<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225421</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.64152"
                        y3="-2.99332"
                        z3="1.5928"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.7856"
                        y3="1.21023"
                        z3="-0.2502"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.75799"
                        y3="0.15278"
                        z3="0.05382"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.86721"
                        y3="0.45652"
                        z3="-0.09776"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.4793"
                        y3="1.22167"
                        z3="-0.40817"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.36706"
                        y3="0.21378"
                        z3="0.03344"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.49625"
                        y3="-0.54937"
                        z3="1.13488"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.58867"
                        y3="0.84255"
                        z3="-0.96545"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59387"
                        y3="-0.46283"
                        z3="1.01743"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.68384"
                        y3="0.94924"
                        z3="-0.97619"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.71903"
                        y3="-2.0227"
                        z3="0.79363"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.87843"
                        y3="2.29254"
                        z3="-0.57751"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.54042"
                        y3="0.29294"
                        z3="-0.03802"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.20857"
                        y3="-0.42253"
                        z3="0.97662"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.2996"
                        y3="0.99551"
                        z3="-1.00031"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.7444"
                        y3="-0.47666"
                        z3="0.10381"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.20403"
                        y3="-0.07489"
                        z3="0.08868"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.48569"
                        y3="-1.91562"
                        z3="0.34956"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.14781"
                        y3="-0.92514"
                        z3="0.55004"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.43508"
                        y3="-2.7490"
                        z3="0.78203"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.8372"
                        y3="-2.27589"
                        z3="1.03631"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.77167"
                        y3="1.8043"
                        z3="-0.54034"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.73394"
                        y3="3.20665"
                        z3="-1.07769"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.93668"
                        y3="-0.45725"
                        z3="2.09548"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.47255"
                        y3="-0.03917"
                        z3="1.29791"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.07361"
                        y3="0.80397"
                        z3="-1.9541"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.54079"
                        y3="0.27878"
                        z3="-1.09234"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.08496"
                        y3="-1.01515"
                        z3="1.81541"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.24598"
                        y3="1.48689"
                        z3="-1.7362"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.31843"
                        y3="-2.14546"
                        z3="-0.11604"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.76932"
                        y3="-2.54544"
                        z3="0.61858"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.23855"
                        y3="-2.54253"
                        z3="1.60631"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.44267"
                        y3="2.36071"
                        z3="0.35986"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.95276"
                        y3="2.86508"
                        z3="-0.43114"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.46241"
                        y3="2.80032"
                        z3="-1.35317"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.63322"
                        y3="-0.9286"
                        z3="1.75385"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.78517"
                        y3="1.57003"
                        z3="-1.77269"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.46913"
                        y3="-2.25814"
                        z3="0.13507"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.21338"
                        y3="-0.65288"
                        z3="0.58505"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.26364"
                        y3="-3.80961"
                        z3="0.96881"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.65736"
                        y3="1.79158"
                        z3="-0.6589"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.7615"
                        y3="3.60156"
                        z3="-1.16008"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.18062"
                        y3="3.89435"
                        z3="-0.42328"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.29004"
                        y3="3.26293"
                        z3="-2.08091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <formula concise="C18H21N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.21149999999983</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/C18H21N3O2/c1-4-21(5-2)15-8-6-14(7-9-15)20-17-11-10-16(23)12-18(17)19-13(3)22/h6-12,19H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,23,7,8,14,15,9,10,20,18,19,22,13,6,21,16,17,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:44O1O1NN2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s6;s7;s8;s4;s9s13;s10s13;s4;s5s16;s16;s17;s18;s1s19s20;s2s5;s22;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s18;s19;s20;s5;s23;s23;s23;/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-28210.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=000225421.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225421</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 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 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="44">0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">21 22 6 7 8 13 16 17 22 41 9 10 11 24 25 12 26 27 14 28 15 29 30 31 32 33 34 35 14 15 36 37 17 18 19 20 38 21 39 21 40 23 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.213 1.2104 1.3924 1.4855 1.4848 1.4184 1.2965 1.4155 1.4238 1.0311 1.4226 1.4237 1.5287 1.1155 1.1136 1.5287 1.1154 1.1138 1.3865 1.0877 1.3852 1.0875 1.0963 1.0981 1.0957 1.0962 1.0982 1.0957 1.4099 1.4128 1.0914 1.0915 1.514 1.4825 1.3515 1.3353 1.0939 1.4688 1.1004 1.5015 1.0905 1.5023 1.1039 1.0988 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">6 6 7 13 17 17 22 3 3 9 3 3 3 11 11 24 3 3 3 12 12 26 6 6 14 6 6 15 7 7 7 30 30 31 8 8 8 33 33 34 4 4 14 9 9 13 10 10 13 4 4 17 5 5 16 16 16 20 17 17 21 18 18 21 1 1 19 2 2 5 22 22 22 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">7 8 8 16 22 41 41 9 10 10 11 24 25 24 25 25 12 26 27 26 27 27 14 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 13 36 36 13 37 37 17 18 18 16 19 19 20 38 38 21 39 39 21 40 40 19 20 20 5 23 23 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">121.8565 121.9009 116.1747 125.5848 125.7268 115.8864 118.3467 120.7946 120.8215 118.3832 111.4405 109.7768 109.0076 110.1776 110.2727 106.0144 111.868 109.514 108.7421 110.1978 110.3034 106.0362 120.5871 120.237 119.1751 120.6061 120.1933 119.1998 111.8911 111.6137 111.1486 106.695 107.6431 107.6047 111.9349 111.6258 111.1589 106.7056 107.5895 107.5765 123.997 116.5682 119.201 120.6256 119.4893 119.8653 120.5652 120.0592 119.373 117.3696 127.3233 115.307 115.7255 124.0749 120.1915 122.3711 115.6936 121.925 122.9491 122.1039 114.9467 121.4773 123.4168 115.1042 123.7502 120.7005 115.5418 122.4972 124.3975 113.1042 109.7101 112.5732 112.6222 106.8157 106.8374 107.9611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 13 13 22 22 41 41 17 17 41 41 3 3 10 10 3 3 9 9 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 6 6 28 28 6 6 29 29 4 4 15 15 4 4 14 14 4 4 18 18 4 4 17 17 5 5 16 16 16 16 38 38 17 17 39 39 18 18 40 40 2 2 2 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 16 16 17 17 17 17 22 22 22 22 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">9 10 9 10 11 24 25 11 24 25 12 26 27 12 26 27 14 15 17 18 16 19 16 19 2 23 2 23 14 28 14 28 15 29 15 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 36 13 36 13 37 13 37 9 36 9 36 10 37 10 37 5 19 5 19 20 38 20 38 21 39 21 39 21 40 21 40 1 20 1 20 1 19 1 19 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">3.4833 -176.8251 -179.6264 0.0652 -89.392 32.9526 148.6704 93.5495 -144.1059 -28.3881 -86.7027 35.7729 151.2237 90.3544 -147.1701 -31.7193 44.3811 -141.2334 -175.8286 4.2778 -178.7662 2.2712 3.5888 -175.3739 1.3707 -178.9941 178.9634 -1.4015 178.6293 -1.6733 -1.0696 178.6278 -179.3273 1.0006 0.3716 -179.3005 -61.2436 58.2428 178.3808 176.6429 -63.8706 56.2673 59.9592 179.4457 -60.4164 -61.6125 57.9256 178.0431 176.3029 -64.159 55.9584 59.5621 179.1003 -60.7823 0.1993 178.5797 -179.5013 -1.1209 1.195 -179.4047 -179.1296 0.2707 175.6104 -2.7639 1.3636 -177.0107 -176.732 3.8636 -2.0636 178.532 -12.2485 166.7575 167.658 -13.3361 -167.6215 13.5291 12.483 -166.3664 -178.7823 1.0097 2.2989 -177.9091 -0.5315 179.9663 178.2469 -1.2554 -171.2477 9.75 8.9466 -170.0557 170.2054 -10.7594 -10.2534 168.7818 -0.2002 -118.9981 118.6563 -179.8273 61.3748 -60.9707</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">231</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 83167 LenC2= 13012 LenP2D= 40318.</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= 272 RedAO= T EigKep= 3.76D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 231</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="126">0.00374 0.00387 0.00537 0.00570 0.00646 0.00800 0.00875 0.00976 0.01298 0.01382 0.01411 0.01441 0.01599 0.01655 0.01770 0.01786 0.01809 0.01870 0.01903 0.01985 0.01995 0.02030 0.02072 0.02090 0.02130 0.02145 0.02163 0.02201 0.03314 0.03962 0.03979 0.04003 0.04775 0.05351 0.05354 0.05528 0.05533 0.05603 0.05607 0.07170 0.07468 0.09514 0.09559 0.12947 0.12969 0.14719 0.15398 0.15729 0.15968 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16021 0.16056 0.16117 0.16169 0.21486 0.21662 0.21944 0.22100 0.22581 0.22734 0.22860 0.23875 0.24094 0.24512 0.24606 0.24965 0.24984 0.24996 0.25043 0.25443 0.27317 0.29189 0.29544 0.30521 0.30801 0.32019 0.32101 0.32136 0.32216 0.32376 0.32876 0.33217 0.33641 0.33822 0.33857 0.33863 0.33889 0.33945 0.33971 0.34100 0.34147 0.34163 0.34221 0.34272 0.34568 0.34622 0.34644 0.34787 0.35094 0.35293 0.37646 0.39468 0.40180 0.40390 0.41932 0.42791 0.42858 0.43008 0.45797 0.47840 0.48391 0.49821 0.53841 0.54848 0.58390 0.68902 0.83679 0.98741</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.53249242D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00152712 0.00000202 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">2.42725 2.38996 2.63322 2.79666 2.79638 2.63738 2.52801 2.65300 2.63922 1.95552 2.71591 2.71693 2.92216 2.08904 2.08926 2.92246 2.08851 2.08949 2.64452 2.06616 2.64070 2.06545 2.08778 2.08561 2.08909 2.08791 2.08568 2.08915 2.70868 2.70201 2.06874 2.06927 2.81923 2.76677 2.61695 2.59352 2.06821 2.76937 2.06242 2.80857 2.07105 2.88814 2.07756 2.08955 2.08958 2.12561 2.12344 2.03413 2.22098 2.24823 1.93805 2.09690 2.12165 2.12125 2.04005 1.98000 1.91310 1.87705 1.92603 1.91131 1.85130 1.98111 1.91088 1.87747 1.92698 1.91023 1.85208 2.12169 2.09921 2.06227 2.11351 2.10248 2.06685 1.93488 1.94110 1.92636 1.88254 1.88661 1.89058 1.93516 1.94157 1.92613 1.88230 1.88613 1.89075 2.19929 2.04075 2.03981 2.11916 2.07125 2.09067 2.13005 2.09762 2.05536 2.01186 2.22114 2.04848 1.96935 2.19657 2.11697 2.11429 2.06489 2.10174 2.10809 2.10855 2.06654 2.12376 2.12921 2.02988 2.13347 2.09811 2.05130 2.15515 2.14568 1.98236 1.89727 1.93946 1.93941 1.90190 1.90117 1.88401 0.05566 -3.06200 -3.08392 0.08161 -1.48172 0.67984 2.68508 1.65795 -2.46367 -0.45843 -1.50743 0.65447 2.65972 1.63608 -2.48520 -0.47995 0.52868 -2.70378 -2.97810 0.22827 3.11924 0.00346 -0.02612 3.14129 -0.01563 3.12720 3.13003 -0.01033 3.12033 -0.02588 -0.04414 3.09284 3.13481 0.02203 0.01609 -3.09669 -1.03719 1.05725 -3.12705 3.09150 -1.09725 1.00164 1.05986 -3.12888 -1.03000 -1.03638 1.05826 -3.12567 3.09369 -1.09486 1.00440 1.06118 -3.12737 -1.02811 0.01717 3.08892 -3.11990 -0.04815 0.03979 -3.12151 -3.13004 -0.00815 3.08822 0.01723 0.03746 -3.03354 -3.12515 0.03569 -0.06594 3.09490 0.00078 3.11788 3.08432 -0.08176 3.12783 0.05816 0.05220 -3.01746 -3.13013 0.00931 0.03930 -3.10444 0.01803 -3.09440 3.08619 -0.02624 -3.13678 0.03149 0.00691 -3.10800 3.10632 -0.06140 -0.06287 3.05261 -0.00804 -2.10098 2.08397 3.13233 1.03938 -1.05885</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="221">-0.00001 0.00013 0.00005 -0.00002 0.00002 -0.00002 0.00000 -0.00009 0.00002 0.00007 0.00003 0.00008 0.00004 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00038 -0.00006 0.00007 -0.00002 -0.00001 0.00001 -0.00004 -0.00004 0.00002 0.00009 -0.00002 0.00002 0.00000 0.00002 0.00008 -0.00010 0.00021 0.00029 -0.00023 -0.00006 0.00008 0.00009 -0.00017 0.00004 -0.00004 -0.00008 0.00011 -0.00001 -0.00003 -0.00002 -0.00004 -0.00004 0.00012 -0.00002 -0.00001 0.00010 0.00005 -0.00015 0.00007 0.00006 -0.00012 0.00004 -0.00010 -0.00002 0.00007 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00002 0.00015 -0.00002 -0.00012 0.00003 -0.00010 0.00007 0.00008 0.00004 -0.00012 0.00028 -0.00023 0.00003 0.00027 -0.00012 -0.00014 -0.00003 0.00008 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00013 0.00003 -0.00016 0.00016 -0.00009 -0.00047 0.00019 0.00012 0.00011 -0.00007 0.00011 0.00021 0.00038 0.00011 0.00025 0.00016 -0.00015 -0.00001 -0.00011 0.00009 0.00021 0.00016 0.00036 0.00047 0.00042 0.00021 0.00038 0.00077 -0.00086 -0.00024 -0.00070 -0.00086 -0.00132 -0.00004 -0.00053 0.00063 0.00014 0.00007 -0.00002 -0.00010 -0.00019 -0.00006 -0.00008 0.00011 0.00009 -0.00044 -0.00039 -0.00044 -0.00050 -0.00045 -0.00050 -0.00052 -0.00048 -0.00052 -0.00046 -0.00045 -0.00045 -0.00049 -0.00048 -0.00048 -0.00053 -0.00052 -0.00052 0.00001 0.00006 0.00010 0.00015 -0.00003 0.00006 -0.00001 0.00008 0.00026 0.00021 0.00007 0.00002 -0.00024 -0.00032 -0.00006 -0.00015 -0.00229 -0.00185 -0.00083 -0.00040 0.00209 0.00169 0.00042 0.00002 0.00019 0.00015 -0.00031 -0.00035 0.00026 -0.00047 0.00068 -0.00006 0.00075 0.00097 0.00078 0.00100 -0.00075 -0.00096 -0.00005 -0.00027 -0.00218 -0.00245 -0.00222 -0.00169 -0.00197 -0.00173</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="221">2.42724 2.39009 2.63327 2.79664 2.79640 2.63736 2.52802 2.65291 2.63925 1.95560 2.71594 2.71701 2.92221 2.08905 2.08926 2.92248 2.08849 2.08950 2.64454 2.06615 2.64066 2.06543 2.08779 2.08560 2.08910 2.08793 2.08569 2.08916 2.70869 2.70204 2.06873 2.06929 2.81960 2.76672 2.61702 2.59350 2.06820 2.76938 2.06239 2.80853 2.07107 2.88823 2.07754 2.08957 2.08959 2.12564 2.12352 2.03402 2.22120 2.24852 1.93782 2.09684 2.12172 2.12134 2.03989 1.98003 1.91306 1.87698 1.92614 1.91130 1.85127 1.98109 1.91084 1.87744 1.92710 1.91021 1.85207 2.12179 2.09926 2.06212 2.11357 2.10253 2.06673 1.93492 1.94100 1.92634 1.88261 1.88660 1.89061 1.93516 1.94153 1.92614 1.88233 1.88612 1.89078 2.19944 2.04072 2.03969 2.11920 2.07115 2.09074 2.13013 2.09766 2.05524 2.01215 2.22091 2.04851 1.96963 2.19645 2.11683 2.11427 2.06497 2.10171 2.10810 2.10853 2.06655 2.12379 2.12916 2.02991 2.13346 2.09809 2.05133 2.15528 2.14570 1.98220 1.89744 1.93937 1.93894 1.90208 1.90128 1.88412 0.05559 -3.06189 -3.08371 0.08200 -1.48161 0.68009 2.68524 1.65780 -2.46369 -0.45854 -1.50734 0.65468 2.65988 1.63643 -2.48473 -0.47953 0.52888 -2.70340 -2.97733 0.22741 3.11900 0.00277 -0.02698 3.13997 -0.01567 3.12667 3.13066 -0.01018 3.12040 -0.02590 -0.04424 3.09265 3.13475 0.02195 0.01620 -3.09660 -1.03763 1.05686 -3.12749 3.09100 -1.09770 1.00114 1.05934 -3.12936 -1.03052 -1.03684 1.05781 -3.12612 3.09320 -1.09534 1.00392 1.06065 -3.12789 -1.02863 0.01717 3.08898 -3.11981 -0.04800 0.03976 -3.12145 -3.13005 -0.00807 3.08848 0.01744 0.03753 -3.03351 -3.12539 0.03537 -0.06601 3.09475 -0.00151 3.11603 3.08348 -0.08216 3.12992 0.05985 0.05263 -3.01744 -3.12995 0.00946 0.03899 -3.10479 0.01829 -3.09487 3.08687 -0.02630 -3.13604 0.03246 0.00769 -3.10700 3.10557 -0.06236 -0.06292 3.05234 -0.01021 -2.10343 2.08176 3.13064 1.03742 -1.06058</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000174 0.000028 0.008367 0.001528</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">-6.043854e-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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">21 22 6 7 8 13 16 17 22 41 9 10 11 24 25 12 26 27 14 28 15 29 30 31 32 33 34 35 14 15 36 37 17 18 19 20 38 21 39 21 40 23 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2844 1.2647 1.3934 1.4799 1.4798 1.3956 1.3378 1.4039 1.3966 1.0348 1.4372 1.4377 1.5463 1.1055 1.1056 1.5465 1.1052 1.1057 1.3994 1.0934 1.3974 1.093 1.1048 1.1037 1.1055 1.1049 1.1037 1.1055 1.4334 1.4298 1.0947 1.095 1.4919 1.4641 1.3848 1.3724 1.0944 1.4655 1.0914 1.4862 1.096 1.5283 1.0994 1.1057 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">6 6 7 13 17 17 22 3 3 9 3 3 3 11 11 24 3 3 3 12 12 26 6 6 14 6 6 15 7 7 7 30 30 31 8 8 8 33 33 34 4 4 14 9 9 13 10 10 13 4 4 17 5 5 16 16 16 20 17 17 21 18 18 21 1 1 19 2 2 5 22 22 22 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">7 8 8 16 22 41 41 9 10 10 11 24 25 24 25 25 12 26 27 26 27 27 14 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 13 36 36 13 37 37 17 18 18 16 19 19 20 38 38 21 39 39 21 40 40 19 20 20 5 23 23 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">121.7887 121.6644 116.5468 127.2529 128.8142 111.042 120.1435 121.5615 121.5388 116.8864 113.4455 109.6126 107.5472 110.3535 109.5098 106.0717 113.5091 109.4854 107.5713 110.4079 109.4484 106.1165 121.5641 120.276 118.1594 121.0951 120.463 118.422 110.8604 111.2166 110.3725 107.8617 108.095 108.3223 110.8767 111.2439 110.3593 107.8478 108.0672 108.3322 126.0099 116.9261 116.8726 121.4191 118.6739 119.7865 122.0427 120.1849 117.7632 115.2713 127.2619 117.3694 112.8356 125.8542 121.2935 121.1402 118.3092 120.4211 120.7847 120.8109 118.4043 121.6824 121.9946 116.3034 122.2388 120.2128 117.5307 123.481 122.9383 113.5807 108.7058 111.1227 111.1198 108.9706 108.9289 107.9458</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-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 =   -0.0001|-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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 13 13 22 22 41 41 17 17 41 41 3 3 10 10 3 3 9 9 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 6 6 28 28 6 6 29 29 4 4 15 15 4 4 14 14 4 4 18 18 4 4 17 17 5 5 16 16 16 16 38 38 17 17 39 39 18 18 40 40 2 2 2 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 16 16 17 17 17 17 22 22 22 22 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">9 10 9 10 11 24 25 11 24 25 12 26 27 12 26 27 14 15 17 18 16 19 16 19 2 23 2 23 14 28 14 28 15 29 15 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 36 13 36 13 37 13 37 9 36 9 36 10 37 10 37 5 19 5 19 20 38 20 38 21 39 21 39 21 40 21 40 1 20 1 20 1 19 1 19 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">3.1888 -175.4395 -176.6955 4.6762 -84.8964 38.9519 153.8438 94.9936 -141.1581 -26.2663 -86.3696 37.4986 152.3909 93.7403 -142.3915 -27.4992 30.291 -154.9155 -170.6327 13.079 178.7194 0.1985 -1.4965 179.9826 -0.8956 179.1753 179.3374 -0.5917 178.7817 -1.4828 -2.529 177.2065 179.6116 1.2622 0.9219 -177.4274 -59.4265 60.576 -179.1669 177.13 -62.8675 57.3896 60.7257 -179.2718 -59.0146 -59.3803 60.6336 -179.0877 177.2551 -62.7309 57.5477 60.8012 -179.1848 -58.9062 0.9836 176.9822 -178.7573 -2.7587 2.2799 -178.8492 -179.3379 -0.467 176.9421 0.9873 2.1461 -173.8088 -179.0581 2.0449 -3.7783 177.3246 0.0445 178.6416 176.7185 -4.6844 179.2114 3.3324 2.9911 -172.8879 -179.3435 0.5334 2.2517 -177.8714 1.033 -177.2959 176.8254 -1.5035 -179.7244 1.8044 0.3958 -178.0753 177.9788 -3.5177 -3.6022 174.9014 -0.4605 -120.3772 119.403 179.469 59.5523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-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="4.641524"
                                 y3="-2.993317"
                                 z3="1.592804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.785598"
                                 y3="1.210231"
                                 z3="-0.250197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.757992"
                                 y3="0.152784"
                                 z3="0.053818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.867209"
                                 y3="0.456516"
                                 z3="-0.097761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.479299"
                                 y3="1.221671"
                                 z3="-0.408169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.367061"
                                 y3="0.213776"
                                 z3="0.033442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.496245"
                                 y3="-0.549369"
                                 z3="1.13488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.588666"
                                 y3="0.842553"
                                 z3="-0.965446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.593871"
                                 y3="-0.462832"
                                 z3="1.017429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.683844"
                                 y3="0.949237"
                                 z3="-0.976193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.719035"
                                 y3="-2.022698"
                                 z3="0.793632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.878434"
                                 y3="2.292537"
                                 z3="-0.577509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.540416"
                                 y3="0.292942"
                                 z3="-0.038019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.208565"
                                 y3="-0.422532"
                                 z3="0.976618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.299603"
                                 y3="0.995506"
                                 z3="-1.00031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.7444"
                                 y3="-0.476663"
                                 z3="0.10381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.204031"
                                 y3="-0.07489"
                                 z3="0.088683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.485689"
                                 y3="-1.915619"
                                 z3="0.349561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.147806"
                                 y3="-0.925138"
                                 z3="0.550039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.435083"
                                 y3="-2.7490"
                                 z3="0.78203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.837201"
                                 y3="-2.275892"
                                 z3="1.036312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.771669"
                                 y3="1.804296"
                                 z3="-0.540341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.733936"
                                 y3="3.206648"
                                 z3="-1.07769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.936679"
                                 y3="-0.457253"
                                 z3="2.095481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.472549"
                                 y3="-0.039168"
                                 z3="1.297914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.073612"
                                 y3="0.803966"
                                 z3="-1.954104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.540789"
                                 y3="0.27878"
                                 z3="-1.092335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.084959"
                                 y3="-1.015148"
                                 z3="1.815406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.245984"
                                 y3="1.486887"
                                 z3="-1.736203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.318425"
                                 y3="-2.145457"
                                 z3="-0.116044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.769321"
                                 y3="-2.545442"
                                 z3="0.618583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.238548"
                                 y3="-2.542531"
                                 z3="1.606311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.44267"
                                 y3="2.36071"
                                 z3="0.359863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.952764"
                                 y3="2.865078"
                                 z3="-0.431138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.462408"
                                 y3="2.800323"
                                 z3="-1.353171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.633218"
                                 y3="-0.928604"
                                 z3="1.753845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.785169"
                                 y3="1.57003"
                                 z3="-1.772688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.469133"
                                 y3="-2.258136"
                                 z3="0.135068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.213384"
                                 y3="-0.652884"
                                 z3="0.585053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.263641"
                                 y3="-3.809607"
                                 z3="0.968811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.65736"
                                 y3="1.791579"
                                 z3="-0.658902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.761501"
                                 y3="3.601556"
                                 z3="-1.160083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.180622"
                                 y3="3.89435"
                                 z3="-0.423275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.29004"
                                 y3="3.262928"
                                 z3="-2.080913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H21N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21N3O2/c1-4-21(5-2)15-8-6-14(7-9-15)20-17-11-10-16(23)12-18(17)19-13(3)22/h6-12,19H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,23,7,8,14,15,9,10,20,18,19,22,13,6,21,16,17,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:44O1O1NN2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s6;s7;s8;s4;s9s13;s10s13;s4;s5s16;s16;s17;s18;s1s19s20;s2s5;s22;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s18;s19;s20;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.730261 0.000000 10.030819 10.600845 0.000000 5.385612 4.978140 5.635434 0.000000 4.808408 2.311731 8.319190 2.739494 0.000000 8.766669 9.211110 1.392417 4.243251 6.934228 0.000000 10.438244 11.501939 1.485507 6.559326 9.277822 2.515747 0.000000 11.221200 11.402660 1.484823 6.525352 9.092980 2.515684 2.521380 0.000000 7.686700 8.638375 2.447642 3.750723 6.461677 1.422621 2.906038 3.821599 0.000000 8.706578 8.504507 2.448949 3.691124 6.195257 1.423745 3.822571 2.906800 2.444701 0.000000 10.436568 11.995749 2.490713 7.093638 9.827492 3.333390 1.528654 3.364672 3.499988 4.601854 0.000000 11.971634 11.718710 2.496499 7.007484 9.420329 3.316851 3.339876 1.528697 4.574302 3.488382 4.530639 0.000000 6.349140 6.395693 4.220903 1.418356 4.142180 2.828656 5.161920 5.162075 2.429371 2.430057 5.733404 5.725720 0.000000 6.419670 7.286241 3.712274 2.497169 5.157238 2.439995 4.292474 4.955536 1.386493 2.805650 4.789400 5.620906 1.409899 0.000000 7.611303 7.128033 3.712387 2.408356 4.820756 2.440108 4.955550 4.291931 2.805913 1.385224 5.644392 4.777734 1.412786 2.434618 0.000000 4.116306 4.393428 6.532978 1.296502 2.481196 5.158361 7.314050 7.527117 4.433451 4.775871 7.653035 8.138812 2.415117 3.079728 3.557010 0.000000 3.584129 2.903595 7.965354 2.403724 1.415523 6.577661 8.775788 8.903056 5.884619 6.070409 9.160350 9.409553 3.764603 4.514453 4.755457 1.513992 0.000000 3.558986 5.349754 6.584019 2.491915 3.793577 5.308807 7.157567 7.706053 4.381717 5.229726 7.219191 8.532195 3.022096 3.143488 4.249077 1.482538 2.531608 0.000000 2.368223 2.807586 8.984508 3.618139 2.444147 7.618217 9.669072 10.011010 6.773654 7.246662 9.930686 10.590103 4.879442 5.396785 5.980528 2.485279 1.351474 2.847474 0.000000 2.363351 5.288379 7.790441 3.675268 4.274715 6.557690 8.238255 8.962894 5.529227 6.555282 8.186409 9.817332 4.333530 4.327411 5.580855 2.469927 2.867556 1.335254 2.512710 0.000000 1.212979 4.195761 8.985605 4.192020 3.800995 7.688016 