<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129786</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.3813" y3="1.3560" z3="1.7226"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4599"
                        y3="-1.3352"
                        z3="-3.0469"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.2803"
                        y3="-0.2851"
                        z3="1.0505"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.8263"
                        y3="0.1654"
                        z3="-0.1400"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.2633"
                        y3="0.1461"
                        z3="0.5614"/>
                  <atom elementType="N"
                        id="a6"
                        x3="6.3074"
                        y3="1.4233"
                        z3="-1.3350"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.9038"
                        y3="0.5836"
                        z3="-1.8989"/>
                  <atom elementType="N"
                        id="a8"
                        x3="6.5235"
                        y3="-0.9188"
                        z3="-1.3167"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.0533"
                        y3="2.2683"
                        z3="1.3004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4065"
                        y3="0.5549"
                        z3="-0.1494"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2999"
                        y3="-1.3443"
                        z3="1.0422"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.7939"
                        y3="1.1947"
                        z3="-0.2245"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.7071"
                        y3="-0.7468"
                        z3="0.9940"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9398"
                        y3="-0.8633"
                        z3="1.1343"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.0171"
                        y3="0.3113"
                        z3="1.1988"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.9123"
                        y3="0.1702"
                        z3="-0.9462"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.9060"
                        y3="-1.1197"
                        z3="0.4352"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.1085"
                        y3="1.2878"
                        z3="0.3534"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.5438"
                        y3="-1.5414"
                        z3="-0.7316"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.8812"
                        y3="1.4535"
                        z3="-0.7974"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.9190"
                        y3="-1.9851"
                        z3="1.5490"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.5855"
                        y3="-0.7503"
                        z3="-1.9709"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.1457"
                        y3="-2.8122"
                        z3="-0.7898"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.5936"
                        y3="2.6537"
                        z3="-0.9542"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.5255"
                        y3="-3.2406"
                        z3="1.4914"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.1364"
                        y3="-3.6568"
                        z3="0.3176"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.5592"
                        y3="3.6358"
                        z3="0.0232"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.7763"
                        y3="3.3952"
                        z3="1.1275"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.6886"
                        y3="1.3787"
                        z3="-0.1970"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.2429"
                        y3="-0.0522"
                        z3="-1.0513"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.1554"
                        y3="-2.0140"
                        z3="0.1837"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.2143"
                        y3="-1.9524"
                        z3="1.9509"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.9285"
                        y3="1.9175"
                        z3="0.5897"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.8415"
                        y3="1.7473"
                        z3="-1.1705"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.4377"
                        y3="-1.5619"
                        z3="0.9363"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.9176"
                        y3="-0.1963"
                        z3="1.9194"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.7325"
                        y3="-1.5069"
                        z3="0.2728"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.8367"
                        y3="-1.4399"
                        z3="2.0591"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.4724"
                        y3="-1.6787"
                        z3="2.4928"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.1032"
                        y3="1.5465"
                        z3="-1.9521"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.9229"
                        y3="2.2672"
                        z3="-0.9255"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.2274"
                        y3="0.9934"
                        z3="-2.7724"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.6379"
                        y3="-3.1565"
                        z3="-1.6969"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.3119"
                        y3="-0.6626"
                        z3="-1.9211"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.1857"
                        y3="2.8313"
                        z3="-1.8499"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.5223"
                        y3="-3.8864"
                        z3="2.3643"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.6097"
                        y3="-4.6324"
                        z3="0.2634"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.1151"
                        y3="4.5590"
                        z3="-0.0865"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.6954"
                        y3="4.1241"
                        z3="1.9266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 7 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.24899999999974</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/C19H21N7O2/c20-19(21)25-10-8-24(9-11-25)12-16(27)26-15-6-2-1-4-13(15)18(28)23-14-5-3-7-22-17(14)26/h1-7,20,23H,8-12,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,27,23,24,21,28,10,11,12,13,14,19,20,17,15,18,22,16,8,6,9,7,3,4,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,27.1,28.1/rA:49O1O1NNNNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s1s5s14;s4s6s8;s5;s5s9;s17;s7s18;s17;s2s7s19;s19;s20;s21;s23s25;s24;s9s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s6;s6;s7;s23;s8;s24;s25;s26;s27;s28;/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-20683.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=000129786.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129786</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 17 17 18 19 19 20 21 21 23 23 24 24 25 25 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">15 22 10 11 14 12 13 16 15 17 18 16 40 41 20 22 42 16 44 18 28 12 29 30 13 31 32 33 34 35 36 15 37 38 19 21 20 22 23 24 25 39 26 43 27 45 26 46 47 28 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.2347 1.2311 1.4701 1.4702 1.4623 1.4603 1.4602 1.3525 1.4095 1.4252 1.4357 1.3702 1.0145 1.0138 1.4038 1.3732 1.0177 1.3026 1.0259 1.3643 1.35 1.5297 1.0938 1.0994 1.5296 1.0984 1.0967 1.097 1.0966 1.0961 1.0971 1.5164 1.0952 1.0947 1.395 1.4105 1.396 1.4709 1.4073 1.4045 1.3955 1.0882 1.3928 1.0879 1.386 1.0883 1.3872 1.0858 1.0857 1.3749 1.0832 1.0846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 10 11 12 12 13 15 15 17 16 16 40 20 20 22 16 18 3 3 3 12 12 29 3 3 3 13 13 31 4 4 4 10 10 33 4 4 4 11 11 35 3 3 3 15 15 37 1 1 5 4 4 6 5 5 19 5 5 9 17 17 22 7 7 18 17 17 25 2 2 7 19 19 26 20 20 27 21 21 26 23 23 25 24 24 28 9 9 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 14 14 13 16 16 17 18 18 40 41 41 22 42 42 44 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 5 14 14 6 8 8 19 21 21 9 20 20 22 23 23 18 24 24 25 39 39 7 19 19 26 43 43 27 45 45 26 46 46 25 47 47 28 48 48 27 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">110.3345 110.5726 110.5607 115.3121 122.0504 122.0498 122.8783 119.5273 115.3396 120.6521 122.5006 116.2393 129.7434 115.4101 114.8251 108.6251 119.298 110.9109 114.1754 109.9535 106.1501 109.005 106.4115 110.9022 110.6368 109.9163 109.5473 108.331 107.4136 110.0948 109.5555 111.9886 110.5134 107.0072 107.6326 110.0965 111.6691 109.0211 108.9283 110.2391 106.8361 105.9401 111.1502 110.0611 111.6677 108.2178 109.7057 125.1918 118.023 116.6098 113.8221 122.91 123.2679 123.2791 118.6288 118.0846 116.5612 122.6621 120.6175 123.7181 120.2049 116.0207 125.6057 115.7082 118.3084 121.5594 120.5529 117.872 122.0701 118.5537 119.0016 120.7872 120.9129 118.2975 120.9439 120.4843 118.5718 119.7529 120.0411 120.2054 119.591 120.1537 120.2543 117.1641 121.3158 121.5146 123.6352 115.2561 121.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 13 16 16 16 12 12 12 16 16 16 12 12 13 13 17 17 18 18 15 15 18 18 15 15 17 17 40 40 41 41 22 22 42 42 20 20 42 42 44 44 28 28 18 18 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 37 37 38 38 5 5 21 21 5 5 19 19 5 5 9 9 17 17 23 23 17 17 22 22 7 7 18 18 17 17 39 39 19 19 43 43 20 20 45 45 21 21 46 46 24 24 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 22 22 22 22 16 16 18 18 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">12 29 30 12 29 30 13 31 32 13 31 32 15 37 38 15 37 38 10 33 34 10 33 34 11 35 36 11 35 36 6 8 6 8 1 14 1 14 19 21 19 21 9 20 9 20 4 8 4 8 18 24 18 24 2 19 2 19 4 6 5 20 27 49 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 1 5 1 5 1 5 22 23 22 23 25 39 25 39 7 24 7 24 2 7 2 7 26 43 26 43 27 45 27 45 26 46 26 46 25 47 25 47 28 48 28 48 23 47 23 47 9 49 9 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-58.9354 -178.7972 61.7011 178.4388 58.577 -60.9246 58.9453 -62.8269 178.7107 -178.422 59.8059 -58.6566 -59.9935 61.4877 -176.765 177.5128 -61.0059 60.7413 -52.1989 69.5323 -171.1204 136.4263 -101.8425 17.5048 52.2138 173.3487 -68.8354 -136.4113 -15.2765 102.5395 29.9978 -149.9988 -140.7982 39.2052 -154.934 29.9947 7.2032 -167.8681 -137.7915 43.2257 59.3848 -119.598 -32.7869 142.6469 130.6524 -53.9138 -179.095 0.9016 10.184 -169.8195 23.6627 -163.5485 -158.1312 14.6575 -168.7747 18.3565 13.0107 -159.8581 -179.9933 0.0104 176.8297 1.2964 -1.426 179.126 54.3013 -66.8586 176.2274 178.8469 57.6869 -59.227 -66.8955 171.9446 55.0306 -54.3243 -177.0851 65.9927 68.0834 -54.6774 -171.5995 -175.0328 62.2064 -54.7157 -30.003 145.4349 -151.1507 24.2872 88.0032 -96.5588 2.1333 179.2924 -178.8786 -1.7196 -179.7113 1.7615 1.2526 -177.2747 -2.448 -175.067 172.8056 0.1866 140.3659 -46.5126 -36.902 136.2194 1.1605 -179.4118 178.5311 -2.0411 -174.9705 5.0075 -1.6274 178.3506 -0.1795 -179.9077 178.3858 -1.3424 -0.0552 179.5873 -179.4977 0.1448 1.5296 -179.3105 -178.4487 0.7112 -0.4284 179.9295 179.2994 -0.3428 0.008 179.4249 -179.1501 0.2668</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">283</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22155 NPrTT= 114177 LenC2= 18285 LenP2D= 56076.