093 31.0521 56.3052 4.8071 22.3942 14.2066 24.3243 53.2775 0.0051 2.7675 35.1805 57.1944 17.0721 0.7412 7.1166 6.1118 16.8512 31.4306 23.9777 25.7225 15.8370 2.0113 4.6531 31.0637 11.8034 17.8546 12.0289 1.6919 1.6575 0.8747 250.3403 8.6898 4.6142 89.2537 72.8245 196.7319 3.6063 41.8228 26.9494 30.1436 9.9551 18.8251 57.5420 7.7015 10.7519 2.1948 0.0952 0.5751 13.1380 6.8244 22.3020 37.9654 23.7273 24.7505 24.6451 0.8621</array>
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               <property>
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                        id="a40"
                        x3="4.172929"
                        y3="-2.710645"
                        z3="3.153431"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.671148"
                        y3="-3.225589"
                        z3="2.303617"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.702091"
                        y3="0.809405"
                        z3="-3.164662"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.014728"
                        y3="2.412705"
                        z3="-2.463069"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.010126"
                        y3="1.83742"
                        z3="-3.84689"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.555675"
                        y3="-3.064743"
                        z3="1.739096"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.561877"
                        y3="-1.25326"
                        z3="-2.082549"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.147615"
                        y3="-2.7994"
                        z3="-0.188768"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23N3O/c1-16(24)22(14-13-21(2)3)23-15-19(17-9-5-4-6-10-17)18-11-7-8-12-20(18)23/h4-12,15H,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,24,22,23,16,15,17,18,13,12,10,8,9,14,11,6,7,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47O1NNNC3C3C3CC3CC3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s3;s2s7;s4s8;s7;s5;s6;s1s3;s12;s13s15;s11;s11;s4;s4;s14;s17;s18;s22s23;s8;s8;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