9.492303 10.128114 6.681783 7.548222 9.562669 10.856727 5.188124 5.375710 6.421575 2.913177 2.478571 2.476092 1.468834 1.501474 0.000000 5.252079 1.210433 9.689941 4.154178 1.423777 8.312515 10.666591 10.413559 7.862423 7.517032 11.246343 10.661353 5.545698 6.559202 6.142154 3.844745 2.526757 5.042555 3.004654 5.285906 4.472918 0.000000 6.751270 2.403418 10.035093 4.845107 2.441824 8.707356 11.120240 10.590451 8.458804 7.754332 11.836913 10.663404 6.114686 7.259783 6.426409 4.888767 3.803883 6.231033 4.479364 6.649288 5.944021 1.502251 0.000000 9.921002 11.101799 2.138332 6.271395 8.939560 2.676936 1.115506 3.388784 2.578949 4.060623 2.181172 3.948813 4.943859 3.892543 4.992269 6.971653 8.393128 6.813360 9.226872 7.830717 9.022763 10.310877 10.817300 0.000000 11.503764 12.418527 2.127046 7.487701 10.175447 3.362577 1.113577 2.584856 3.911816 4.528001 2.180934 3.050743 6.089763 5.287696 5.754281 8.314778 9.751908 8.231281 10.683455 9.324979 10.552834 11.541663 11.906474 1.780395 0.000000 11.017431 10.999581 2.134339 6.233786 8.701533 2.685327 3.398817 1.115444 4.072334 2.586195 3.994578 2.181421 4.947969 5.003201 3.897378 7.236042 8.571157 7.465082 9.710566 8.745885 9.890940 9.996447 10.135531 4.243650 3.639165 0.000000 11.956618 12.390182 2.123183 7.476577 10.087581 3.368108 2.595648 1.113768 4.536436 3.916507 3.086900 2.181508 6.092311 5.762380 5.290765 8.405106 9.822495 8.445046 10.880849 9.656447 10.897714 11.428193 11.648693 3.643773 2.412268 1.780751 0.000000 7.978800 9.375810 2.695607 4.630943 7.282659 2.182941 2.548405 4.177648 1.087652 3.436965 2.999589 4.946749 3.408956 2.139068 3.893390 5.151916 6.589162 4.883684 7.343170 5.877497 7.079037 8.673258 9.344982 1.954113 3.563159 4.633910 4.698081 0.000000 9.662676 9.157195 2.696326 4.545824 6.860280 2.183372 4.177694 2.548998 3.436444 1.087513 4.983295 2.986877 3.410195 3.893116 2.138082 5.669666 6.882736 6.190007 8.106349 7.520556 8.486275 8.112558 8.189648 4.617351 4.684595 1.963183 3.567889 4.347417 0.000000 11.124725 12.561290 2.783113 7.642247 10.364279 3.781385 2.188216 3.190962 4.241260 4.850481 1.096289 4.483563 6.271943 5.502095 5.986330 8.236647 9.747119 7.821369 10.558164 8.820131 10.221628 11.780100 12.317649 3.106461 2.541552 3.691493 2.622883 3.932353 5.025807 0.000000 9.471732 11.236822 2.756721 6.426147 9.126067 3.149922 2.186158 3.828705 3.037915 4.370962 1.098117 5.105566 5.135288 4.161000 5.215177 6.853714 8.364136 6.292392 9.063401 7.209132 8.620869 10.549588 11.237249 2.563156 3.105461 4.234365 3.747208 2.571237 4.911746 1.760508 0.000000 10.889415 12.732240 3.444852 7.898729 10.614325 4.279788 2.178521 4.300590 4.237405 5.612280 1.095704 5.317578 6.573617 5.494692 6.611003 8.381693 9.876981 7.850877 10.564470 8.715156 10.095381 12.030291 12.674870 2.506498 2.533119 5.023213 3.915844 3.510234 6.030261 1.769337 1.770379 0.000000 12.371140 12.297411 2.794055 7.567675 10.016624 3.765003 3.156728 2.188736 4.818510 4.231557 4.463863 1.096210 6.266624 5.960090 5.492266 8.668585 9.953116 9.008106 11.090137 10.251920 11.297407 11.264163 11.300385 3.636110 2.576868 3.106801 2.540264 4.978880 3.921207 4.532931 5.190121 5.063306 0.000000 11.422237 10.866631 2.762183 6.307487 8.590751 3.124050 3.795554 2.186427 4.328707 3.019194 5.096821 1.098222 5.122425 5.177758 4.143047 7.503693 8.686019 8.057185 9.907009 9.357881 10.288171 9.782729 9.714260 4.173960 3.705943 2.565582 3.106114 4.857140 2.552588 5.202862 5.514462 5.920023 1.760650 0.000000 12.866326 12.399943 3.448785 7.796972 10.110525 4.265454 4.283025 2.178674 5.588694 4.224474 5.331313 1.095684 6.564036 6.589202 5.480550 8.956178 10.187533 9.397428 11.405170 10.701374 11.728578 11.307398 11.207101 4.983257 3.884722 2.505058 2.536209 6.000405 3.495313 5.100192 5.944036 6.111852 1.768653 1.770131 0.000000 5.666734 7.056345 4.590561 2.756498 5.119647 3.426181 4.916906 5.923513 2.145556 3.896724 5.290046 6.582040 2.170614 1.091428 3.425148 2.929152 4.269200 2.726899 4.930249 3.697666 4.723842 6.476483 7.343313 4.342656 5.924252 6.038856 6.667677 2.454040 4.984133 6.107274 4.583703 5.834917 6.820008 6.150175 7.585374 0.000000 7.848546 6.754437 4.596524 2.603007 4.490986 3.430408 5.927904 4.924880 3.897266 2.150524 6.620931 5.281270 2.167933 3.421732 1.091461 3.756184 4.699381 4.670170 5.996263 5.962435 6.636859 5.696666 5.798453 6.025582 6.660661 4.360104 5.937792 4.984636 2.462489 6.867768 6.207153 7.620376 6.097562 4.565715 5.824144 4.324661 0.000000 4.480439 6.359465 5.756907 2.753545 4.633062 4.564763 6.285320 6.893644 3.658370 4.632862 6.227565 7.842703 2.749027 2.625323 3.873461 2.191102 3.499769 1.093943 3.934682 2.127079 3.486608 5.955783 7.037272 6.025712 7.379904 6.668068 7.555228 4.123121 5.597227 6.793136 5.268561 6.873021 8.316086 7.480968 8.709140 2.367123 4.457315 0.000000 2.611554 2.120441 10.017966 4.537206 2.739981 8.641725 10.724233 11.014748 7.821528 8.207953 11.019877 11.534968 5.864215 6.437998 6.902866 3.506636 2.148944 3.942799 1.100366 3.485894 2.175240 2.738495 4.229725 10.263695 11.723730 10.695420 11.909753 8.396874 9.029272 11.649117 10.160576 11.651630 12.041431 10.805520 12.329050 5.968656 6.817839 5.028642 0.000000 2.590371 6.252114 8.114252 4.613827 5.356086 6.983361 8.418584 9.329666 5.899041 7.134931 8.182105 10.291776 5.070242 4.850624 6.297877 3.482291 3.950578 2.139128 3.470678 1.090489 2.198392 6.331165 7.714814 8.021987 9.520795 9.146790 9.923770 6.093705 8.107152 8.808982 7.154252 8.619693 10.688474 9.929138 11.190474 4.160318 6.763989 2.514448 4.337413 0.000000 5.648214 3.207940 7.627651 2.302588 1.031138 6.265976 8.670580 8.306116 5.955492 5.416519 9.317862 8.550869 3.585691 4.745797 4.050660 2.561278 2.083612 4.016606 3.326187 4.768915 4.561808 2.117669 2.547542 8.385303 9.515041 7.900687 9.331794 6.853769 6.008568 9.816296 8.694671 10.151496 9.174548 7.688840 9.201616 4.903942 3.624998 4.671072 3.749144 5.846174 0.000000 7.233608 2.558693 11.136755 5.913873 3.381963 9.809801 12.216132 11.682306 9.543220 8.853952 12.932592 11.727788 7.205561 8.327100 7.528361 5.862286 4.649336 7.141485 5.100930 7.427410 6.562886 2.143360 1.103916 11.896373 12.998792 11.218585 12.743303 10.412845 9.270303 13.418002 12.322640 13.762410 12.360895 10.764257 12.251661 8.360966 6.881953 8.001410 4.631003 8.467145 3.628070 0.000000 7.191451 3.132156 9.701843 4.785746 2.763204 8.409681 10.761795 10.249215 8.182568 7.490014 11.597221 10.186962 5.950358 7.045460 6.226486 5.031774 4.119551 6.451022 4.916898 6.973791 6.349820 2.175171 1.098795 10.411809 11.485866 9.875969 11.334401 9.050057 7.916700 12.116256 11.075101 12.414176 10.761956 9.191202 10.739445 7.153586 5.646455 7.206940 4.770813 8.060005 2.607200 1.768557 0.000000 7.263631 3.130779 9.802905 4.850218 2.760816 8.508761 10.983911 10.231877 8.418387 7.430251 11.678289 10.324715 6.027233 7.291486 6.128051 5.023728 4.126450 6.370945 4.947932 6.912350 6.371866 2.175531 1.098484 10.789549 11.753877 9.681971 11.277823 9.374105 7.750149 12.068590 11.094885 12.575776 11.043661 9.397312 10.786971 7.517498 5.358979 7.070506 4.826336 7.964161 2.617752 1.768557 1.777197 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4913225 0.1013583 0.0856994</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-10.00876 -9.96649 -9.96355 -9.96088 -9.95817 -9.95362 -9.95323 -9.94012 -9.91773 -9.91533 -9.91308 -9.91100 -9.91089 -9.90719 -9.90219 -9.90149 -9.90145 -9.88491 -0.98375 -0.95819 -0.88530 -0.88142 -0.84901 -0.78506 -0.75457 -0.72209 -0.70813 -0.70274 -0.69249 -0.66805 -0.66415 -0.61945 -0.59970 -0.58249 -0.57302 -0.55922 -0.54280 -0.52402 -0.51487 -0.49665 -0.47440 -0.46278 -0.45812 -0.43453 -0.42887 -0.42557 -0.42119 -0.41401 -0.40884 -0.39794 -0.39358 -0.39114 -0.38430 -0.38087 -0.37313 -0.37044 -0.36563 -0.35967 -0.35281 -0.34879 -0.34765 -0.34556 -0.34185 -0.33990 -0.32829 -0.32672 -0.32355 -0.32000 -0.30659 -0.28873 -0.27536 -0.24208 -0.23840 -0.22420 -0.21134 -0.20181 -0.18424 -0.17027</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.11693 -0.04702 -0.04037 -0.03111 0.00107 0.01085 0.05565 0.06725 0.07053 0.07590 0.08519 0.09019 0.09913 0.10076 0.10338 0.10696 0.10966 0.11029 0.12094 0.13242 0.13853 0.14065 0.14535 0.15148 0.15588 0.15816 0.16009 0.16423 0.16790 0.17128 0.17185 0.18160 0.18495 0.18632 0.18856 0.19460 0.19677 0.20539 0.21487 0.22379 0.22870 0.23051 0.23475 0.23585 0.24826 0.25695 0.26450 0.26809 0.26931 0.27987 0.28453 0.28477 0.29005 0.30062 0.30388 0.30668 0.30968 0.31441 0.31929 0.32271 0.33009 0.33117 0.34498 0.35656 0.35809 0.36480 0.36868 0.37270 0.38081 0.38175 0.38649 0.39039 0.39640 0.39988 0.40759 0.40973 0.41426 0.41905 0.42533 0.43127 0.43993 0.44105 0.44643 0.45854 0.46769 0.46971 0.47688 0.48119 0.49619 0.50931 0.51472 0.52636 0.53794 0.54481 0.55135 0.56042 0.56974 0.57769 0.59616 0.60055 0.61179 0.62481 0.64138 0.64190 0.65402 0.66989 0.67778 0.68501 0.69966 0.71461 0.72172 0.72969 0.75479 0.77010 0.77266 0.79065 0.80175 0.82363 0.85355 0.86460 0.86928 0.87472 0.88327 0.90252 0.91294 0.93367 0.93421 0.94527 0.96144 0.97313 0.97941 0.98967 0.99596 1.01622 1.03091 1.04540 1.04779 1.05487 1.05946 1.08047 1.08117 1.08196 1.09479 1.10059 1.11354 1.11960 1.12860 1.13328 1.14599 1.17474 1.19364 1.21150 1.21384 1.23696 1.26659 1.29466 1.35036 1.36976 1.39644 1.43696 1.46942 1.48069 1.50193 1.57939 1.65490 1.72500 22.28270 22.33804 22.41605 22.49234 22.51385 22.54242 22.56436 22.56673 22.58190 22.60958 22.62137 22.62721 22.63435 22.64352 22.70644 22.73491 22.76562 22.79214 31.50285 31.54137 31.58110 41.53997 41.57789</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.4611 -133.6241 -134.5215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.2950 -12.8567 -2.7831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.2589 4.5781 3.6807 20.2950 -12.8567 -2.7831</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-467.2862 53.7875 -48.3204 -13.7663 106.3839 -70.0820 -20.8390 20.7194 -42.9854 34.5894</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13496.1114 -2331.4422 -705.9969 466.5868 -321.2630 377.1856 469.9533 -76.7838 440.0941 -2648.0113 -2270.4187 -531.6022 188.2279 -148.0731 110.9788</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="4.960345"
                                 y3="-3.20227"
                                 z3="1.284199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.711778"
                                 y3="1.461958"
                                 z3="-0.200007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.74235"
                                 y3="0.235425"
                                 z3="0.048015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.934812"
                                 y3="0.268724"
                                 z3="-0.229334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.393658"
                                 y3="1.135094"
                                 z3="-0.335361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.349721"
                                 y3="0.226816"
                                 z3="0.001223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.490283"
                                 y3="-0.443957"
                                 z3="1.129323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.550019"
                                 y3="0.923138"
                                 z3="-0.983719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.56916"
                                 y3="-0.500035"
                                 z3="0.964527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.626148"
                                 y3="0.968299"
                                 z3="-0.995639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.725496"
                                 y3="-1.948944"
                                 z3="0.863116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.778393"
                                 y3="2.424069"
                                 z3="-0.689263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.453317"
                                 y3="0.182437"
                                 z3="-0.113286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.171411"
                                 y3="-0.529274"
                                 z3="0.902768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.229176"
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                                 id="a17"
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                                 x3="1.585984"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="4.291725"
                                 y3="-1.028122"
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                           <atom elementType="C"
                                 id="a20"
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                                 y3="-2.875812"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="4.023949"
                                 y3="-2.405178"
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                           <atom elementType="C"
                                 id="a22"
                                 x3="4.556577"
                                 y3="1.895235"
                                 z3="-0.477988">
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                                 id="a23"
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                                 y3="3.308155"
                                 z3="-1.002536">
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                                 y3="-0.301248"
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.464009"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
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                                 id="a38"
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                                 y3="-2.419613"
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                                 id="a40"
                                 x3="2.448184"
                                 y3="-3.932564"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.472774"
                                 y3="1.545357"
                                 z3="-0.568833">
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                                 id="a42"
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                                 y3="3.835496"
                                 z3="-1.074528">
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                                 id="a43"
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                                 y3="3.870763"
                                 z3="-0.324866">
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                           <atom elementType="H"
                                 id="a44"
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                                 y3="3.283284"