</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= 322 RedAO= T EigKep= 5.19D-04 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 283</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00151 0.00212 0.00612 0.00699 0.00956 0.01020 0.01146 0.01480 0.01511 0.01732 0.01743 0.01836 0.01860 0.01924 0.01957 0.02022 0.02046 0.02064 0.02073 0.02091 0.02149 0.02171 0.02194 0.02202 0.02211 0.02235 0.02315 0.02326 0.02340 0.02375 0.02403 0.02892 0.02931 0.03481 0.03767 0.04140 0.04277 0.04438 0.04639 0.04852 0.04957 0.05533 0.05784 0.06196 0.06245 0.06589 0.07983 0.08792 0.08943 0.08999 0.09210 0.09253 0.09947 0.10229 0.12588 0.13469 0.15060 0.15321 0.15811 0.15944 0.15958 0.15986 0.15999 0.16000 0.16002 0.16005 0.16032 0.16168 0.16561 0.18187 0.19273 0.19628 0.21493 0.21926 0.22001 0.22377 0.22544 0.23212 0.23463 0.23708 0.24167 0.24554 0.24818 0.24934 0.25177 0.25505 0.27339 0.28241 0.29252 0.29558 0.32396 0.32655 0.33219 0.33632 0.33816 0.33940 0.34033 0.34056 0.34118 0.34128 0.34226 0.34327 0.34372 0.34455 0.35004 0.35030 0.35050 0.35220 0.35303 0.35325 0.35467 0.35604 0.36696 0.37290 0.37984 0.39074 0.40754 0.41049 0.41881 0.42498 0.43321 0.43556 0.43726 0.44311 0.44715 0.44920 0.45306 0.45536 0.45723 0.46586 0.46998 0.47596 0.48400 0.49075 0.51412 0.52296 0.53865 0.57092 0.68601 0.88593 0.89219</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.64495342D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00104517 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000104 0.00000102</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000070 0.000009 0.005000 0.001045</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">-8.625790e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 17 17 18 19 19 20 21 21 23 23 24 24 25 25 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">15 22 10 11 14 12 13 16 15 17 18 16 40 41 20 22 42 16 44 18 28 12 29 30 13 31 32 33 34 35 36 15 37 38 19 21 20 22 23 24 25 39 26 43 27 45 26 46 47 28 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.2565 1.2694 1.4846 1.4899 1.4652 1.4814 1.4777 1.404 1.4209 1.443 1.4421 1.4108 1.016 1.0181 1.4166 1.4078 1.0266 1.3235 1.0369 1.3522 1.3614 1.546 1.1026 1.121 1.5415 1.1175 1.1069 1.1067 1.1017 1.1007 1.1074 1.542 1.1234 1.1066 1.4228 1.4143 1.4239 1.5006 1.4194 1.4191 1.4104 1.0948 1.4086 1.0945 1.4087 1.0962 1.4163 1.0952 1.0948 1.4148 1.0941 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 10 11 12 12 13 15 15 17 16 16 40 20 20 22 16 18 3 3 3 12 12 29 3 3 3 13 13 31 4 4 4 10 10 33 4 4 4 11 11 35 3 3 3 15 15 37 1 1 5 4 4 6 5 5 19 5 5 9 17 17 22 7 7 18 17 17 25 2 2 7 19 19 26 20 20 27 21 21 26 23 23 25 24 24 28 9 9 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 14 14 13 16 16 17 18 18 40 41 41 22 42 42 44 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 5 14 14 6 8 8 19 21 21 9 20 20 22 23 23 18 24 24 25 39 39 7 19 19 26 43 43 27 45 45 26 46 46 25 47 47 28 48 48 27 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">111.2417 113.6811 111.7578 112.2225 122.8641 118.512 125.149 118.8561 115.807 118.7696 120.8351 118.0426 131.1471 116.5914 111.5552 112.7577 118.2523 110.2007 108.4465 111.2842 108.9494 109.0508 108.8658 109.9095 112.1179 108.5977 108.6178 109.2828 108.2669 111.2458 108.7672 110.2116 108.5205 109.039 109.0109 111.1824 108.1436 108.1455 109.9582 108.9425 110.4525 113.5365 113.1834 108.0442 107.8324 108.1839 105.6678 120.6449 124.6323 114.6818 113.975 120.1535 125.8662 119.6126 120.2082 120.1758 118.3005 118.1908 123.5071 124.1742 119.0488 116.7554 122.3733 120.073 117.5063 120.1469 118.857 120.9933 118.328 121.5539 119.9921 120.6781 118.0024 121.3161 119.187 120.0281 120.784 120.0207 119.7774 120.2018 119.8766 119.9704 120.1518 118.8468 120.8347 120.3123 122.6112 116.0908 121.2966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 13 16 16 16 12 12 12 16 16 16 12 12 13 13 17 17 18 18 15 15 18 18 15 15 17 17 40 40 41 41 22 22 42 42 20 20 42 42 44 44 28 28 18 18 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 37 37 38 38 5 5 21 21 5 5 19 19 5 5 9 9 17 17 23 23 17 17 22 22 7 7 18 18 17 17 39 39 19 19 43 43 20 20 45 45 21 21 46 46 24 24 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 22 22 22 22 16 16 18 18 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">12 29 30 12 29 30 13 31 32 13 31 32 15 37 38 15 37 38 10 33 34 10 33 34 11 35 36 11 35 36 6 8 6 8 1 14 1 14 19 21 19 21 9 20 9 20 4 8 4 8 18 24 18 24 2 19 2 19 4 6 5 20 27 49 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 1 5 1 5 1 5 22 23 22 23 25 39 25 39 7 24 7 24 2 7 2 7 26 43 26 43 27 45 27 45 26 46 26 46 25 47 25 47 28 48 28 48 23 47 23 47 9 49 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-57.5593 -176.735 63.545 175.2297 56.054 -63.6659 58.0659 -62.8458 177.5674 -173.6823 65.4059 -54.1808 -67.0325 56.3276 172.9747 166.0255 -70.6143 46.0327 -54.3116 65.164 -175.3829 97.0703 -143.454 -24.001 54.9477 175.7588 -64.6142 -97.8043 23.0068 142.6338 38.9842 -141.8037 -171.3199 7.8921 175.3645 -2.4118 0.5669 -177.2094 -107.5427 73.1194 67.3965 -111.9414 -71.5888 107.9648 113.135 -67.3113 -169.9909 10.8499 27.7606 -151.3986 38.5233 -144.0425 -152.0512 25.383 172.0366 -3.9459 2.1992 -173.7834 -167.8111 11.3004 176.4852 -3.043 0.5279 -179.0522 55.0577 -64.5648 176.8136 173.9266 54.3041 -64.3175 -67.3715 173.0061 54.3845 -56.1236 -175.8612 62.9624 66.8719 -52.8657 -174.0421 -175.2059 65.0565 -56.12 -2.6479 175.0269 -128.8892 48.7856 117.2656 -65.0596 -0.373 177.8752 178.9652 -2.7866 -178.5075 2.0946 2.1583 -177.2396 1.3009 -176.1958 -179.1705 3.3329 150.1887 -33.9614 -28.0962 147.7536 1.6268 -177.7098 -179.9963 0.6671 -178.6451 1.7102 -1.0882 179.2671 -0.332 179.7884 179.0529 -0.8267 0.1733 179.7873 179.4877 -0.8982 -1.1801 179.7249 178.4618 -0.6333 -0.834 179.5526 179.0451 -0.5682 1.5516 -178.8897 -179.3485</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.3813" y3="1.3560" z3="1.7226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.4599"
                                 y3="-1.3352"
                                 z3="-3.0469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.2803"
                                 y3="-0.2851"
                                 z3="1.0505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.8263"
                                 y3="0.1654"
                                 z3="-0.1400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.2633"
                                 y3="0.1461"
                                 z3="0.5614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.3074"
                                 y3="1.4233"
                                 z3="-1.3350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.9038"
                                 y3="0.5836"
                                 z3="-1.8989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.5235"
                                 y3="-0.9188"
                                 z3="-1.3167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.0533"
                                 y3="2.2683"
                                 z3="1.3004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.4065"
                                 y3="0.5549"
                                 z3="-0.1494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.2999"
                                 y3="-1.3443"
                                 z3="1.0422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.7939"
                                 y3="1.1947"
                                 z3="-0.2245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.7071"
                                 y3="-0.7468"
                                 z3="0.9940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9398"
                                 y3="-0.8633"
                                 z3="1.1343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.0171"
                                 y3="0.3113"
                                 z3="1.1988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.9123"
                                 y3="0.1702"
                                 z3="-0.9462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.9060"
                                 y3="-1.1197"
                                 z3="0.4352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.1085"
                                 y3="1.2878"
                                 z3="0.3534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.5438"
                                 y3="-1.5414"
                                 z3="-0.7316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.8812"
                                 y3="1.4535"
                                 z3="-0.7974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.9190"
                                 y3="-1.9851"
                                 z3="1.5490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.5855"
                                 y3="-0.7503"
                                 z3="-1.9709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.1457"
                                 y3="-2.8122"
                                 z3="-0.7898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.5936"
                                 y3="2.6537"
                                 z3="-0.9542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.5255"
                                 y3="-3.2406"
                                 z3="1.4914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.1364"
                                 y3="-3.6568"
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.5592"
                                 y3="3.6358"
                                 z3="0.0232">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.7763"
                                 y3="3.3952"
                                 z3="1.1275">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.6886"
                                 y3="1.3787"
                                 z3="-0.1970">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.2429"
                                 y3="-0.0522"
                                 z3="-1.0513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.1554"
                                 y3="-2.0140"
                                 z3="0.1837">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.2143"
                                 y3="-1.9524"
                                 z3="1.9509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.9285"
                                 y3="1.9175"
                                 z3="0.5897">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a34"
                                 x3="3.8415"
                                 y3="1.7473"
                                 z3="-1.1705">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.4377"
                                 y3="-1.5619"
                                 z3="0.9363">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.9176"
                                 y3="-0.1963"
                                 z3="1.9194">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a37"
                                 x3="0.7325"
                                 y3="-1.5069"
                                 z3="0.2728">
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                                 y3="-1.4399"
                                 z3="2.0591">
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                                 x3="-1.4724"
                                 y3="-1.6787"
                                 z3="2.4928">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 y3="1.5465"
                                 z3="-1.9521">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                                 y3="2.2672"
                                 z3="-0.9255">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.2274"
                                 y3="0.9934"
                                 z3="-2.7724">
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                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.6379"
                                 y3="-3.1565"
                                 z3="-1.6969">
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                           <atom elementType="H"
                                 id="a44"
                                 x3="7.3119"
                                 y3="-0.6626"
                                 z3="-1.9211">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.1857"
                                 y3="2.8313"
                                 z3="-1.8499">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.5223"
                                 y3="-3.8864"
                                 z3="2.3643">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.6097"
                                 y3="-4.6324"
                                 z3="0.2634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.1151"
                                 y3="4.5590"
                                 z3="-0.0865">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.6954"
                                 y3="4.1241"
                                 z3="1.9266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 7 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.24899999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N7O2/c20-19(21)25-10-8-24(9-11-25)12-16(27)26-15-6-2-1-4-13(15)18(28)23-14-5-3-7-22-17(14)26/h1-7,20,23H,8-12,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,27,23,24,21,28,10,11,12,13,14,19,20,17,15,18,22,16,8,6,9,7,3,4,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,27.1,28.1/rA:49O1O1NNNNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s1s5s14;s4s6s8;s5;s5s9;s17;s7s18;s17;s2s7s19;s19;s20;s21;s23s25;s24;s9s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s6;s6;s7;s23;s8;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2677264 0.1013813 0.0896368</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="322">1.13251 0.85911 0.97857 0.85293 1.26967 1.11973 0.99588 0.37081 0.24945 0.31472 1.13246 0.85922 0.97056 0.85651 1.02028 1.25257 1.12839 0.35818 0.38768 0.25411 1.15939 0.83079 0.83486 0.75870 0.89753 1.00887 1.11418 0.06091 0.14054 0.23781 1.15898 0.83133 0.81042 0.63124 1.02217 1.06847 1.05895 0.16215 0.18234 0.17776 1.15912 0.83097 0.81217 0.76524 0.99187 0.95351 1.16828 0.14222 0.03419 0.40254 1.15905 0.83137 0.81989 0.70898 1.08039 0.96203 1.12643 0.38008 0.19014 0.41403 1.15910 0.83107 0.82391 0.74842 1.15443 0.99917 0.99295 0.44292 0.10347 0.16946 1.15973 0.83048 0.87999 0.75895 0.94819 1.05799 0.94395 0.15837 0.35947 0.27323 1.15975 0.83025 0.89222 0.74299 0.94852 0.91624 1.06435 0.23038 -0.06072 0.23341 1.17425 0.81412 0.72993 0.63522 0.91235 0.91183 0.84254 0.09507 0.13031 0.10844 1.17428 0.81415 0.73327 0.61254 0.84812 0.85604 0.95438 0.03604 0.12130 0.22684 1.17426 0.81419 0.73054 0.63945 0.83464 0.86176 0.96579 0.07659 0.14551 0.20858 1.17425 0.81419 0.73195 0.63121 0.92085 0.89568 0.84481 0.11816 0.13642 0.11461 1.17423 0.81404 0.73337 0.64341 0.81963 0.90359 0.96109 0.05289 0.12235 0.24425 1.17448 0.81390 0.78724 0.29512 0.84313 0.90012 0.75985 0.10504 0.07572 0.14459 1.17438 0.81443 0.78812 0.11676 0.85755 0.87304 0.83474 0.10967 0.12350 0.14934 1.17430 0.81384 0.75893 0.34357 0.83599 0.82602 0.93843 0.13265 -0.03749 -0.12498 1.17426 0.81397 0.76191 0.30048 0.84633 0.84299 0.90005 0.17124 0.02742 0.12493 1.17425 0.81377 0.75469 0.43952 0.84920 0.91228 0.89155 0.13229 -0.01115 -0.06249 1.17428 0.81397 0.76385 0.27917 0.88561 0.88301 0.85107 0.06701 -0.04561 -0.02568 1.17434 0.81399 0.75435 0.51919 0.81644 0.90525 0.91496 0.21347 0.06110 0.16667 1.17439 0.81391 0.79092 0.22288 0.76091 0.86306 0.92201 0.17768 0.14171 0.12135 1.17437 0.81395 0.75596 0.55902 0.79887 0.88165 0.94160 0.21674 0.06676 0.14986 1.17432 0.81408 0.75244 0.52246 0.82914 0.89688 0.91878 0.20335 0.05817 0.16542 1.17438 0.81407 0.75760 0.52242 0.79120 0.90439 0.93061 0.15879 0.08702 0.09835 1.17436 0.81410 0.75578 0.52316 0.80553 0.92016 0.90818 0.19706 0.15926 -0.02008 1.17434 0.81408 0.75723 0.49737 0.83659 0.91717 0.89538 0.16753 0.12215 -0.02261 1.17434 0.81414 0.76811 0.48704 0.81509 0.87908 0.92689 0.18086 0.16449 0.17737 0.51883 0.23909 0.51776 0.29072 0.51819 0.27694 0.51925 0.27200 0.51839 0.25277 0.51669 0.26276 0.51031 0.23655 0.51830 0.26944 0.51786 0.24791 0.51583 0.24028 0.51796 0.21512 0.49666 0.18970 0.49813 0.17974 0.49241 0.17663 0.51432 0.21015 0.51671 0.28646 0.51761 0.24023 0.51902 0.23662 0.51898 0.23500 0.51716 0.23915 0.52045 0.22125</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2832 3.0095 -0.3719</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2480</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.9416 -144.4902 -169.8833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.7235 -0.4354 -25.0832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4967 9.9482 -15.4449 14.7235 -0.4354 -25.0832</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-75.8435 25.2770 26.6990 -89.9304 183.5410 -58.6479 -5.4237 13.7076 15.4845 -13.4099</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10874.8503 -3124.2362 -1791.6433 873.5627 -212.6951 65.0580 -14.5136 -64.5814 -132.8239 -2137.1848 -2001.2025 -840.2342 -313.4354 -8.7225 -39.9870</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.221782"
                                 y3="1.98295"
                                 z3="0.889379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.367935"
                                 y3="-0.953099"
                                 z3="-3.161781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.348702"
                                 y3="0.074476"
                                 z3="0.819277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.147712"
                                 y3="0.268093"
                                 z3="0.106355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.423761"
                                 y3="0.350451"
                                 z3="0.676634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.460868"
                                 y3="0.456282"
                                 z3="-1.845929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.779722"
                                 y3="0.851323"
                                 z3="-1.796682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.174166"
                                 y3="-1.689931"
                                 z3="-0.731692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.754467"
                                 y3="2.033973"
                                 z3="1.749998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.760427"
                                 y3="0.793433"
                                 z3="-0.412612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.291464"
                                 y3="-1.034459"
                                 z3="1.137711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.196104"
                                 y3="1.344617"
                                 z3="-0.254431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.718738"
                                 y3="-0.477501"
                                 z3="1.307867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.957687"
                                 y3="-0.385248"
                                 z3="0.795271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.070837"
                                 y3="0.763468"
                                 z3="0.811171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.947888"
                                 y3="-0.390474"
                                 z3="-0.840871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.861496"
                                 y3="-1.010995"
                                 z3="0.483955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.45594"
                                 y3="1.355928"
                                 z3="0.618824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.356423"
                                 y3="-1.417218"
                                 z3="-0.786639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.099659"
                                 y3="1.58809"
                                 z3="-0.629845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.81214"
                                 y3="-1.93277"
                                 z3="1.555528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.46938"
                                 y3="-0.509959"
                                 z3="-1.976595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.741089"
                                 y3="-2.770285"
                                 z3="-0.975952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.054212"
                                 y3="2.636457"
                                 z3="-0.690211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.210681"
                                 y3="-3.271122"
                                 z3="1.35753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.668286"
                                 y3="-3.693382"
                                 z3="0.085499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.337092"
                                 y3="3.375859"
                                 z3="0.474933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.677081"
                                 y3="3.032507"
                                 z3="1.678314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.068545"
                                 y3="1.637041"
                                 z3="-0.571961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.723544"
                                 y3="0.120228"
                                 z3="-1.308233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.306411"
                                 y3="-1.816293"
                                 z3="0.339415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.969709"
                                 y3="-1.510651"
                                 z3="2.083737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.194601"
                                 y3="2.103292"
                                 z3="0.551296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.503149"
                                 y3="1.823655"
                                 z3="-1.197872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.427652"
                                 y3="-1.303789"
                                 z3="1.469758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.732681"
                                 y3="0.21862"
                                 z3="2.168958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.724609"
                                 y3="-1.043534"
                                 z3="-0.084645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.788534"
                                 y3="-1.012654"
                                 z3="1.690977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.470402"
                                 y3="-1.585476"
                                 z3="2.535925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.918671"
                                 y3="0.038246"
                                 z3="-2.65082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.622566"
                                 y3="1.444708"
                                 z3="-1.663161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.925358"
                                 y3="1.326865"
                                 z3="-2.694771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.083301"
                                 y3="-3.072893"
                                 z3="-1.970558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.929596"
                                 y3="-2.019755"
                                 z3="-1.360677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.565748"
                                 y3="2.85892"
                                 z3="-1.633869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.166722"
                                 y3="-3.980684"
                                 z3="2.190684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.971249"
                                 y3="-4.733492"
                                 z3="-0.072496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.064871"
                                 y3="4.192647"
                                 z3="0.457913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.879957"
                                 y3="3.568535"