                                 z3="-2.002588">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H21N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21N3O2/c1-4-21(5-2)15-8-6-14(7-9-15)20-17-11-10-16(23)12-18(17)19-13(3)22/h6-12,19H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,23,7,8,14,15,9,10,20,18,19,22,13,6,21,16,17,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:44O1O1NN2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s6;s7;s8;s4;s9s13;s10s13;s4;s5s16;s16;s17;s18;s1s19s20;s2s5;s22;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s18;s19;s20;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.200150 4.584274 1.104873 6.322825 6.019402 5.474275 8.745666 9.947146 9.131535 11.184158 10.457787 11.472926 10.901726 10.704472 3.642843 2.675345 3.111800 2.535991 5.072866 3.853269 4.672906 5.302007 5.160933 0.000000 11.726071 10.649991 2.822276 6.372544 8.423450 3.179670 3.903826 2.201528 4.438071 2.993504 5.223565 1.103696 5.209369 5.287375 4.136012 7.617936 8.708591 8.215581 10.016121 9.579558 10.467190 9.441053 9.137924 4.264150 3.825094 2.567488 3.106017 5.005796 2.429499 5.311046 5.641389 6.040627 1.785044 0.000000 13.179501 12.261047 3.476428 7.885542 10.013169 4.306328 4.324379 2.191685 5.664468 4.258155 5.411360 1.105532 6.671576 6.681850 5.534210 9.106069 10.257472 9.589778 11.552691 10.951030 11.929989 11.045770 10.721387 4.995116 3.910120 2.522140 2.516308 6.095980 3.501148 5.177035 6.047980 6.163744 1.789016 1.791060 0.000000 5.994188 7.072782 4.619668 2.803500 5.002458 3.455069 4.938706 5.945632 2.151038 3.914730 5.246709 6.660353 2.193627 1.094728 3.438259 2.932097 4.280607 2.685914 5.057990 3.802636 4.899505 6.342173 7.109572 4.425536 5.966972 6.053590 6.668140 2.441124 5.006781 6.032031 4.485027 5.834914 6.878274 6.267456 7.677045 0.000000 7.993854 6.597912 4.633228 2.586922 4.354718 3.461303 5.954329 4.961673 3.905424 2.165754 6.673620 5.275733 2.168446 3.427176 1.095012 3.862287 4.709227 4.829582 6.052290 6.125194 6.717211 5.420589 5.355084 6.054725 6.677612 4.449040 5.989138 4.997551 2.468240 6.899681 6.277836 7.686879 6.057933 4.515882 5.868626 4.339238 0.000000 4.545526 6.479950 5.945441 2.795548 4.610066 4.743926 6.404411 7.111301 3.710500 4.869455 6.319977 8.059134 2.847898 2.606516 4.097700 2.204825 3.512936 1.094448 3.980395 2.145346 3.493240 5.950887 6.991447 6.144416 7.496556 6.921925 7.774415 4.098791 5.877077 6.885589 5.342553 6.975466 8.480324 7.695685 8.959144 2.195569 4.715999 0.000000 2.672836 2.279880 10.118492 4.547943 2.773427 8.735540 10.837287 11.090328 7.911013 8.254083 11.130114 11.588560 5.872952 6.511826 6.923633 3.504817 2.158048 3.979421 1.091388 3.510712 2.204638 2.853051 4.375785 10.420552 11.836684 10.786290 11.998609 8.493123 9.055183 11.721348 10.260224 11.813724 12.068663 10.841672 12.409768 6.079504 6.804828 5.071285 0.000000 2.622144 6.438983 8.378402 4.661248 5.353115 7.220745 8.671224 9.587528 6.080816 7.361311 8.414471 10.550372 5.180863 4.972485 6.482185 3.479464 3.956903 2.162995 3.495145 1.095950 2.203073 6.396964 7.766520 8.312264 9.770165 9.401526 10.197455 6.255856 8.357523 9.011963 7.367871 8.899939 10.925574 10.176733 11.463284 4.247089 6.944141 2.507443 4.388394 0.000000 5.671128 3.261001 7.358971 2.027407 1.034819 5.997080 8.381610 8.057574 5.652957 5.149191 9.026198 8.298699 3.259920 4.444073 3.776168 2.389913 2.021155 3.848445 3.324332 4.651341 4.495489 2.114923 2.577809 8.111029 9.235637 7.712741 9.082892 6.544423 5.751771 9.509100 8.398135 9.881450 8.870358 7.432785 9.018325 4.630695 3.390558 4.515426 3.767136 5.728617 0.000000 7.428763 2.568686 10.694214 5.673280 3.367520 9.401700 11.783260 11.200586 9.183000 8.396196 12.569948 11.139815 6.853257 8.024173 7.102582 5.771659 4.651134 7.111481 5.200740 7.472788 6.666129 2.149937 1.099395 11.478772 12.533354 10.814509 12.279375 10.063154 8.747738 13.033918 12.004521 13.427243 11.711667 10.132747 11.710187 8.137573 6.422199 7.970805 4.775697 8.546133 3.646447 0.000000 7.373934 3.183276 9.139224 4.502425 2.746265 7.884368 10.197653 9.668348 7.697474 6.933199 11.085521 9.530332 5.509837 6.630509 5.711920 4.882803 4.102786 6.310791 5.009399 6.926878 6.408749 2.185517 1.105742 9.857674 10.902430 9.382017 10.758664 8.567963 7.308475 11.589565 10.596933 11.920260 10.037023 8.509407 10.148465 6.815166 5.124711 7.042064 4.919876 8.021827 2.610845 1.794912 0.000000 7.357921 3.178183 9.327940 4.541425 2.754331 8.058008 10.516768 9.727636 8.005595 6.933843 11.266337 9.737498 5.616666 6.928838 5.653416 4.901525 4.102879 6.301982 5.000965 6.903818 6.395124 2.185495 1.105760 10.342654 11.261112 9.247333 10.792585 8.973226 7.202766 11.630768 10.723655 12.190665 10.408558 8.765705 10.252166 7.231543 4.852089 7.012936 4.910378 7.978294 2.631159 1.794460 1.788528 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4680309 0.1019825 0.0853480</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= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 83167 LenC2= 13049 LenP2D= 40334.</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= 272 RedAO= T EigKep= 3.99D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44.</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">-1011.39266644420</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43538813689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042721692694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.84175937338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.593628763511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61238617261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.770626799230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.69570378974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083317617124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.78142632783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085722538094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86332349868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081897170848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86476340037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001439901695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86704214220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002278741829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86728365764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241515436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86732038476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036727121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86732874166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008356901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86764125589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312514233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86764454226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003286366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86763624738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008294876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86764704561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010798223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86764750133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000455728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86764752008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86764752079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86764752092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86764752094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.86764752098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1011.86764752</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007723293532e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.900092918830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.108731803781e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243854 IEndB=      243854 NGot=   402653184 MDV=   402500227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500227 LenY=   402425802</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.72611195e+00 1.42863545e+00 -9.19221311e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062973850 -0.052896726 0.039643301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065835184 -0.031649054 0.016538195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011114257 0.001360912 0.001402127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022317834 0.019915584 -0.014950894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000625702 0.001140970 0.002269845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012787909 -0.002490326 -0.000182102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003815138 0.007190531 0.002024894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004124427 -0.007848687 -0.003200071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005582236 -0.001290638 0.002601259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005242678 0.001164961 -0.003448273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002540 -0.006542186 0.000336489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000187726 0.006502350 0.000114060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023696092 0.005710803 -0.002574411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005045753 -0.006070407 0.005365660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002514054 0.005012269 -0.002137130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033161963 -0.020554395 0.009774064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024872346 0.020712391 -0.012289557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027470464 0.024742851 -0.010894564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032906624 -0.017152950 0.010464358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025004051 -0.016990592 0.009250158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066905527 0.047330344 -0.037676784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068963588 0.019472636 -0.012373912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008208305 0.016912867 -0.005743105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004174230 0.000930666 -0.005435796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004378714 -0.001128642 -0.002110834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003866481 -0.001219449 0.005563637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004434307 0.001575523 0.001728600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000190570 -0.002162391 0.002410821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000672766 0.002334658 -0.002341808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003781256 0.001197538 -0.004639400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004502262 -0.000521669 0.000196390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003669015 -0.002791994 0.005240786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003543654 -0.001446841 0.004870927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004455685 0.000843278 -0.000402908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004064018 0.002572169 -0.005012040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466935 -0.000205704 0.002054728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002429037 0.000969892 -0.000183891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001597070 -0.001806765 0.000845309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007022894 0.000641564 -0.000296586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002239923 -0.004046999 0.000183341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000479111 -0.005703988 0.002387829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000600145 -0.002915913 0.001030365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004292681 0.000798340 0.003020514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003937166 -0.001596781 -0.003423591</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068963588</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016876745</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">-1011.89022480377</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89027355748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048753717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89027254239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001015097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89027338038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000837993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89027383366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89027393969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89027394931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89027394994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89027395000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89027394997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1011.89027395</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.006890226925e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.878474158221e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.098262010365e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243854 IEndB=      243854 NGot=   402653184 MDV=   402500227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500227 LenY=   402425802</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.735863 -18.728638 -14.050425 -14.032300 -14.019109 -10.005094 -9.973809 -9.965841 -9.965458 -9.960571 -9.960210 -9.960194 -9.951324 -9.926058 -9.923500 -9.923398 -9.922912 -9.921990 -9.914715 -9.911997 -9.911544 -9.900768 -9.892787 -0.948831 -0.914447 -0.895520 -0.882765 -0.848502 -0.785663 -0.754972 -0.727007 -0.711190 -0.699394 -0.695326 -0.670602 -0.661359 -0.628785 -0.605916 -0.588540 -0.581225 -0.564760 -0.547405 -0.527416 -0.513482 -0.499432 -0.481783 -0.467925 -0.458796 -0.434028 -0.428193 -0.425264 -0.417512 -0.413242 -0.405555 -0.401548 -0.397741 -0.395699 -0.387414 -0.385079 -0.376015 -0.372167 -0.364571 -0.358572 -0.354372 -0.353458 -0.352537 -0.341933 -0.335255 -0.333448 -0.331003 -0.329474 -0.323134 -0.320497 -0.310120 -0.289226 -0.269812 -0.246881 -0.235972 -0.231573 -0.201125 -0.200483 -0.180980 -0.178428 -0.129553 -0.055708 -0.048619 -0.040094 -0.005037 0.008761 0.051501 0.060485 0.065811 0.074721 0.076230 0.085071 0.090774 0.097182 0.102639 0.104444 0.107855 0.108540 0.113238 0.124906 0.133929 0.138376 0.140373 0.145222 0.150219 0.154051 0.157247 0.162703 0.164769 0.168396 0.171360 0.174691 0.178539 0.180417 0.182649 0.187370 0.193862 0.200551 0.212285 0.216937 0.224447 0.228540 0.230277 0.236153 0.252156 0.257181 0.257599 0.262120 0.266223 0.271919 0.275954 0.282557 0.284254 0.297149 0.298577 0.300716 0.305399 0.307655 0.316109 0.318715 0.324747 0.331359 0.338142 0.348153 0.351287 0.354316 0.360654 0.367398 0.370065 0.373745 0.377489 0.383195 0.385977 0.391542 0.393010 0.399333 0.406338 0.413634 0.419743 0.421655 0.423277 0.430105 0.436110 0.444607 0.450966 0.461147 0.461803 0.469277 0.485243 0.498264 0.508555 0.514895 0.523337 0.524480 0.531766 0.547511 0.557053 0.566858 0.586592 0.598840 0.600075 0.611900 0.625660 0.641472 0.658479 0.661430 0.677515 0.690967 0.703478 0.709811 0.716273 0.739414 0.762683 0.770148 0.781992 0.791526 0.804333 0.815536 0.842447 0.856705 0.858650 0.871981 0.889700 0.895483 0.912748 0.927663 