                                 z3="2.611194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 7 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.24899999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N7O2/c20-19(21)25-10-8-24(9-11-25)12-16(27)26-15-6-2-1-4-13(15)18(28)23-14-5-3-7-22-17(14)26/h1-7,20,23H,8-12,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,27,23,24,21,28,10,11,12,13,14,19,20,17,15,18,22,16,8,6,9,7,3,4,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,27.1,28.1/rA:49O1O1NNNNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s1s5s14;s4s6s8;s5;s5s9;s17;s7s18;s17;s2s7s19;s19;s20;s21;s23s25;s24;s9s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s6;s6;s7;s23;s8;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 5.633730 0.000000 2.858492 6.257107 0.000000 5.274339 8.285950 2.894858 0.000000 2.327686 4.162227 3.785232 6.596685 0.000000 6.981320 9.036901 4.915182 2.360341 8.279004 0.000000 4.183841 2.299783 5.809257 8.173489 2.864751 9.249162 0.000000 7.179749 8.911551 4.489188 2.364274 7.992185 2.435150 9.368259 0.000000 3.098601 5.761734 5.545107 8.262223 2.399404 10.017096 3.738748 9.987329 0.000000 3.091092 6.075229 1.484577 2.498887 4.346277 3.982628 5.710714 4.233500 6.052263 0.000000 4.311539 7.107816 1.489945 2.491184 4.935981 4.601037 7.001867 3.497754 6.807603 2.454932 0.000000 4.184615 7.537824 2.485760 1.481428 5.782571 2.907089 7.161287 3.653627 7.266594 1.545960 2.901110 0.000000 5.143108 8.391953 2.482029 1.477687 6.230108 3.722015 8.223801 2.783533 7.896314 2.900052 1.541515 2.456427 0.000000 2.481688 5.200046 1.465211 4.296250 2.495320 6.161908 4.713338 5.589764 4.532574 2.469442 2.446478 3.818593 3.796942 0.000000 1.256534 4.899756 2.515739 5.289179 1.420946 7.058167 3.761206 6.884740 3.114073 3.084575 3.826779 4.436218 4.972599 1.541968 0.000000 6.435464 8.651941 3.990791 1.404005 7.562606 1.410775 8.867176 1.323522 9.397954 3.427090 3.374329 2.534403 2.476986 5.251580 6.347116 0.000000 3.669893 3.681198 4.360785 7.134959 1.443007 8.766014 3.084262 8.155403 3.416445 5.042020 5.194318 6.541302 6.653038 2.904525 2.542095 7.945230 0.000000 2.763430 4.430838 4.976633 7.698151 1.442124 9.294828 2.488801 9.250939 1.352191 5.347032 6.246266 6.709127 7.437220 3.836102 2.465101 8.706604 2.444152 0.000000 4.584464 2.420090 5.190598 7.742722 2.477030 9.076162 2.519057 8.535123 4.301592 5.586504 5.978984 7.130679 7.438274 3.814541 3.540097 8.367719 1.422807 3.110558 0.000000 3.673680 3.661115 5.837432 8.384719 2.459121 9.703789 1.416578 9.836647 2.445736 5.917709 7.130811 7.309471 8.315571 4.731499 3.454025 9.263766 3.086882 1.423885 3.099817 0.000000 4.462449 4.849914 4.678002 7.442005 2.477174 9.258517 4.463709 8.310921 4.081771 5.675749 5.198875 7.079280 6.695633 3.262630 3.294830 8.266767 1.414346 3.479574 2.459224 4.339357 0.000000 4.655186 1.269381 5.601105 7.934994 2.978800 8.983319 1.407754 8.812094 4.521102 5.612108 6.569728 7.129795 7.903024 4.409488 3.891820 8.494383 2.583577 3.196548 1.500624 2.571536 3.864227 0.000000 5.903499 2.866925 6.100941 8.522694 3.769003 9.789975 3.713642 8.983796 5.523756 6.579067 6.623621 8.098003 8.131525 4.744109 4.776135 9.009998 2.449513 4.432861 1.419366 4.386776 2.823608 2.486803 0.000000 4.605029 4.673018 7.059717 9.535149 3.743443 10.800729 2.456686 11.105812 2.829654 7.064921 8.412840 8.362204 9.521223 6.037921 4.650754 10.451173 4.414813 2.430596 4.395915 1.419115 5.563099 3.750522 5.571248 0.000000 5.808727 5.081548 5.680732 8.260595 3.768110 9.967520 5.221821 8.784684 5.347314 6.660776 5.943448 8.059179 7.471522 4.322379 4.599495 8.927113 2.448109 4.692061 2.838250 5.324649 1.410398 4.336743 2.444853 6.518538 0.000000 6.420238 4.259599 6.317068 8.762622 4.272103 10.212325 4.920301 9.103327 5.964946 7.060492 6.610268 8.521551 8.148877 4.959355 5.209304 9.273932 2.829289 5.081836 2.457398 5.347125 2.448208 3.798154 1.408575 6.526054 1.416252 0.000000 4.784902 5.986914 7.464418 9.987770 4.204910 11.423934 3.736163 11.730503 2.435395 7.604698 8.836574 8.801894 9.876751 6.502555 5.013838 11.031655 5.037176 2.763974 5.337434 2.438829 5.977007 4.959629 6.513630 1.408650 7.034412 7.273976 0.000000 4.114015 6.405111 6.767419 9.380299 3.643384 11.037900 4.199812 11.187342 1.361406 7.129302 8.086599 8.280792 9.107533 5.825968 4.348043 10.521555 4.590507 2.329082 5.255492 2.783408 5.305381 5.231250 6.449311 2.430843 6.479890 6.985150 1.414790 0.000000 2.380273 5.753116 2.110839 3.437354 3.925622 4.723314 5.061915 5.286812 5.367541 1.102619 3.399327 2.170909 3.876669 2.681974 2.693165 4.385480 4.855128 4.686998 5.380978 5.168760 5.685902 5.213000 6.536078 6.204914 6.791523 7.161231 6.719498 6.326396 0.000000 3.815500 5.523661 2.160763 2.810608 4.603568 3.790731 5.573062 3.939018 6.559254 1.121027 2.763780 2.185878 3.343958 2.792576 3.565697 3.297824 5.051157 5.662822 5.333091 6.043552 5.743549 5.273547 6.190936 7.256124 6.553940 6.749662 7.976928 7.639950 1.808823 0.000000 4.924596 6.723219 2.173127 2.790945 5.213734 4.459925 6.979979 3.063863 7.317687 2.770255 1.117481 3.336999 2.173691 2.787866 4.275924 3.225436 5.232270 6.583748 5.787481 7.318949 5.262324 6.358472 6.261992 8.664057 5.795808 6.267770 9.241208 8.606549 3.780005 2.608561 0.000000 4.602483 7.504450 2.120646 3.437683 4.974557 5.612423 7.327519 4.269346 6.741064 3.403581 1.106910 3.888911 2.174506 2.641006 4.004493 4.321768 5.113658 6.308797 6.051072 7.335050 4.829417 6.860858 6.600120 8.615612 5.519337 6.367438 8.936195 8.061296 4.215780 3.771714 1.802621 0.000000 3.988995 8.136052 2.755949 2.115265 5.886778 3.687180 7.464691 4.466909 7.052039 2.168341 3.317382 1.106700 2.740001 4.090228 4.478463 3.351270 6.810259 6.692743 7.556452 7.407210 7.306108 7.591308 8.613248 8.358739 8.400118 8.995422 8.626415 8.006060 2.449329 3.091019 4.024540 4.112094 0.000000 4.765721 7.666753 3.430767 2.129846 6.388456 2.474339 7.371853 3.918534 7.836272 2.171421 3.884836 1.101742 3.408889 4.628409 5.107015 2.667787 7.167460 7.207500 7.597769 7.627636 7.846962 7.393803 8.580939 8.610853 8.806949 9.138611 9.130031 8.754995 2.520692 2.465935 4.128518 4.923210 1.798051 0.000000 6.183896 9.074431 3.435502 2.099535 7.092772 3.893478 9.092586 2.356432 8.841169 3.880173 2.178553 3.391695 1.100691 4.612942 5.911063 2.538463 7.361332 8.363564 8.105307 9.245881 7.267569 8.652781 8.652192 10.492699 7.888417 8.553978 10.873775 10.086780 4.909246 4.130043 2.457641 2.541897 3.737939 4.213296 0.000000 5.009830 8.955917 2.743315 2.104526 6.336102 4.377492 8.518381 3.759550 7.715467 3.299197 2.170434 2.725546 1.107364 4.062296 5.021378 3.302543 6.916238 7.441281 7.852828 8.429371 6.916607 8.341830 8.641831 9.551454 7.813258 8.626638 9.751854 8.881599 4.077031 4.017110 3.085830 2.470974 2.541328 3.736893 1.813723 0.000000 3.218876 4.363574 2.169031 4.617433 2.671747 6.185163 4.336115 5.525772 4.994091 2.761624 2.843058 4.217033 4.267616 1.123350 2.168058 5.317989 2.648075 4.045761 3.182011 4.674154 3.148968 3.750433 3.973306 6.061863 3.957012 4.308408 6.742772 6.252761 3.037947 2.616725 2.728128 3.156034 4.727343 4.872105 4.960091 4.768270 0.000000 3.152365 5.789309 2.091850 4.811837 2.789479 6.844184 5.326409 5.944162 4.673144 3.402264 2.563442 4.577431 3.984930 1.106590 2.160367 5.780683 2.911969 4.157680 4.024054 5.221890 2.761968 4.931308 4.760254 6.514465 3.769238 4.659771 6.856372 6.025380 3.712170 3.744722 2.968545 2.271517 4.754922 5.494403 4.653505 4.159423 1.777040 0.000000 4.278815 5.802526 4.504206 7.289579 2.684576 9.288405 5.140407 8.314304 3.920065 5.679172 4.993394 6.962817 6.406340 3.219634 3.232815 8.237828 2.166463 3.646700 3.442786 4.769497 1.094795 4.745264 3.918124 5.908362 2.185871 3.447141 6.089370 5.189479 5.706813 5.939374 5.262687 4.463705 7.045426 7.826029 6.985643 6.470523 3.461093 2.478882 0.000000 7.820691 9.353336 5.738249 3.284987 8.986968 1.015966 9.769825 2.687739 10.812943 4.782350 5.353531 3.855082 4.558169 6.898421 7.833553 2.098127 9.381846 10.015497 9.571881 10.336986 9.889657 9.428181 10.198234 11.445473 10.505420 10.645291 12.149164 11.831186 5.513758 4.405491 5.042742 6.356840 4.683857 3.336689 4.582942 5.295408 6.791311 7.585128 9.995766 0.000000 6.911961 9.424672 5.128932 2.586659 8.450764 1.018104 9.421940 3.300706 9.996281 4.111465 5.008732 2.807536 4.018265 6.440767 7.168546 2.121142 9.089548 9.361335 9.464731 9.778034 9.639065 9.304968 10.291572 10.787051 10.458962 10.760005 11.332029 10.943916 4.686877 4.133109 5.063726 6.009721 3.351502 2.202731 4.335578 4.445233 6.593099 7.164133 9.607834 1.743928 0.000000 4.814671 2.393126 6.460086 8.610561 3.817663 9.464654 1.026603 9.785502 4.503907 6.149874 7.675457 7.528000 8.815273 5.494521 4.556021 9.226087 4.086770 3.346805 3.390375 2.088669 5.470787 2.024256 4.446902 2.647188 6.170363 5.744463 4.029688 4.753754 5.435218 5.940416 7.610563 8.101694 7.863435 7.594091 9.697237 9.139454 5.074821 6.204927 6.161071 9.928110 9.604215 0.000000 6.683140 2.534618 6.869917 9.122792 4.634758 10.176530 3.939780 9.441825 6.326986 7.178080 7.379307 8.686151 8.851889 5.585949 5.615213 9.488622 3.430579 5.168456 2.161314 4.850005 3.917781 2.635444 1.094497 5.931158 3.446292 2.187376 7.009909 7.137420 7.119064 6.659891 6.909663 7.450963 9.280113 9.062420 9.348894 9.437120 4.709050 5.713365 5.012209 10.496732 10.710138 4.461760 0.000000 8.128910 9.530258 5.488406 3.249853 8.918918 2.566308 10.134301 1.036862 10.949434 5.118088 4.522031 4.473786 3.793096 6.556174 7.840238 1.971930 9.039002 10.168675 9.323235 10.683474 9.215735 9.539371 9.707392 11.948802 9.617653 9.849457 12.626178 12.135174 6.133845 4.719444 4.007391 5.272939 5.304277 4.548182 3.283262 4.721767 6.409612 6.931053 9.269956 2.428982 3.491170 10.492844 10.086583 0.000000 5.482202 4.657938 7.847335 10.202552 4.637125 11.287333 2.691996 11.698364 3.925790 7.709121 9.196512 8.998111 10.295008 6.850816 5.529318 11.032858 5.174398 3.432914 4.887154 2.184603 6.380823 3.982659 5.954007 1.096197 7.216109 7.034859 2.183243 3.433718 6.828944 7.793603 9.366021 9.470843 9.060333 9.138203 11.261824 10.387178 6.754045 7.396757 6.835276 11.869384 11.277376 2.482657 6.123514 12.490758 0.000000 6.554637 6.152694 6.222068 8.711916 4.647910 10.507912 6.294692 9.130073 6.059352 7.337993 6.291326 8.650027 7.775681 4.963493 5.366821 9.376931 3.438771 5.570801 3.933421 6.311656 2.173270 5.431736 3.438393 7.459808 1.095243 2.183098 7.859582 7.192257 7.558342 7.278365 6.169843 5.700476 8.953702 9.468888 8.084554 8.076904 4.707841 4.218109 2.518149 11.051530 11.024453 7.253501 4.356620 9.959940 8.195286 0.000000 7.498749 4.919252 7.225904 9.537577 5.366786 10.910713 5.848048 9.661077 7.011923 7.969611 7.373535 9.399333 8.896897 5.924254 6.277725 9.950036 3.924051 6.150163 3.447562 6.347404 3.440645 4.660011 2.173335 7.474659 2.182193 1.094796 8.241770 7.992139 8.138347 7.583951 6.934604 7.094437 9.923716 10.006462 9.202334 9.428578 5.222577 5.575881 4.355044 11.279528 11.521357 6.603511 2.524437 10.346522 7.913598 2.517136 0.000000 5.746096 6.845023 8.488284 10.946349 5.297923 12.333319 4.633524 12.741107 3.415746 8.575999 9.879933 9.715161 10.874359 7.572459 6.068313 11.998862 6.110661 3.857380 6.352573 3.439330 7.021805 5.897279 7.479195 2.182051 8.041365 8.250561 1.094118 2.182032 7.647050 8.964556 10.305326 9.986260 9.492731 9.995036 11.888131 10.710396 7.824962 7.929562 7.115127 13.058657 12.192059 4.767561 7.912785 13.629690 2.530514 8.843365 9.183710 0.000000 4.722604 7.487231 7.363124 9.933073 4.486812 11.682668 5.293688 11.828429 2.088843 7.806362 8.648004 8.853269 9.592008 6.506364 5.061410 11.143475 5.437961 3.300453 6.222874 3.877546 5.971152 6.298544 7.371925 3.434882 7.151158 7.783490 2.193105 1.094874 7.017679 8.417776 9.262895 8.543668 8.461005 9.371769 10.567591 9.251758 7.052713 6.605217 5.689942 12.520467 11.536192 5.838631 8.107755 12.800437 4.358259 7.752593 8.772206 2.535776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2788727 0.0960265 0.0863781</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= 305 305 305 306 306 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 22155 NPrTT= 114177 LenC2= 18140 LenP2D= 55511.</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= 322 RedAO= T EigKep= 5.75D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 305 305 305 306 306 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.07204118030</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.99122453374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.080816646564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.98625139760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.995026863865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.56698645945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.580735061845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.55044406389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016542395559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.62467944351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074235379617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63788014741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013200703904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63836634378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000486196374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63843734322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070999437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63846016771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022824490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63840678414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053383572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63841420765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007423515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63840845954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005748117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63841751123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009051696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63841777333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63841778366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63841778436</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">-1268.63841778452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.63841778466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</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">-1268.63841778</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.264453779136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.147486935779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.019652943794e+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=      333564 IEndB=      333564 NGot=   402653184 MDV=   402440267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440267 LenY=   402336142</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.68515175e+00 1.18404037e+00 -1.46324209e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001879707 0.026878767 0.008253493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001458969 -0.016852006 -0.053648268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001863618 0.000251709 0.005226737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021272316 -0.003820395 0.016778517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015503719 0.013136352 -0.007157912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010623873 0.036222832 -0.014960793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000698617 0.009043067 0.000787314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003810775 -0.023681734 -0.001760823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006328041 -0.013043070 0.003336786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010176365 0.006623446 -0.001909762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005506713 0.001721881 0.007444327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001024934 -0.002668794 0.002055748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004849627 -0.006598312 -0.003682745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003794459 0.004413546 0.002974979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001275745 -0.012022702 0.003858369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012656764 -0.004941962 -0.009403870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005533454 -0.013625748 0.016900216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012829525 0.016070962 0.023698178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000989417 -0.000404411 -0.000506309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007721426 -0.000632062 -0.020737611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003679922 0.003107398 0.010628814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001036211 0.001423529 0.025476994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005327360 -0.004439567 -0.003579577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010317910 0.002785198 -0.007776495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005554481 0.000105626 0.012496830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007910355 -0.010664628 -0.007647605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011839770 0.009530553 -0.014107501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015910316 0.000641632 0.025926387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005941446 0.001290991 0.007497686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000877671 -0.007426407 -0.012691612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001601133 -0.008317547 -0.011038684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003187540 -0.002215606 0.006412865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004930283 0.007186886 0.008854506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003966799 -0.000544956 -0.005248918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004179768 -0.000497192 -0.007345069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002115929 0.004883825 0.009367577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006701614 -0.010851871 -0.008881842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002634710 -0.007050607 0.004218384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002758370 0.004690056 0.002716581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193366 -0.001514389 -0.002846810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000585030 0.002462895 0.002642755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002434127 0.001354262 -0.007793690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972097 0.003483194 -0.006278646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013364159 -0.005579709 -0.002962368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002461564 -0.002622240 -0.005884578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629970 -0.002849940 0.005682591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002968230 -0.005432924 -0.000967821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003464236 0.005940601 -0.000445951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154865 0.005049575 0.006028626</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053648268</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010176253</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">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">-1268.68712774211</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68710815177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019590340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68710686769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001284076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68722486566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117997968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723185435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006988695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68722899345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002860899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723207480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003081346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723218876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723219037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723219078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723219079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723219080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1268.68723219</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.262657116012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.076464166714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.985490402768e+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=      333564 IEndB=      333564 NGot=   402653184 MDV=   402440267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440267 LenY=   402336142</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">
                  <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="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="322">-18.754144 -18.740248 -14.060972 -14.047061 -14.016354 -14.001071 -14.000809 -13.986431 -13.939439 -10.027583 -10.008462 -9.993603 -9.984526 -9.983649 -9.975107 -9.950476 -9.944994 -9.944256 -9.936290 -9.932969 -9.932698 -9.930108 -9.929683 -9.928768 -9.920312 -9.908319 -9.907000 -9.906788 -0.971324 -0.960017 -0.910181 -0.885621 -0.872160 -0.864470 -0.841649 -0.801277 -0.796662 -0.756074 -0.749915 -0.719132 -0.713077 -0.692678 -0.683352 -0.671257 -0.629197 -0.615077 -0.605202 -0.584886 -0.582613 -0.575655 -0.550952 -0.540637 -0.526996 -0.508053 -0.501025 -0.487933 -0.476487 -0.475004 -0.456674 -0.453806 -0.445775 -0.440195 -0.434044 -0.425491 -0.425277 -0.416078 -0.402930 -0.401782 -0.397693 -0.389150 -0.385626 -0.383885 -0.375114 -0.374771 -0.369264 -0.361393 -0.358280 -0.349239 -0.346298 -0.339398 -0.333336 -0.329396 -0.316594 -0.307624 -0.305984 -0.298271 -0.297214 -0.291822 -0.275510 -0.258359 -0.252497 -0.230192 -0.227612 -0.225762 -0.214204 -0.206078 -0.198978 -0.186668 -0.170677 -0.155612 -0.095077 -0.080243 -0.066959 -0.059304 -0.029057 -0.011739 0.022666 0.047791 0.055754 0.062885 0.069368 0.077867 0.080912 0.090276 0.096113 0.104268 0.107892 0.114762 0.117097 0.118325 0.120488 0.125716 0.127408 0.131088 0.134835 0.139917 0.148294 0.150874 0.154904 0.158095 0.167400 0.168840 0.171944 0.174065 0.179688 0.187606 0.187716 0.194110 0.194801 0.201814 0.203334 0.211246 0.214606 0.222257 0.224494 0.226930 0.228487 0.233791 0.238266 0.242044 0.245240 0.254498 0.263399 0.265661 0.269667 0.271090 0.276651 0.288085 0.293338 0.301445 0.311142 0.315749 0.320096 0.322286 0.330432 0.333117 0.336635 0.339075 0.340005 0.345291 0.348329 0.353638 0.355859 0.361760 0.366685 0.368504 0.371278 0.373240 0.377102 0.385721 0.392473 0.393456 0.396511 0.400855 0.401576 0.406661 0.418813 0.423375 0.427879 0.435618 0.442842 0.443057 0.451497 0.454837 0.459522 0.465892 0.471566 0.478763 0.485471 0.489305 0.499961 0.507697 0.511184 0.521716 0.527229 0.534802 0.542512 0.550255 0.555420 0.564019 0.567604 0.586201 0.588836 0.596087 0.604918 0.607494 0.616910 0.629890 0.633802 0.643941 0.647254 0.656384 0.669764 0.680808 0.692680 0.693919 0.712217 0.718094 0.733259 0.744515 0.758520 0.766074 0.778423 0.783837 0.807910 0.824645 0.834656 0.844105 0.855447 0.858755 0.873247 0.875013 0.880506 0.882928 0.893425 0.908076 0.913528 0.917594 0.926539 0.932766 0.938984 0.959655 0.961814 0.968695 0.985341 0.996248 0.999013 1.006216 1.021412 1.042622 1.057441 1.065227 1.080062 1.089703 1.101190 1.113951 1.119835 1.130475 1.134389 1.136093 1.163029 1.171609 1.186443 1.193345 1.204461 1.212507 1.218977 1.235773 1.259654 1.261200 1.306563 1.352970 1.371675 1.388514 1.443646 1.450031 1.458927 1.490639 1.496770 1.537960 1.572078 1.595132 1.691146 1.723737 22.262482 22.373742 22.409216 22.452864 22.474611 22.499449 22.534503 22.552330 22.561644 22.576337 22.590055 22.615405 22.623861 22.651633 22.660069 22.674381 22.684065 22.708343 22.762506 31.448999 31.493458 31.512919 31.526627 31.557842 31.569215 31.584610 41.550960 41.566332</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">29.117314 29.116853 22.044279 22.044093 22.045171 22.047324 22.047226 22.048745 22.048366 15.956635 15.957422 15.954753 15.955205 15.961288 15.954997 15.955344 15.954693 15.952685 15.955164 15.955689 15.955723 15.953920 15.954235 15.955717 15.957741 15.957636 15.957247 15.957277 2.384585 2.395779 2.049940 1.797332 2.137784 1.932813 1.765661 1.931891 1.602741 1.990869 1.781449 1.725842 1.642509 1.746815 1.486692 1.625794 1.663736 1.749883 1.583594 1.658775 1.578541 1.476886 1.560745 1.554950 1.458819 1.613069 1.381500 1.486606 1.399731 1.420321 1.390555 1.392368 1.380012 1.437706 1.403044 1.369480 1.373400 1.188298 1.253957 1.158894 1.328965 1.365813 1.434085 1.435247 2.004252 1.400263 1.444252 1.646364 1.481389 1.654057 1.260396 1.460531 1.499130 1.454752 1.506083 1.294090 1.354182 1.546605 1.290154 1.436336 1.375142 1.361150 1.349475 1.831461 2.122294 2.134951 1.936908 2.229077 1.792817 1.781554 1.731941 1.728732 1.750814 1.614184 1.607145 1.516317 2.131856 1.969103 1.945750 1.426518 1.357768 1.767360 1.602333 1.482474 1.756797 1.553173 1.341620 1.516446 1.447339 1.303326 1.340946 1.221006 1.303734 1.313729 1.482334 1.387078 1.601445 1.346613 1.453923 1.393742 1.886909 1.546975 1.516788 1.424782 1.965297 1.572274 1.795635 1.440754 1.531139 1.679791 1.350922 1.491367 1.296111 1.788186 1.316972 1.424866 1.417134 1.530522 1.255243 1.410042 1.692344 1.483159 1.883215 1.414099 1.479022 1.430765 1.619407 1.774495 1.603962 1.671793 1.734903 1.564363 1.768635 1.643089 1.482228 1.640907 1.885270 1.614890 1.794147 1.559419 1.530463 1.849684 2.095645 1.707527 1.901070 1.991332 2.019659 1.848798 2.109616 2.051279 2.073417 2.076613 2.009980 1.998691 1.866808 2.023469 2.072908 1.990863 2.009468 2.255982 2.205935 1.895378 2.380171 2.474314 1.926804 2.262577 2.418815 2.190346 2.145514 2.052272 2.329815 2.313469 2.393878 2.013780 2.054099 2.179071 2.130831 2.531743 2.639358 2.434039 2.408322 2.334713 2.291206 2.550262 2.692154 2.197281 2.222434 2.947740 2.163145 2.103806 2.333087 2.226002 2.087220 2.365298 2.319716 2.527562 2.219620 2.280839 2.321516 2.158940 2.310863 2.341765 2.414943 2.435830 2.572060 2.523993 2.747040 2.579647 2.452839 2.764211 2.667868 2.639493 2.692979 2.693586 2.755649 2.763727 2.906342 2.722055 2.832182 2.733619 3.119750 2.772364 2.800877 2.759761 2.900302 2.922384 2.925021 2.914253 2.925282 2.772038 2.890996 2.911490 2.868048 2.808471 2.842176 2.888567 2.679450 2.664849 2.711899 2.686403 2.766400 2.788297 2.944765 2.769720 2.684834 2.626810 2.725645 2.781138 3.006514 3.013754 2.827436 2.750674 2.811068 3.064782 3.288490 3.100442 3.388468 3.503733 3.840877 3.749931 3.370457 3.291145 4.437206 3.970689 5.198443 5.195743 57.409491 57.405824 57.398523 57.406087 57.407395 57.405705 57.401792 57.401336 57.403055 57.400767 57.412525 57.387672 57.391476 57.391417 57.394951 57.399896 57.389893 57.387825 57.384778 80.072540 80.072198 80.070156 80.073592 80.070461 80.070332 80.070900 105.843660 105.843508</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.262657116012D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17328.