0.933216 0.946294 0.963154 0.963908 0.973165 0.981744 0.992662 1.004300 1.015272 1.043463 1.053381 1.055914 1.066679 1.068869 1.077854 1.079671 1.097107 1.101674 1.103334 1.112283 1.130138 1.135075 1.147521 1.171730 1.196557 1.207375 1.210261 1.241069 1.258066 1.295280 1.348960 1.366775 1.409690 1.428211 1.466634 1.483085 1.512773 1.574117 1.660324 1.728603 22.276197 22.325587 22.416561 22.490436 22.506476 22.550957 22.555582 22.557644 22.568577 22.594935 22.611158 22.615011 22.619600 22.649999 22.691072 22.715948 22.754085 22.768565 31.503022 31.531895 31.576285 41.544231 41.579469</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">29.117438 29.117610 22.046663 22.043676 22.045026 15.958691 15.957088 15.954711 15.956417 15.955247 15.958738 15.959184 15.955698 15.954102 15.954163 15.953991 15.954076 15.954464 15.954080 15.957092 15.957080 15.954940 15.952841 2.454531 2.593546 1.808237 1.934637 2.087124 1.578559 1.632134 1.401578 1.606523 1.612687 1.609626 1.636775 1.579185 1.691783 1.373798 1.666087 1.539154 1.484337 1.623088 1.326366 1.609991 1.188429 1.430830 1.307146 1.574306 1.119099 1.201435 1.627130 1.341468 1.185874 1.098323 1.257158 1.317369 1.385062 1.187294 1.268057 1.252442 1.177079 1.446513 1.322299 1.118058 1.134178 1.188138 2.060062 1.541898 1.141197 1.400816 1.469897 1.452592 1.625795 1.466722 1.480938 1.572671 1.148480 1.591439 1.809086 2.295066 1.771988 2.162717 1.903303 1.825642 1.374664 1.782322 1.658048 1.829459 2.023797 1.208215 1.127147 1.560331 1.257315 0.988736 1.289824 1.532182 1.302056 1.361675 1.407380 1.395039 1.527618 1.598819 1.143720 1.027887 1.089127 1.164639 1.167855 1.203087 1.390415 1.506409 1.369149 1.399389 1.567913 1.543816 1.171443 1.232488 1.530376 1.209392 1.474920 1.234653 1.780247 1.653943 1.280608 1.389972 1.193601 1.766231 2.140453 1.250528 1.464722 1.524245 1.276423 1.832426 1.451955 1.393750 1.426280 1.528704 1.717093 1.979574 1.490205 1.586633 1.320887 1.517568 1.716019 1.591327 1.711745 1.845512 1.927873 2.015308 1.812971 1.879993 1.743994 1.893016 2.091847 2.093402 1.794305 1.769387 2.391936 2.024179 2.126941 1.859781 1.837498 2.059529 1.928782 1.802849 2.109181 1.703188 2.037280 2.553481 2.085826 2.102551 2.266652 2.030768 2.550580 2.591041 2.406321 1.891382 1.967821 2.023882 1.920390 2.309071 2.187367 2.446549 2.883478 2.306335 2.454631 2.776952 1.966836 2.280737 2.438111 2.526837 2.415114 2.333359 2.144279 2.268519 2.171627 2.602946 2.497699 2.534710 2.587861 2.473891 2.382888 2.554887 2.911832 2.974428 2.754338 2.618479 2.817665 2.848764 2.856833 2.767128 2.961614 2.910058 2.874858 2.969412 2.915609 2.917143 2.679433 3.012103 2.837618 2.559924 2.812654 2.722169 2.552596 2.662836 2.713066 2.787912 2.662324 2.808262 2.753749 2.732726 2.846689 2.726298 2.772571 2.709548 2.718112 2.774985 2.788272 2.728735 2.796158 2.818376 2.824966 3.229419 2.794230 3.530641 3.033764 3.987932 4.248834 5.060533 5.176011 57.413425 57.414751 57.405392 57.406650 57.409087 57.403637 57.399199 57.411911 57.413074 57.380629 57.389018 57.387203 57.382963 57.397652 57.402480 57.401087 57.381763 57.383078 80.073343 80.070548 80.066053 105.846738 105.842387</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.006890226925D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5794.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T01:15:30.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.184965 -0.203814 -0.164936 -0.076009 -0.445557 0.488311 -0.385882 -0.390567 -0.370436 -0.353635 -0.669446 -0.669116 0.248079 -0.384753 -0.431101 -0.066459 0.372706 -0.218945 -0.472538 -0.335964 0.109917 0.232860 -0.819313 0.219640 0.223680 0.219951 0.223958 0.232042 0.232402 0.222238 0.244180 0.222302 0.222348 0.243787 0.222659 0.271984 0.251520 0.267975 0.327291 0.255810 0.336608 0.262600 0.244957 0.243631</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="272">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">22  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">23  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">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">1.13257 0.85912 0.97834 0.87091 1.18775 1.19472 0.96505 0.33954 0.36020 0.35159 1.13253 0.85919 0.97473 0.86241 1.07656 1.26824 1.03003 0.25356 0.41020 0.37817 1.15913 0.83112 0.81148 0.72830 0.94511 1.12391 1.01289 0.03903 0.33748 0.15992 1.15960 0.83043 0.86671 0.76421 0.96343 1.08912 0.90446 -0.03013 0.27736 0.30208 1.15914 0.83109 0.82615 0.74071 1.01543 0.99034 1.12142 0.14018 0.15550 0.43368 1.17442 0.81408 0.76798 0.32226 0.83570 0.84155 0.88708 -0.10307 0.04771 -0.04562 1.17432 0.81428 0.73395 0.63874 0.90577 0.87559 0.85161 0.17851 0.08382 0.14176 1.17432 0.81427 0.73381 0.63972 0.89713 0.87462 0.86119 0.17325 0.08390 0.14849 1.17431 0.81406 0.74595 0.54349 0.92049 0.83807 0.87727 0.06637 0.22012 0.16434 1.17431 0.81410 0.74662 0.52855 0.92365 0.84490 0.86939 0.06273 0.21340 0.16411 1.17425 0.81438 0.72615 0.68304 0.92834 0.85644 0.92320 0.22917 0.10949 0.21307 1.17425 0.81438 0.72621 0.68195 0.92803 0.85710 0.92250 0.22849 0.11068 0.21281 1.17432 0.81412 0.75994 0.37707 0.84624 0.86177 0.88958 -0.01705 0.08540 -0.01096 1.17438 0.81396 0.75254 0.56053 0.92651 0.80354 0.88147 0.06872 0.21467 0.16583 1.17441 0.81396 0.75407 0.57424 0.92835 0.81189 0.86290 0.09016 0.20091 0.19942 1.17437 0.81394 0.76291 0.43450 0.89051 0.89365 0.78836 -0.04856 0.08400 0.18836 1.17441 0.81390 0.76603 0.34248 0.93553 0.83112 0.79720 -0.12587 -0.04957 0.17443 1.17438 0.81402 0.75631 0.51704 0.95424 0.89241 0.76992 0.13028 -0.00890 0.23366 1.17433 0.81399 0.74859 0.57843 0.96001 0.88494 0.78657 0.18568 0.11262 0.22075 1.17446 0.81396 0.75950 0.58056 0.90551 0.93836 0.74195 0.04855 0.16094 0.22090 1.17456 0.81391 0.78778 0.34835 0.87987 0.88697 0.72923 -0.00499 0.03639 0.17430 1.17458 0.81417 0.79386 0.25188 0.83482 0.88566 0.74819 0.06729 0.07936 0.15029 1.17419 0.81430 0.72518 0.72268 0.94900 0.87210 0.91741 0.25889 0.16141 0.19837 0.51571 0.25660 0.51596 0.25631 0.51560 0.25464 0.51590 0.25602 0.51722 0.24948 0.51753 0.24785 0.50969 0.26987 0.51043 0.24777 0.50841 0.26964 0.50972 0.26981 0.51029 0.25065 0.50842 0.26975 0.51523 0.21974 0.51358 0.23664 0.51459 0.22372 0.50070 0.17019 0.51016 0.23635 0.47419 0.17496 0.50528 0.23085 0.50512 0.25770 0.50508 0.25811</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.239790 -0.245611 -0.148370 -0.127268 -0.413639 0.457915 -0.398350 -0.400701 -0.364473 -0.341756 -0.657526 -0.656397 0.219568 -0.362160 -0.410320 0.017962 0.340342 -0.233351 -0.465910 -0.344701 0.173632 0.199906 -0.793524 0.227682 0.227732 0.229755 0.228084 0.233296 0.234617 0.220437 0.241806 0.221944 0.220473 0.239054 0.221823 0.265034 0.249773 0.261693 0.329113 0.253484 0.350853 0.263871 0.237184 0.236813</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">-5.87703810e+00 1.44579320e+00 -6.44085535e-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">-14.9379 3.6748 -1.6371</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">15.4702</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.6246 -137.3372 -133.8698</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.5009 -11.0530 -3.7215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.3474 4.9400 8.4074 18.5009 -11.0530 -3.7215</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-590.5898 69.7164 -39.2481 -51.5640 109.4815 -61.0122 -23.8277 18.9795 -36.3945 36.4100</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13716.4170 -2576.0289 -672.1098 576.5556 -338.2228 563.0381 470.9588 -95.0162 441.0231 -2857.1783 -2225.9654 -546.2146 200.6677 -146.4986 134.6153</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">-1011.8902739</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.441E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.359E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.923466,3.6727998,6.2506662,13.7549462,-8.2176396,-2.7668557</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H21N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-5.8770381 1.4457932 -0.6440855</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="4.96034534"
                        y3="-3.20227014"
                        z3="1.28419922">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019863 0.000012339 0.000001163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000112243 -0.000030397 -0.000017145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000021609 0.000016199 0.000006791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000109647 -0.000034910 0.000069570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000121144 0.000006024 0.000072180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021923 -0.000019987 0.000004128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004254 -0.000001081 -0.000013895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003045 0.000001846 -0.000004241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018661 -0.000004780 -0.000012923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000041864 0.000018345 -0.000000203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016903 -0.000027325 -0.000019732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007636 0.000021556 0.000011897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016590 0.000031127 0.000036458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003791 0.000011733 -0.000006303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000041829 -0.000021793 -0.000009169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012895 -0.000089586 -0.000139377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027050 0.000122532 0.000053298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000023820 0.000019292 -0.000002769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000035403 -0.000043788 0.000005880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000033023 0.000012223 -0.000029151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010879 0.000004311 0.000012087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000102970 -0.000000961 -0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000022044 0.000078564 0.000002486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002103 0.000016931 0.000005887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011001 0.000002861 -0.000007632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002382 -0.000013712 0.000003413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015315 0.000000617 0.000006171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000025004 0.000012316 -0.000007293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000020580 -0.000009162 0.000010218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002245 -0.000000801 0.000015179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000013426 0.000013822 -0.000001361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002428 0.000003151 -0.000006425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001700 0.000002581 -0.000012205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009778 -0.000006670 0.000002421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005326 0.000002000 0.000005345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000011487 0.000003308 -0.000001724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000010838 0.000000961 0.000009115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000012300 -0.000001535 0.000013705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000010594 -0.000013917 -0.000011198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000004826 0.000011050 0.000008263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000035998 -0.000033999 -0.000065545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000014538 -0.000008916 0.000014294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000013809 -0.000019557 -0.000003005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000020400 -0.000042813 0.000001390</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.71177789"
                        y3="1.46195769"
                        z3="-0.20000741"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.74235043"
                        y3="0.23542453"
                        z3="0.04801496"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.93481163"
                        y3="0.26872399"
                        z3="-0.22933437"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.39365751"
                        y3="1.13509392"
                        z3="-0.33536052"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.34972106"
                        y3="0.22681564"
                        z3="0.00122265"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.49028303"
                        y3="-0.44395725"
                        z3="1.12932254"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.55001855"
                        y3="0.92313751"
                        z3="-0.98371941"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5691597"
                        y3="-0.50003475"
                        z3="0.96452672"/>
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                        id="a10"
                        x3="-2.62614766"
                        y3="0.96829865"
                        z3="-0.99563917"/>
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                        id="a11"
                        x3="-5.72549569"
                        y3="-1.94894361"
                        z3="0.86311619"/>
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                        id="a12"
                        x3="-5.77839307"
                        y3="2.4240689"
                        z3="-0.68926321"/>
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                        x3="-0.45331658"
                        y3="0.18243734"
                        z3="-0.1132862"/>
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                        id="a14"
                        x3="-1.17141067"
                        y3="-0.52927369"
                        z3="0.90276772"/>
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                        id="a15"
                        x3="-1.22917561"
                        y3="0.95951962"
                        z3="-1.02905691"/>
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                        id="a16"
                        x3="1.83716217"
                        y3="-0.64473174"
                        z3="0.146145"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.25811296"
                        y3="-0.19251476"
                        z3="0.10057995"/>
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                        y3="-2.87581216"
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                        x3="4.02394879"
                        y3="-2.4051776"
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                        x3="4.55657706"
                        y3="1.89523531"
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                        x3="4.30295049"
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                        z3="-1.00253638"/>