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 05:23:01 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.143374 -0.219960 -0.043600 -0.103820 -0.260100 -0.672400 -0.424895 -0.370354 0.042629 -0.354066 -0.376958 -0.451283 -0.382142 -0.468836 0.100819 0.158459 0.338738 0.036425 0.106086 0.353310 -0.339769 0.011188 -0.358770 -0.335031 -0.238828 -0.237505 -0.159210 -0.387410 0.242083 0.191519 0.204863 0.208753 0.228834 0.220552 0.253140 0.212267 0.234234 0.243896 0.266916 0.313639 0.322124 0.330965 0.275527 0.196827 0.242159 0.244356 0.246026 0.243685 0.258294</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-14.00107 -14.00081 -13.98643 -13.93944 -10.02758 -10.00846 -9.99360 -9.98453 -9.98365 -9.97511 -9.95048 -9.94499 -9.94426 -9.93629 -9.93297 -9.93270 -9.93011 -9.92968 -9.92877 -9.92031 -9.90832 -9.90700 -9.90679 -0.97132 -0.96002 -0.91018 -0.88562 -0.87216 -0.86447 -0.84165 -0.80128 -0.79666 -0.75607 -0.74992 -0.71913 -0.71308 -0.69268 -0.68335 -0.67126 -0.62920 -0.61508 -0.60520 -0.58489 -0.58261 -0.57566 -0.55095 -0.54064 -0.52700 -0.50805 -0.50103 -0.48793 -0.47649 -0.47500 -0.45667 -0.45381 -0.44578 -0.44020 -0.43404 -0.42549 -0.42528 -0.41608 -0.40293 -0.40178 -0.39769 -0.38915 -0.38563 -0.38389 -0.37511 -0.37477 -0.36926 -0.36139 -0.35828 -0.34924 -0.34630 -0.33940 -0.33334 -0.32940 -0.31659 -0.30762 -0.30598 -0.29827 -0.29721 -0.29182 -0.27551 -0.25836 -0.25250 -0.23019 -0.22761 -0.22576 -0.21420 -0.20608 -0.19898 -0.18667 -0.17068 -0.15561</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.09508 -0.08024 -0.06696 -0.05930 -0.02906 -0.01174 0.02267 0.04779 0.05575 0.06289 0.06937 0.07787 0.08091 0.09028 0.09611 0.10427 0.10789 0.11476 0.11710 0.11833 0.12049 0.12572 0.12741 0.13109 0.13483 0.13992 0.14829 0.15087 0.15490 0.15809 0.16740 0.16884 0.17194 0.17406 0.17969 0.18761 0.18772 0.19411 0.19480 0.20181 0.20333 0.21125 0.21461 0.22226 0.22449 0.22693 0.22849 0.23379 0.23827 0.24204 0.24524 0.25450 0.26340 0.26566 0.26967 0.27109 0.27665 0.28808 0.29334 0.30144 0.31114 0.31575 0.32010 0.32229 0.33043 0.33312 0.33664 0.33907 0.34001 0.34529 0.34833 0.35364 0.35586 0.36176 0.36668 0.36850 0.37128 0.37324 0.37710 0.38572 0.39247 0.39346 0.39651 0.40086 0.40158 0.40666 0.41881 0.42338 0.42788 0.43562 0.44284 0.44306 0.45150 0.45484 0.45952 0.46589 0.47157 0.47876 0.48547 0.48931 0.49996 0.50770 0.51118 0.52172 0.52723 0.53480 0.54251 0.55026 0.55542 0.56402 0.56760 0.58620 0.58884 0.59609 0.60492 0.60749 0.61691 0.62989 0.63380 0.64394 0.64725 0.65638 0.66976 0.68081 0.69268 0.69392 0.71222 0.71809 0.73326 0.74452 0.75852 0.76607 0.77842 0.78384 0.80791 0.82464 0.83466 0.84411 0.85545 0.85875 0.87325 0.87501 0.88051 0.88293 0.89343 0.90808 0.91353 0.91759 0.92654 0.93277 0.93898 0.95966 0.96181 0.96870 0.98534 0.99625 0.99901 1.00622 1.02141 1.04262 1.05744 1.06523 1.08006 1.08970 1.10119 1.11395 1.11983 1.13047 1.13439 1.13609 1.16303 1.17161 1.18644 1.19335 1.20446 1.21251 1.21898 1.23577 1.25965 1.26120 1.30656 1.35297 1.37167 1.38851 1.44365 1.45003 1.45893 1.49064 1.49677 1.53796 1.57208 1.59513 1.69115 1.72374 22.26248 22.37374 22.40922 22.45286 22.47461 22.49945 22.53450 22.55233 22.56164 22.57634 22.59005 22.61540 22.62386 22.65163 22.66007 22.67438 22.68407 22.70834 22.76251 31.44900 31.49346 31.51292 31.52663 31.55784 31.56921 31.58461 41.55096 41.56633</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">26  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">27  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">28  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">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="322">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="322">1.13252 0.85915 0.97566 0.86216 1.30006 1.05865 1.01761 0.42072 0.21840 0.36963 1.13253 0.85917 0.97277 0.87086 1.03533 1.26986 1.06695 0.37703 0.42831 0.24121 1.15938 0.83087 0.82878 0.76418 0.88641 1.04311 1.08678 0.04985 0.18687 0.23206 1.15917 0.83117 0.81984 0.68022 1.06858 1.02997 0.98407 0.27449 0.15337 0.12052 1.15912 0.83100 0.80551 0.78939 0.95044 0.94186 1.21313 0.12352 0.05609 0.45570 1.15909 0.83138 0.81767 0.72277 1.16120 0.97049 1.01354 0.50300 0.20503 0.27416 1.15915 0.83107 0.82201 0.76929 1.15468 0.98359 0.97988 0.45099 0.13248 0.15119 1.15976 0.83049 0.87783 0.78215 0.97392 0.94987 1.01134 0.25213 0.22820 0.33174 1.15976 0.83027 0.89238 0.74528 0.92996 0.89872 1.09697 0.13805 0.04186 0.20239 1.17431 0.81417 0.73101 0.63313 0.89959 0.91504 0.82421 0.08020 0.15784 0.11545 1.17433 0.81417 0.73225 0.62307 0.85084 0.84337 0.93758 0.05633 0.12718 0.22118 1.17431 0.81418 0.73163 0.64702 0.83517 0.84711 0.95577 0.07864 0.13429 0.20192 1.17429 0.81418 0.73261 0.64295 0.90110 0.92053 0.82255 0.10353 0.16189 0.12218 1.17427 0.81407 0.72876 0.67083 0.81596 0.89447 0.94860 0.04411 0.12764 0.20702 1.17461 0.81397 0.79180 0.27426 0.84583 0.88877 0.72036 0.11451 0.04463 0.16297 1.17450 0.81451 0.78483 0.16815 0.81444 0.88194 0.81126 0.15986 0.04355 0.16231 1.17438 0.81384 0.75784 0.39427 0.82448 0.81901 0.92478 0.15944 -0.08102 -0.12400 1.17431 0.81396 0.76280 0.34472 0.83152 0.83206 0.90130 0.10706 0.08282 0.14741 1.17433 0.81381 0.75292 0.47022 0.82012 0.91245 0.88261 0.18017 -0.06674 -0.12008 1.17435 0.81401 0.76432 0.31114 0.87510 0.86217 0.84803 0.01196 0.03128 -0.04450 1.17438 0.81401 0.75506 0.53449 0.78460 0.91079 0.92288 0.23756 0.04282 0.17938 1.17453 0.81393 0.78953 0.27736 0.74639 0.84240 0.89769 0.17702 0.18048 0.09941 1.17441 0.81398 0.75604 0.57936 0.76124 0.89674 0.94651 0.22331 0.05656 0.14895 1.17438 0.81409 0.75369 0.53835 0.82705 0.85457 0.93512 0.17074 0.11627 0.13515 1.17443 0.81412 0.75854 0.53506 0.75918 0.91679 0.92286 0.20004 0.06451 0.07461 1.17441 0.81415 0.75522 0.54352 0.77274 0.93473 0.90017 0.21725 0.14455 -0.02196 1.17441 0.81413 0.75790 0.52211 0.84410 0.86361 0.90286 0.17945 0.15872 -0.08026 1.17440 0.81417 0.76875 0.50872 0.80928 0.82877 0.95045 0.17150 0.18133 0.16458 0.51158 0.23871 0.50977 0.30655 0.50895 0.26699 0.51556 0.28262 0.51221 0.25757 0.51492 0.28087 0.50628 0.24553 0.51366 0.26968 0.50519 0.27371 0.51113 0.24439 0.51210 0.21637 0.49528 0.19219 0.49403 0.19572 0.48778 0.18266 0.50995 0.20969 0.50664 0.28577 0.51246 0.24030 0.51448 0.24700 0.51444 0.24597 0.51257 0.25188 0.51518 0.23421</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.214575 -0.254024 -0.068287 -0.121389 -0.325774 -0.658330 -0.434343 -0.397433 0.064348 -0.344956 -0.380300 -0.420042 -0.395806 -0.425722 0.168282 0.184653 0.336967 0.002046 0.180184 0.352146 -0.355976 0.001290 -0.357079 -0.319403 -0.220155 -0.234793 -0.137032 -0.371954 0.249708 0.183677 0.224058 0.201821 0.230216 0.204202 0.248187 0.216658 0.221099 0.244480 0.271523 0.312535 0.310253 0.329562 0.280364 0.207598 0.247243 0.238520 0.239598 0.235546 0.250606</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.17187367e+00 4.01647405e-01 -4.85392246e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9786 1.0209 -1.2337</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3818</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.8183 -150.6457 -164.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6101 -14.0675 -16.5750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.6698 -0.1576 -13.5122 2.6101 -14.0675 -16.5750</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.5583 -27.5807 24.3443 -109.7265 142.3724 -127.5185 38.2270 5.3501 -0.7497 6.5731</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10942.2588 -3080.6056 -1830.7268 502.6509 -666.9276 442.2485 -111.2829 -33.5992 -210.7733 -2228.6478 -1952.1195 -772.1477 -73.0664 -14.8145 35.8258</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">-1268.6872322</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.424E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.919E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.1631504,-0.1171689,-10.0459815,1.9405646,-10.4588656,-12.3231269</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H21N7O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1718737 0.4016474 -0.4853922</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.22178167"
                        y3="1.98294961"
                        z3="0.88937884">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003232 -0.000014751 -0.000002472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012822 0.000001856 -0.000012927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000031863 0.000004194 0.000016664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000051840 -0.000000111 0.000026749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000055606 0.000004786 -0.000017965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007739 0.000007347 0.000004359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000033599 0.000038954 0.000011083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022498 0.000037155 0.000022187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013051 -0.000014903 -0.000010186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000211 -0.000004804 0.000000481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013815 0.000006175 -0.000001016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013948 0.000017908 -0.000021238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003532 -0.000019242 0.000007298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000033403 -0.000063970 -0.000035422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000027062 0.000036292 0.000018295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000100241 -0.000059639 -0.000041155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014334 0.000006199 0.000007262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007345 0.000001281 0.000028523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004946 0.000018214 -0.000025433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000045502 0.000017030 -0.000016403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004235 -0.000010926 -0.000003544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004772 -0.000048118 0.000034001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002140 -0.000002281 0.000011482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012142 -0.000020257 -0.000008368</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
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                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
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                  <bond atomRefs2="a25 a26" order="S"/>
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                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
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                  <scalar units="unit:dalton">358.24899999999974</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21N7O2/c20-19(21)25-10-8-24(9-11-25)12-16(27)26-15-6-2-1-4-13(15)18(28)23-14-5-3-7-22-17(14)26/h1-7,20,23H,8-12,21H2">
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129786</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-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>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
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               </parameter>
               <parameter dictRef="cc:method">
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               </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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                        x3="2.96971"
                        y3="-1.51065"
                        z3="2.08374"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1946"
                        y3="2.10329"
                        z3="0.5513"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.50315"
                        y3="1.82366"
                        z3="-1.19787"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.42765"
                        y3="-1.30379"
                        z3="1.46976"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.73268"
                        y3="0.21862"
                        z3="2.16896"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.72461"
                        y3="-1.04353"
                        z3="-0.08465"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.78853"
                        y3="-1.01265"
                        z3="1.69098"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.4704"
                        y3="-1.58548"
                        z3="2.53593"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.91867"
                        y3="0.03825"
                        z3="-2.65082"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.62257"
                        y3="1.44471"
                        z3="-1.66316"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.92536"
                        y3="1.32687"
                        z3="-2.69477"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.0833"
                        y3="-3.07289"
                        z3="-1.97056"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.9296"
                        y3="-2.01975"
                        z3="-1.36068"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.56575"
                        y3="2.85892"
                        z3="-1.63387"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.16672"
                        y3="-3.98068"
                        z3="2.19068"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.97125"
                        y3="-4.73349"
                        z3="-0.0725"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.06487"
                        y3="4.19265"
                        z3="0.45791"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.87996"
                        y3="3.56854"
                        z3="2.61119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 7 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.24899999999974</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/C19H21N7O2/c20-19(21)25-10-8-24(9-11-25)12-16(27)26-15-6-2-1-4-13(15)18(28)23-14-5-3-7-22-17(14)26/h1-7,20,23H,8-12,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,27,23,24,21,28,10,11,12,13,14,19,20,17,15,18,22,16,8,6,9,7,3,4,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,27.1,28.1/rA:49O1O1NNNNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s1s5s14;s4s6s8;s5;s5s9;s17;s7s18;s17;s2s7s19;s19;s20;s21;s23s25;s24;s9s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s6;s6;s7;s23;s8;s24;s25;s26;s27;s28;/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-21824.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=000129786-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">000129786</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000174 0.000052 0.081098 0.024714</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">-1.461160e-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">2559.6294006407</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">756</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.221782"
                                 y3="1.98295"
                                 z3="0.889379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.367935"
                                 y3="-0.953099"
                                 z3="-3.161781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.348702"
                                 y3="0.074476"
                                 z3="0.819277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.147712"
                                 y3="0.268093"
                                 z3="0.106355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.423761"
                                 y3="0.350451"
                                 z3="0.676634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.460868"
                                 y3="0.456282"
                                 z3="-1.845929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.779722"
                                 y3="0.851323"
                                 z3="-1.796682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.174166"
                                 y3="-1.689931"
                                 z3="-0.731692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.754467"
                                 y3="2.033973"
                                 z3="1.749998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.760427"
                                 y3="0.793433"
                                 z3="-0.412612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.291464"
                                 y3="-1.034459"
                                 z3="1.137711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.196104"
                                 y3="1.344617"
                                 z3="-0.254431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.718738"
                                 y3="-0.477501"
                                 z3="1.307867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.957687"
                                 y3="-0.385248"
                                 z3="0.795271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.070837"
                                 y3="0.763468"
                                 z3="0.811171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.947888"
                                 y3="-0.390474"
                                 z3="-0.840871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.861496"
                                 y3="-1.010995"
                                 z3="0.483955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.45594"
                                 y3="1.355928"
                                 z3="0.618824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.356423"
                                 y3="-1.417218"
                                 z3="-0.786639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.099659"
                                 y3="1.58809"
                                 z3="-0.629845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.81214"
                                 y3="-1.93277"
                                 z3="1.555528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.46938"
                                 y3="-0.509959"
                                 z3="-1.976595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.741089"
                                 y3="-2.770285"
                                 z3="-0.975952">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.054212"
                                 y3="2.636457"
                                 z3="-0.690211">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.210681"
                                 y3="-3.271122"
                                 z3="1.35753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.668286"
                                 y3="-3.693382"
                                 z3="0.085499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.337092"
                                 y3="3.375859"
                                 z3="0.474933">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.677081"
                                 y3="3.032507"
                                 z3="1.678314">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.068545"
                                 y3="1.637041"
                                 z3="-0.571961">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.723544"
                                 y3="0.120228"
                                 z3="-1.308233">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.306411"
                                 y3="-1.816293"
                                 z3="0.339415">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.969709"
                                 y3="-1.510651"
                                 z3="2.083737">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.194601"
                                 y3="2.103292"
                                 z3="0.551296">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 y3="1.823655"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.732681"
                                 y3="0.21862"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.724609"
                                 y3="-1.043534"
                                 z3="-0.084645">
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                                 y3="-1.012654"
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                                 y3="-1.585476"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 y3="0.038246"
                                 z3="-2.65082">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.622566"
                                 y3="1.444708"
                                 z3="-1.663161">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.925358"
                                 y3="1.326865"
                                 z3="-2.694771">
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                                 id="a43"
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                                 y3="-3.072893"
                                 z3="-1.970558">
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                                 id="a44"
                                 x3="6.929596"
                                 y3="-2.019755"
                                 z3="-1.360677">
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.565748"
                                 y3="2.85892"
                                 z3="-1.633869">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.166722"
                                 y3="-3.980684"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.971249"
                                 y3="-4.733492"
                                 z3="-0.072496">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.064871"
                                 y3="4.192647"
                                 z3="0.457913">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.879957"
                                 y3="3.568535"
                                 z3="2.611194">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 7 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.24899999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N7O2/c20-19(21)25-10-8-24(9-11-25)12-16(27)26-15-6-2-1-4-13(15)18(28)23-14-5-3-7-22-17(14)26/h1-7,20,23H,8-12,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,27,23,24,21,28,10,11,12,13,14,19,20,17,15,18,22,16,8,6,9,7,3,4,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,27.1,28.1/rA:49O1O1NNNNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s1s5s14;s4s6s8;s5;s5s9;s17;s7s18;s17;s2s7s19;s19;s20;s21;s23s25;s24;s9s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s6;s6;s7;s23;s8;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.908362 2.185871 3.447141 6.089371 5.189479 5.706813 5.939374 5.262687 4.463705 7.045426 7.826029 6.985643 6.470523 3.461093 2.478882 0.000000 7.820691 9.353336 5.738249 3.284987 8.986968 1.015966 9.769825 2.687738 10.812942 4.782350 5.353531 3.855082 4.558169 6.898422 7.833553 2.098127 9.381847 10.015497 9.571881 10.336987 9.889658 9.428182 10.198235 11.445473 10.505420 10.645292 12.149164 11.831186 5.513758 4.405491 5.042742 6.356840 4.683857 3.336688 4.582942 5.295408 6.791311 7.585128 9.995766 0.000000 6.911961 9.424672 5.128932 2.586659 8.450764 1.018104 9.421940 3.300706 9.996281 4.111466 5.008732 2.807536 4.018265 6.440767 7.168546 2.121142 9.089549 9.361336 9.464732 9.778035 9.639065 9.304969 10.291572 10.787052 10.458962 10.760005 11.332030 10.943916 4.686877 4.133109 5.063726 6.009722 3.351502 2.202731 4.335578 4.445233 6.593099 7.164133 9.607834 1.743928 0.000000 4.814672 2.393127 6.460087 8.610561 3.817663 9.464655 1.026603 9.785503 4.503907 6.149874 7.675457 7.528001 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H21N7O2</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="-0.121717"
                                 y3="-2.025048"
                                 z3="-0.661475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.327123"
                                 y3="1.595108"
                                 z3="3.049261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.168285"
                                 y3="-0.325383"
                                 z3="-0.856428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.957252"
                                 y3="-0.68986"
                                 z3="-0.171573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.608435"
                                 y3="-0.234507"
                                 z3="-0.619544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.301223"
                                 y3="-0.765774"
                                 z3="1.767288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.935596"
                                 y3="-0.312537"
                                 z3="1.918043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.177017"
                                 y3="1.250803"
                                 z3="0.407898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.113035"