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                        z3="-1.97241446"/>
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                        z3="-1.04258353"/>
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                        x3="-3.06139552"
                        y3="-1.04548392"
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                        x3="-3.1603008"
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                        z3="-1.73090933"/>
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                        x3="-6.29623428"
                        y3="-2.09875381"
                        z3="-0.07091178"/>
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                        id="a31"
                        x3="-4.7693722"
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                        z3="0.76632767"/>
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                        id="a32"
                        x3="-6.29948188"
                        y3="-2.40137441"
                        z3="1.69255759"/>
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                        id="a33"
                        x3="-6.29864745"
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                        z3="0.27575196"/>
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                        id="a34"
                        x3="-4.82152346"
                        y3="2.97176878"
                        z3="-0.63856767"/>
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                        id="a35"
                        x3="-6.39922354"
                        y3="2.88133135"
                        z3="-1.48152652"/>
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                        id="a36"
                        x3="-0.62176962"
                        y3="-1.05608885"
                        z3="1.6893993"/>
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                        id="a37"
                        x3="-0.69280911"
                        y3="1.54472034"
                        z3="-1.78331251"/>
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                        id="a38"
                        x3="0.56278816"
                        y3="-2.41961256"
                        z3="0.44114002"/>
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                        id="a39"
                        x3="5.32534361"
                        y3="-0.67777001"
                        z3="0.48562048"/>
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                        id="a40"
                        x3="2.44818356"
                        y3="-3.93256353"
                        z3="1.10712475"/>
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                        id="a41"
                        x3="2.4727745"
                        y3="1.54535685"
                        z3="-0.56883258"/>
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                        id="a42"
                        x3="5.26492683"
                        y3="3.83549573"
                        z3="-1.0745282"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.6344449"
                        y3="3.87076268"
                        z3="-0.32486588"/>
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                        id="a44"
                        x3="3.83179926"
                        y3="3.28328437"
                        z3="-2.00258829"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.21149999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21N3O2/c1-4-21(5-2)15-8-6-14(7-9-15)20-17-11-10-16(23)12-18(17)19-13(3)22/h6-12,19H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,23,7,8,14,15,9,10,20,18,19,22,13,6,21,16,17,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:44O1O1NN2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s6;s7;s8;s4;s9s13;s10s13;s4;s5s16;s16;s17;s18;s1s19s20;s2s5;s22;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s18;s19;s20;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225421</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H21N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="4.96035"
                        y3="-3.20227"
                        z3="1.2842"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.71178"
                        y3="1.46196"
                        z3="-0.20001"/>
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                        id="a3"
                        x3="-4.74235"
                        y3="0.23543"
                        z3="0.04802"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.93481"
                        y3="0.26872"
                        z3="-0.22933"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.39366"
                        y3="1.13509"
                        z3="-0.33536"/>
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                        id="a6"
                        x3="-3.34972"
                        y3="0.22682"
                        z3="0.00122"/>
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                        id="a7"
                        x3="-5.49028"
                        y3="-0.44396"
                        z3="1.12932"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.55002"
                        y3="0.92314"
                        z3="-0.98372"/>
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                        id="a9"
                        x3="-2.56916"
                        y3="-0.50004"
                        z3="0.96453"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.62615"
                        y3="0.9683"
                        z3="-0.99564"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.7255"
                        y3="-1.94894"
                        z3="0.86312"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.77839"
                        y3="2.42407"
                        z3="-0.68926"/>
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                        id="a13"
                        x3="-0.45332"
                        y3="0.18244"
                        z3="-0.11329"/>
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                        id="a14"
                        x3="-1.17141"
                        y3="-0.52927"
                        z3="0.90277"/>
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                        id="a15"
                        x3="-1.22918"
                        y3="0.95952"
                        z3="-1.02906"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.83716"
                        y3="-0.64473"
                        z3="0.14615"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.25811"
                        y3="-0.19252"
                        z3="0.10058"/>
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                        id="a18"
                        x3="1.58598"
                        y3="-2.03865"
                        z3="0.5170"/>
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                        id="a19"
                        x3="4.29173"
                        y3="-1.02812"
                        z3="0.48938"/>
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                        id="a20"
                        x3="2.61489"
                        y3="-2.87581"
                        z3="0.86924"/>
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                        id="a21"
                        x3="4.02395"
                        y3="-2.40518"
                        z3="0.91325"/>
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                        id="a22"
                        x3="4.55658"
                        y3="1.89524"
                        z3="-0.47799"/>
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                        id="a23"
                        x3="4.30295"
                        y3="3.30816"
                        z3="-1.00254"/>
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                        id="a24"
                        x3="-4.96393"
                        y3="-0.30125"
                        z3="2.09091"/>
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                        id="a25"
                        x3="-6.46401"
                        y3="0.06903"
                        z3="1.23432"/>
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                        id="a26"
                        x3="-5.07372"
                        y3="0.79249"
                        z3="-1.97241"/>
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                        id="a27"
                        x3="-6.52602"
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                        z3="-1.04258"/>
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                        x3="-3.0614"
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                        x3="-6.29623"
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                        z3="-0.07091"/>
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                        id="a32"
                        x3="-6.29948"
                        y3="-2.40137"
                        z3="1.69256"/>
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                        id="a33"
                        x3="-6.29865"
                        y3="2.56128"
                        z3="0.27575"/>
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                        id="a34"
                        x3="-4.82152"
                        y3="2.97177"
                        z3="-0.63857"/>
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                        id="a35"
                        x3="-6.39922"
                        y3="2.88133"
                        z3="-1.48153"/>
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                        id="a36"
                        x3="-0.62177"
                        y3="-1.05609"
                        z3="1.6894"/>
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                        id="a37"
                        x3="-0.69281"
                        y3="1.54472"
                        z3="-1.78331"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.56279"
                        y3="-2.41961"
                        z3="0.44114"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.32534"
                        y3="-0.67777"
                        z3="0.48562"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.44818"
                        y3="-3.93256"
                        z3="1.10713"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.47277"
                        y3="1.54536"
                        z3="-0.56883"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.26493"
                        y3="3.8355"
                        z3="-1.07453"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.63445"
                        y3="3.87076"
                        z3="-0.32487"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.8318"
                        y3="3.28328"
                        z3="-2.00259"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C18H21N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.21149999999983</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/C18H21N3O2/c1-4-21(5-2)15-8-6-14(7-9-15)20-17-11-10-16(23)12-18(17)19-13(3)22/h6-12,19H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,23,7,8,14,15,9,10,20,18,19,22,13,6,21,16,17,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:44O1O1NN2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s6;s7;s8;s4;s9s13;s10s13;s4;s5s16;s16;s17;s18;s1s19s20;s2s5;s22;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s18;s19;s20;s5;s23;s23;s23;/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-28956.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=000225421-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225421</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 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 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="44">0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000156 0.000047 0.103190 0.025980</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">-1.189670e-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">1761.4316058184</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">636</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="4.960345"
                                 y3="-3.20227"
                                 z3="1.284199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.711778"
                                 y3="1.461958"
                                 z3="-0.200007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.74235"
                                 y3="0.235425"
                                 z3="0.048015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.934812"
                                 y3="0.268724"
                                 z3="-0.229334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.393658"
                                 y3="1.135094"
                                 z3="-0.335361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.349721"
                                 y3="0.226816"
                                 z3="0.001223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.490283"
                                 y3="-0.443957"
                                 z3="1.129323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.550019"
                                 y3="0.923138"
                                 z3="-0.983719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.56916"
                                 y3="-0.500035"
                                 z3="0.964527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.626148"
                                 y3="0.968299"
                                 z3="-0.995639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.725496"
                                 y3="-1.948944"
                                 z3="0.863116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.778393"
                                 y3="2.424069"
                                 z3="-0.689263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.453317"
                                 y3="0.182437"
                                 z3="-0.113286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.171411"
                                 y3="-0.529274"
                                 z3="0.902768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.229176"
                                 y3="0.95952"
                                 z3="-1.029057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.837162"
                                 y3="-0.644732"
                                 z3="0.146145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.258113"
                                 y3="-0.192515"
                                 z3="0.10058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.585984"
                                 y3="-2.038651"
                                 z3="0.516995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.291725"
                                 y3="-1.028122"
                                 z3="0.489376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.614892"
                                 y3="-2.875812"
                                 z3="0.869235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.023949"
                                 y3="-2.405178"
                                 z3="0.913246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.556577"
                                 y3="1.895235"
                                 z3="-0.477988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.30295"
                                 y3="3.308155"
                                 z3="-1.002536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.963931"
                                 y3="-0.301248"
                                 z3="2.090912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.464009"
                                 y3="0.069031"
                                 z3="1.234317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.073716"
                                 y3="0.792492"
                                 z3="-1.972414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.52602"
                                 y3="0.40685"
                                 z3="-1.042584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.061396"
                                 y3="-1.045484"
                                 z3="1.774237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.160301"
                                 y3="1.57549"
                                 z3="-1.730909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.296234"
                                 y3="-2.098754"
                                 z3="-0.070912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.769372"
                                 y3="-2.491638"
                                 z3="0.766328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.299482"
                                 y3="-2.401374"
                                 z3="1.692558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.298647"
                                 y3="2.561275"
                                 z3="0.275752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.821523"
                                 y3="2.971769"
                                 z3="-0.638568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.399224"
                                 y3="2.881331"
                                 z3="-1.481527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.62177"
                                 y3="-1.056089"
                                 z3="1.689399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.692809"
                                 y3="1.54472"
                                 z3="-1.783313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.562788"
                                 y3="-2.419613"
                                 z3="0.44114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.325344"
                                 y3="-0.67777"
                                 z3="0.48562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.448184"
                                 y3="-3.932564"
                                 z3="1.107125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.472774"
                                 y3="1.545357"
                                 z3="-0.568833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.264927"
                                 y3="3.835496"
                                 z3="-1.074528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.634445"
                                 y3="3.870763"
                                 z3="-0.324866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.831799"
                                 y3="3.283284"
                                 z3="-2.002588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H21N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21N3O2/c1-4-21(5-2)15-8-6-14(7-9-15)20-17-11-10-16(23)12-18(17)19-13(3)22/h6-12,19H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,23,7,8,14,15,9,10,20,18,19,22,13,6,21,16,17,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:44O1O1NN2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s6;s7;s8;s4;s9s13;s10s13;s4;s5s16;s16;s17;s18;s1s19s20;s2s5;s22;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s18;s19;s20;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.952024 0.000000 10.367651 10.528755 0.000000 5.526617 4.923827 5.684030 0.000000 4.887761 2.344961 8.194572 2.609169 0.000000 9.080851 9.147504 1.393441 4.290936 6.812593 0.000000 10.809621 11.440533 1.479929 6.605733 9.141286 2.510887 0.000000 11.516518 11.301885 1.479782 6.561279 8.969652 2.509240 2.517432 0.000000 8.006105 8.589499 2.470557 3.780756 6.318113 1.437200 2.926305 3.834919 0.000000 8.952440 8.390336 2.470755 3.709052 6.058205 1.437737 3.835779 2.924244 2.449797 0.000000 10.767327 11.982309 2.530303 7.104309 9.700856 3.334831 1.546343 3.419130 3.474490 4.644484 0.000000 12.282945 11.540756 2.531230 7.065704 9.268939 3.347109 3.408201 1.546497 4.645921 3.485654 4.640681 0.000000 6.535820 6.297070 4.292392 1.395641 3.969394 2.899006 5.225655 5.223281 2.470676 2.473322 5.769924 5.806298 0.000000 6.699913 7.249787 3.750596 2.520839 5.014274 2.475781 4.325652 4.984029 1.399418 2.821867 4.770401 5.699218 1.433373 0.000000 7.809086 7.008324 3.745236 2.408236 4.677888 2.468814 4.978492 4.321234 2.810736 1.397399 5.679470 4.791215 1.429843 2.439630 0.000000 4.194096 4.423869 6.638847 1.337767 2.412946 5.261592 7.395837 7.635788 4.484012 4.881258 7.707711 8.253007 2.449042 3.104403 3.654744 0.000000 3.654747 2.974577 8.012072 2.391508 1.403910 6.621871 8.812262 8.944472 5.898990 6.097025 9.185409 9.440805 3.736448 4.514155 4.768546 1.491871 0.000000 3.650880 5.458070 6.740859 2.510978 3.750580 5.455231 7.279529 7.870634 4.453408 5.391833 7.320218 8.695112 3.080460 3.167060 4.393681 1.464114 2.525398 0.000000 2.409505 2.948270 9.132681 3.669771 2.483187 7.759179 9.820309 10.140875 6.897564 7.351730 10.066395 10.710466 4.933972 5.501418 6.061081 2.507922 1.384830 2.888419 0.000000 2.404146 5.436012 8.030144 3.730634 4.259682 6.779112 8.466134 9.194087 5.703314 6.761911 8.391734 10.048129 4.442087 4.454599 5.752403 2.470919 2.864375 1.372430 2.523890 0.000000 1.284445 4.363810 9.196163 4.242406 3.806549 7.882270 9.716671 10.311985 6.863038 7.697271 9.760243 11.044255 5.272137 5.523666 6.533686 2.910267 2.478469 2.497004 1.465487 1.486228 0.000000 5.408594 1.264710 9.460533 3.978008 1.396616 8.094616 10.440051 10.165826 7.654691 7.260765 11.058811 10.350648 5.307139 6.371387 5.886780 3.773088 2.525757 5.028904 3.090624 5.324288 4.551129 0.000000 6.931591 2.457090 9.610556 4.602210 2.448291 8.310569 10.701896 10.137537 8.099231 7.313506 11.475516 10.124881 5.760465 6.951595 6.010092 4.798426 3.816181 6.187020 4.585763 6.677912 6.032432 1.528339 0.000000 10.371016 11.060197 2.123804 6.364242 8.820384 2.692829 1.105471 3.360949 2.653900 4.074773 2.191430 3.977446 5.043618 3.980815 5.027140 7.082017 8.460216 6.956807 9.421275 8.096878 9.305665 10.102666 10.415003 0.000000 11.883592 12.338854 2.097405 7.544846 10.038624 3.353238 1.105587 2.546480 3.945437 4.528859 2.180691 3.117119 6.160951 5.336618 5.772288 8.402560 9.791497 8.352201 10.837181 9.551535 10.780634 11.301342 11.463980 1.766662 0.000000 11.280338 10.950639 2.121853 6.278142 8.630976 2.680931 3.364982 1.105193 4.070510 2.641134 3.997564 2.192051 5.017630 5.024114 3.962109 7.369813 8.642159 7.652721 9.853250 8.980318 10.065766 9.807747 9.756592 4.209387 3.569234 0.000000 12.262799 12.312063 2.097682 7.506295 9.971485 3.348256 2.552215 1.105711 4.528540 3.940359 3.134054 2.180127 6.147494 5.773436 5.325616 8.512445 9.868907 8.614950 11.019512 9.898848 11.092097 11.196339 11.210966 3.572159 2.302660 1.767057 0.000000 8.321069 9.335603 2.728768 4.659519 7.132534 2.201240 2.584036 4.204169 1.093362 3.452097 2.956993 5.048634 3.445665 2.144289 3.903272 5.177563 6.592790 4.915809 7.464553 6.032361 7.265823 8.470765 8.994344 2.067319 3.620971 4.633032 4.695463 0.000000 9.892561 9.003907 2.731890 4.553275 6.715347 2.203425 4.205700 2.587394 3.452916 1.092988 5.072556 2.942706 3.447472 3.914329 2.145055 5.781639 6.904798 6.375132 8.200070 7.741298 8.628483 7.824465 7.696283 4.624018 4.687907 2.081482 3.628715 4.377823 0.000000 11.391429 12.525482 2.806616 7.610393 10.218694 3.754387 2.197379 3.243745 4.185584 4.871495 1.104805 4.594175 6.272584 5.447489 5.995512 8.265194 9.744163 7.904341 10.656690 8.994213 10.371530 11.571567 11.935045 3.111196 2.535954 3.670090 2.697221 3.870159 5.107811 0.000000 9.769370 11.243631 2.820209 6.414722 9.000109 3.160821 2.201017 3.915708 2.974340 4.434986 1.103657 5.225040 5.152934 4.100587 5.259932 6.887814 8.376736 6.376356 9.182704 7.394967 8.794973 10.381055 10.912081 2.567135 3.106096 4.287055 3.841771 2.454470 5.036550 1.785115 0.000000 11.295658 12.758429 3.475901 7.947207 10.515514 4.297568 2.191693 4.333190 4.249755 5.663434 1.105498 5.406432 6.641897 5.515944 6.664143 8.466532 9.937861 7.980858 10.747425 8.964877 10.352805 11.875443 12.339928 2.520498 2.517927 5.013512 3.926633 3.511454 6.114739 1.789250 1.790890 0.000000 12.688590 12.070010 2.807758 7.604856 9.815713 3.771105 3.226989 2.197772 4.873921 4.200150 4.584275 1.104873 6.322824 6.019401 5.474275 8.745666 9.947146 9.131535 11.184158 10.457787 11.472926 10.901726 10.704471 3.642844 2.675345 3.111800 2.535992 5.072865 3.853268 4.672906 5.302007 5.160933 0.000000 11.726071 10.649990 2.822276 6.372544 8.423450 3.179670 3.903827 2.201528 4.438071 2.993503 5.223566 1.103696 5.209368 5.287375 4.136011 7.617935 8.708591 8.215582 10.016121 9.579559 10.467190 9.441052 9.137923 4.264151 3.825094 2.567488 3.106018 5.005796 2.429498 5.311046 5.641389 6.040627 1.785044 0.000000 13.179501 12.261047 3.476428 7.885543 10.013170 4.306329 4.324379 2.191685 5.664469 4.258155 5.411360 1.105532 6.671576 6.681850 5.534210 9.106069 10.257473 9.589779 11.552691 10.951030 11.929990 11.045771 10.721387 4.995117 3.910120 2.522140 2.516308 6.095980 3.501148 5.177035 6.047980 6.163744 1.789017 1.791061 0.000000 5.994188 7.072782 4.619668 2.803500 5.002459 3.455069 4.938705 5.945632 2.151038 3.914729 5.246709 6.660352 2.193626 1.094727 3.438259 2.932097 4.280607 2.685915 5.057991 3.802636 4.899506 6.342173 7.109571 4.425535 5.966972 6.053590 6.668140 2.441124 5.006781 6.032030 4.485027 5.834913 6.878274 6.267455 7.677045 0.000000 7.993854 6.597912 4.633228 2.586922 4.354718 3.461303 5.954330 4.961673 3.905425 2.165754 6.673621 5.275734 2.168447 3.427177 1.095012 3.862287 4.709227 4.829582 6.052290 6.125194 6.717212 5.420589 5.355084 6.054725 6.677612 4.449039 5.989138 4.997552 2.468240 6.899681 6.277836 7.686880 6.057933 4.515882 5.868626 4.339238 0.000000 4.545526 6.479951 5.945441 2.795549 4.610067 4.743927 6.404411 7.111302 3.710500 4.869455 6.319977 8.059134 2.847898 2.606516 4.097701 2.204825 3.512937 1.094448 3.980395 2.145347 3.493240 5.950887 6.991448 6.144415 7.496556 6.921925 7.774415 4.098791 5.877077 6.885589 5.342552 6.975466 8.480324 7.695685 8.959144 2.195570 4.715999 0.000000 2.672836 2.279880 10.118492 4.547943 2.773427 8.735541 10.837288 11.090328 7.911014 8.254084 11.130115 11.588560 5.872952 6.511827 6.923633 3.504818 2.158048 3.979421 1.091389 3.510712 2.204639 2.853051 4.375785 10.420552 11.836685 10.786290 11.998610 8.493124 9.055184 11.721348 10.260224 11.813725 12.068663 10.841672 12.409769 6.079504 6.804828 5.071285 0.000000 2.622144 6.438983 8.378402 4.661249 5.353115 7.220745 8.671224 9.587529 6.080817 7.361312 8.414472 10.550373 5.180863 4.972486 6.482186 3.479464 3.956903 2.162995 3.495145 1.095951 2.203073 6.396964 7.766520 8.312265 9.770165 9.401526 10.197456 6.255857 8.357524 9.011963 7.367871 8.899940 10.925575 10.176733 11.463285 4.247089 6.944142 2.507444 4.388394 0.000000 5.671129 3.261002 7.358970 2.027407 1.034820 5.997079 8.381610 8.057574 5.652957 5.149191 9.026198 8.298698 3.259921 4.444073 3.776168 2.389913 2.021156 3.848445 3.324332 4.651341 4.495490 2.114924 2.577809 8.111028 9.235636 7.712740 9.082892 6.544423 5.751770 9.509099 8.398134 9.881450 8.870357 7.432784 9.018325 4.630695 3.390557 4.515427 3.767137 5.728617 0.000000 7.428763 2.568686 10.694214 5.673280 3.367519 9.401700 11.783260 11.200586 9.183000 8.396196 12.569949 11.139815 6.853258 8.024174 7.102583 5.771660 4.651135 7.111482 5.200740 7.472788 6.666130 2.149938 1.099396 11.478772 12.533354 10.814509 12.279376 10.063155 8.747739 13.033918 12.004521 13.427243 11.711667 10.132747 11.710188 8.137573 6.422200 7.970806 4.775697 8.546134 3.646448 0.000000 7.373934 3.183276 9.139224 4.502425 2.746265 7.884368 10.197653 9.668348 7.697475 6.933200 11.085521 9.530332 5.509838 6.630510 5.711920 4.882804 4.102787 6.310792 5.009399 6.926878 6.408749 2.185517 1.105741 9.857674 10.902431 9.382017 10.758664 8.567964 7.308475 11.589565 10.596933 11.920260 10.037022 8.509406 10.148466 6.815167 5.124712 7.042064 4.919876 8.021828 2.610845 1.794912 0.000000 7.357921 3.178183 9.327939 4.541424 2.754330 8.058007 10.516768 9.727635 8.005595 6.933843 11.266337 9.737498 5.616666 6.928838 5.653416 4.901524 4.102878 6.301982 5.000964 6.903817 6.395124 2.185495 1.105760 10.342653 11.261112 9.247332 10.792585 8.973226 7.202766 11.630768 10.723654 12.190664 10.408557 8.765704 10.252166 7.231542 4.852089 7.012936 4.910377 7.978294 2.631158 1.794461 1.788528 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H21N3O2</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="5.135081"
                                 y3="-3.168664"
                                 z3="-0.057616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.663224"
                                 y3="1.740833"
                                 z3="0.317144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.723499"
                                 y3="0.03843"
                                 z3="0.047906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.94261"
                                 y3="0.430341"
                                 z3="-0.175282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.359869"
                                 y3="1.383797"
                                 z3="0.060395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.332567"
                                 y3="0.111073"
                                 z3="0.006564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.42659"
                                 y3="-1.02962"
                                 z3="0.792973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.574096"
                                 y3="1.025153"
                                 z3="-0.65396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.508273"
                                 y3="-0.887495"
                                 z3="0.630218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.655369"
                                 y3="1.203904"
                                 z3="-0.63703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.599804"
                                 y3="-2.33435"
                                 z3="-0.018725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.863433"
                                 y3="2.294545"
                                 z3="0.180655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.438774"
                                 y3="0.244079"
                                 z3="-0.105278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.111532"
                                 y3="-0.828119"
                                 z3="0.567288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.259911"
                                 y3="1.271578"
                                 z3="-0.66602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.888747"
                                 y3="-0.515365"
                                 z3="-0.16608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.287981"
                                 y3="-0.015124"
                                 z3="-0.03348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.703348"
                                 y3="-1.956557"
                                 z3="-0.345589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.362044"
                                 y3="-0.887776"
                                 z3="0.017738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.772287"
                                 y3="-2.817169"
                                 z3="-0.328863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.160046"
                                 y3="-2.33396"
                                 z3="-0.106358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.486659"
                                 y3="2.193872"
                                 z3="0.217428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.16488"
                                 y3="3.687356"
                                 z3="0.259653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.89402"
                                 y3="-1.233757"
                                 z3="1.739948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.420167"
                                 y3="-0.637976"
                                 z3="1.078878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.105936"
                                 y3="1.296038"
                                 z3="-1.617754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.527465"
                                 y3="0.524846"
                                 z3="-0.905708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.965406"
                                 y3="-1.718202"
                                 z3="1.174641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.225241"
                                 y3="2.017411"
                                 z3="-1.093182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.176034"
                                 y3="-2.149122"
                                 z3="-0.942977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.62241"
                                 y3="-2.757376"
                                 z3="-0.308221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.142375"
                                 y3="-3.090005"
                                 z3="0.578542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.376102"
                                 y3="2.036613"
                                 z3="1.124786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.930649"
                                 y3="2.826136"
                                 z3="0.436527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.514152"
                                 y3="2.986621"
                                 z3="-0.384852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.528985"
                                 y3="-1.585724"
                                 z3="1.101237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.759671"
                                 y3="2.120328"
                                 z3="-1.143967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.696728"
                                 y3="-2.327313"
                                 z3="-0.562553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.379332"
                                 y3="-0.515079"
                                 z3="0.149461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.654839"
                                 y3="-3.892484"
                                 z3="-0.504966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.418978"
                                 y3="1.809468"
                                 z3="-0.005794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.101996"
                                 y3="4.246274"
                                 z3="0.39417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.481771"
                                 y3="3.924295"
                                 z3="1.096245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.681819"
                                 y3="4.01753"
                                 z3="-0.678613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H21N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21N3O2/c1-4-21(5-2)15-8-6-14(7-9-15)20-17-11-10-16(23)12-18(17)19-13(3)22/h6-12,19H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,23,7,8,14,15,9,10,20,18,19,22,13,6,21,16,17,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:44O1O1NN2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s6;s7;s8;s4;s9s13;s10s13;s4;s5s16;s16;s17;s18;s1s19s20;s2s5;s22;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s18;s19;s20;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4680308 0.1019825 0.0853480</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= 16290 NPrTT= 83167 LenC2= 13049 LenP2D= 40334.</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= 272 RedAO= T EigKep= 3.99D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44.</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">-1011.41095845127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43511426908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024155817811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.08023877496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.354875494119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.26599430264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.814244472323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.26610727639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112973752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.46083990341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.805267372981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.56701439825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.106174494843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.87414381729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.692870580958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.01588905319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.141745235891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.79756463625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.781675583063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.73296023687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.064604399377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.64305270073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.089907536140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.87820780858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235155107848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.88883385622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010626047646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.88982954192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000995685695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89021868954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389147618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89024704264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028353102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89025370557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006662933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89025540501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001699436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89025574270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89025579792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89025580582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89025580609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89025580611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89025580648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000368</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">-1011.89025581</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.006890399715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.878474744901e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.098262483561e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244306 IEndB=      244306 NGot=   402653184 MDV=   402499775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499775 LenY=   402425350</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652468 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.76D+03 6.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.88D+03 5.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 8.66D+00 1.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 5.47D-03 5.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.09D-06 7.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.30D-10 7.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.66D-14 1.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 628 with 135 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 324.81 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">588.012 -66.941 264.294 -3.094 -8.591 122.131</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1729.117 -468.080 648.843 -18.233 -32.087 205.787</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">PT6080S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T01:41:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.73587 -18.72863 -14.05040 -14.03230 -14.01910 -10.00510 -9.97378 -9.96583 -9.96545 -9.96057 -9.96020 -9.96019 -9.95132 -9.92606 -9.92350 -9.92339 -9.92291 -9.92199 -9.91471 -9.91200 -9.91155 -9.90077 -9.89278 -0.94883 -0.91444 -0.89551 -0.88276 -0.84850 -0.78566 -0.75497 -0.72701 -0.71119 -0.69939 -0.69532 -0.67060 -0.66136 -0.62878 -0.60591 -0.58854 -0.58122 -0.56476 -0.54740 -0.52741 -0.51348 -0.49943 -0.48178 -0.46792 -0.45879 -0.43403 -0.42819 -0.42526 -0.41751 -0.41324 -0.40556 -0.40155 -0.39774 -0.39569 -0.38741 -0.38508 -0.37601 -0.37216 -0.36457 -0.35857 -0.35437 -0.35346 -0.35254 -0.34193 -0.33525 -0.33345 -0.33100 -0.32947 -0.32313 -0.32049 -0.31012 -0.28922 -0.26981 -0.24688 -0.23596 -0.23157 -0.20113 -0.20048 -0.18097 -0.17842</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.12955 -0.05570 -0.04862 -0.04009 -0.00503 0.00877 0.05150 0.06052 0.06582 0.07473 0.07629 0.08508 0.09078 0.09721 0.10264 0.10445 0.10786 0.10854 0.11324 0.12491 0.13393 0.13837 0.14037 0.14522 0.15023 0.15407 0.15724 0.16271 0.16477 0.16840 0.17136 0.17470 0.17853 0.18042 0.18265 0.18737 0.19387 0.20054 0.21230 0.21697 0.22446 0.22857 0.23027 0.23616 0.25216 0.25719 0.25760 0.26214 0.26624 0.27196 0.27599 0.28258 0.28424 0.29715 0.29857 0.30070 0.30541 0.30765 0.31612 0.31872 0.32474 0.33136 0.33815 0.34817 0.35130 0.35433 0.36065 0.36743 0.37005 0.37374 0.37750 0.38317 0.38598 0.39154 0.39303 0.39935 0.40636 0.41365 0.41976 0.42169 0.42333 0.43012 0.43613 0.44460 0.45098 0.46116 0.46181 0.46929 0.48527 0.49827 0.50855 0.51491 0.52333 0.52447 0.53178 0.54754 0.55707 0.56688 0.58659 0.59885 0.60009 0.61190 0.62568 0.64151 0.65848 0.66144 0.67753 0.69098 0.70349 0.70983 0.71629 0.73947 0.76268 0.77015 0.78200 0.79154 0.80436 0.81558 0.84244 0.85672 0.85866 0.87199 0.88972 0.89548 0.91276 0.92767 0.93322 0.94630 0.96316 0.96394 0.97318 0.98174 0.99269 1.00430 1.01532 1.04351 1.05338 1.05593 1.06669 1.06887 1.07787 1.07970 1.09713 1.10169 1.10333 1.11230 1.13018 1.13511 1.14753 1.17174 1.19658 1.20741 1.21028 1.24111 1.25806 1.29532 1.34897 1.36679 1.40969 1.42821 1.46662 1.48309 1.51276 1.57418 1.66032 1.72859 22.27620 22.32559 22.41656 22.49044 22.50648 22.55096 22.55559 22.55765 22.56858 22.59494 22.61117 22.61501 22.61960 22.65000 22.69108 22.71595 22.75409 22.76857 31.50302 31.53192 31.57630 41.54423 41.57948</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.239817 -0.245552 -0.148611 -0.127347 -0.413506 0.458394 -0.398195 -0.400899 -0.364549 -0.341891 -0.657553 -0.656329 0.219480 -0.362059 -0.410277 0.018086 0.340129 -0.233348 -0.465886 -0.344687 0.173769 0.199757 -0.793514 0.227627 0.227693 0.229785 0.228117 0.233323 0.234656 0.220434 0.241798 0.221952 0.220468 0.239045 0.221830 0.264980 0.249756 0.261666 0.329112 0.253462 0.350840 0.263866 0.237189 0.236809</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N N N 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="23">-0.239817 -0.245552 -0.148611 -0.127347 -0.062667 0.458394 0.057125 0.057003 -0.131227 -0.107236 0.026631 0.025014 0.219480 -0.097080 -0.160521 0.018086 0.340129 0.028318 -0.136774 -0.091225 0.173769 0.199757 -0.055649</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">-5.94280702e+00 1.31394471e+00 -7.74716669e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.88012156e+02 -6.69405734e+01 2.64293791e+02 -3.09397704e+00 -8.59119356e+00 1.22130667e+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">-51.5714 -3.9314 -2.4745 -0.0005 0.0007 0.0008 1.4319 22.6668 28.5119</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">1.0470 3.8988 4.9640 5.3680 3.2517 5.0098 4.0478 3.5015 3.5703 4.0974 4.1217 4.0219 4.7574 1.6722 2.2051 1.4068 3.4133 2.5293 3.7864 3.4410 3.8932 4.4736 4.9313 4.4966 3.2897 3.7469 3.3221 5.0020 3.3842 3.6309 3.7647 3.1767 2.6685 2.9498 4.5081 6.5619 5.5734 3.5131 4.5315 4.3727 5.4498 4.6563 4.0532 1.1334 1.2565 1.3451 1.7944 1.6840 1.1270 6.3018 2.2964 2.6735 1.4782 2.1614 4.7508 1.3382 1.3427 1.2739 2.8459 1.7191 2.9394 1.6800 2.1818 1.8237 1.6852 1.7640 1.5566 1.9052 1.7183 1.9435 2.0408 1.4792 1.7537 2.6287 1.3756 1.2030 2.7362 1.7311 1.3669 1.9902 1.3409 3.1600 1.2532 2.9659 1.2169 1.2648 2.0295 1.1440 3.5763 1.0471 1.0621 1.0450 1.6259 1.9996 1.0518 1.1150 2.2373 1.6912 1.7603 5.7214 6.8563 6.4662 5.6170 6.6501 7.5346 1.0356 1.0357 1.0379 1.0603 1.0610 1.1029 1.1022 1.0981 1.0998 1.0998 1.1013 1.1010 1.0985 1.0863 1.0874 1.0877 1.0979 1.0951 1.0959 1.0930 1.0762</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