                                 y3="-1.903622"
                                 z3="-1.460596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.547667"
                                 y3="-0.928391"
                                 z3="0.446038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.197271"
                                 y3="0.646693"
                                 z3="-1.321393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.923511"
                                 y3="-1.624069"
                                 z3="0.331679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.563906"
                                 y3="-0.055337"
                                 z3="-1.446806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.825071"
                                 y3="0.259892"
                                 z3="-0.864988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.301994"
                                 y3="-0.783172"
                                 z3="-0.725688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.838645"
                                 y3="-0.000272"
                                 z3="0.676273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.917384"
                                 y3="1.174612"
                                 z3="-0.584816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.72433"
                                 y3="-1.126895"
                                 z3="-0.424245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.339132"
                                 y3="1.772028"
                                 z3="0.635676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.351838"
                                 y3="-1.149572"
                                 z3="0.853709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.815203"
                                 y3="1.954714"
                                 z3="-1.760135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.500103"
                                 y3="1.026127"
                                 z3="1.927803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.596085"
                                 y3="3.167585"
                                 z3="0.667196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.394208"
                                 y3="-2.091201"
                                 z3="1.055424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.087047"
                                 y3="3.338025"
                                 z3="-1.717995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.470164"
                                 y3="3.948036"
                                 z3="-0.49862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.773744"
                                 y3="-2.934048"
                                 z3="-0.007523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.118845"
                                 y3="-2.797578"
                                 z3="-1.254165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.787815"
                                 y3="-1.680017"
                                 z3="0.717055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.595558"
                                 y3="-0.153469"
                                 z3="1.254681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.303808"
                                 y3="1.512743"
                                 z3="-0.623273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.893596"
                                 y3="1.035212"
                                 z3="-2.312396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.832225"
                                 y3="-2.469337"
                                 z3="-0.376824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.212215"
                                 y3="-2.014355"
                                 z3="1.3207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.339099"
                                 y3="0.677297"
                                 z3="-1.718544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.492072"
                                 y3="-0.846725"
                                 z3="-2.218041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.675863"
                                 y3="1.036246"
                                 z3="-0.066909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.688213"
                                 y3="0.789838"
                                 z3="-1.82674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.532779"
                                 y3="1.463968"
                                 z3="-2.697141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.816366"
                                 y3="-0.299356"
                                 z3="2.508416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.368932"
                                 y3="-1.779529"
                                 z3="1.702082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.098522"
                                 y3="-0.663107"
                                 z3="2.86908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.882584"
                                 y3="3.615874"
                                 z3="1.623689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.975797"
                                 y3="1.581834"
                                 z3="0.980129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.897583"
                                 y3="-2.152515"
                                 z3="2.02728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.002677"
                                 y3="3.937003"
                                 z3="-2.631047">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.674581"
                                 y3="5.022951"
                                 z3="-0.461893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.570831"
                                 y3="-3.672689"
                                 z3="0.119583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.394213"
                                 y3="-3.419233"
                                 z3="-2.112341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 7 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.24899999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N7O2/c20-19(21)25-10-8-24(9-11-25)12-16(27)26-15-6-2-1-4-13(15)18(28)23-14-5-3-7-22-17(14)26/h1-7,20,23H,8-12,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,27,23,24,21,28,10,11,12,13,14,19,20,17,15,18,22,16,8,6,9,7,3,4,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,27.1,28.1/rA:49O1O1NNNNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s1s5s14;s4s6s8;s5;s5s9;s17;s7s18;s17;s2s7s19;s19;s20;s21;s23s25;s24;s9s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s6;s6;s7;s23;s8;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2788727 0.0960265 0.0863781</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= 22155 NPrTT= 114177 LenC2= 18140 LenP2D= 55511.</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= 322 RedAO= T EigKep= 5.75D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 305 305 306 306 306 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.16286927702</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.12520158684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037667690180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.30554827406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180346687221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1265.61713734524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.688410928817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.30451677896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.687379433721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.52516507768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220648298719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.57027359066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045108512975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.64469508565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074421494995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68496157573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040266490076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68687345823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001911882502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68697364370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100185466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68699756308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023919387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68722351564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225952557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68722813846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004622819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68722394250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004195960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723144325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007500756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723179837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723180982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723181081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723181093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.68723181093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1268.68723181</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.262657200777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.076464228427e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.985490395198e+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=      334096 IEndB=      334096 NGot=   402653184 MDV=   402439735</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402439735 LenY=   402335610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652368 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 5.94D+02 7.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 1.87D+02 1.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 9.90D-01 5.68D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 7.89D-04 1.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 2.14D-07 2.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 2.08D-11 3.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 5.07D-15 4.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 716 with 150 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 261.37 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">258.507 29.894 289.296 0.055 4.144 236.319</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">365.160 57.204 579.205 -11.571 40.313 518.038</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">PT11250.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 06:10:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.75415 -18.74025 -14.06096 -14.04708 -14.01634 -14.00108 -14.00080 -13.98643 -13.93945 -10.02758 -10.00846 -9.99359 -9.98452 -9.98365 -9.97512 -9.95047 -9.94499 -9.94428 -9.93629 -9.93298 -9.93270 -9.93011 -9.92969 -9.92877 -9.92030 -9.90831 -9.90699 -9.90678 -0.97132 -0.96002 -0.91018 -0.88562 -0.87215 -0.86447 -0.84165 -0.80128 -0.79666 -0.75608 -0.74991 -0.71913 -0.71308 -0.69268 -0.68335 -0.67125 -0.62919 -0.61508 -0.60520 -0.58489 -0.58262 -0.57565 -0.55095 -0.54064 -0.52700 -0.50805 -0.50102 -0.48793 -0.47649 -0.47500 -0.45667 -0.45381 -0.44577 -0.44020 -0.43404 -0.42549 -0.42527 -0.41608 -0.40293 -0.40178 -0.39769 -0.38915 -0.38563 -0.38388 -0.37511 -0.37477 -0.36926 -0.36139 -0.35828 -0.34924 -0.34630 -0.33940 -0.33334 -0.32940 -0.31659 -0.30763 -0.30598 -0.29827 -0.29721 -0.29182 -0.27551 -0.25837 -0.25251 -0.23019 -0.22761 -0.22577 -0.21420 -0.20608 -0.19898 -0.18667 -0.17068 -0.15561</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.09508 -0.08025 -0.06695 -0.05931 -0.02906 -0.01174 0.02266 0.04780 0.05576 0.06289 0.06937 0.07787 0.08091 0.09027 0.09611 0.10426 0.10789 0.11476 0.11711 0.11832 0.12050 0.12572 0.12741 0.13109 0.13485 0.13992 0.14830 0.15087 0.15492 0.15810 0.16741 0.16886 0.17195 0.17406 0.17968 0.18760 0.18772 0.19412 0.19483 0.20182 0.20334 0.21124 0.21463 0.22227 0.22451 0.22695 0.22849 0.23380 0.23827 0.24205 0.24524 0.25453 0.26341 0.26568 0.26968 0.27110 0.27664 0.28808 0.29334 0.30147 0.31115 0.31574 0.32008 0.32228 0.33044 0.33316 0.33665 0.33910 0.34001 0.34530 0.34829 0.35361 0.35587 0.36179 0.36667 0.36851 0.37129 0.37322 0.37710 0.38573 0.39249 0.39347 0.39653 0.40089 0.40159 0.40665 0.41884 0.42337 0.42788 0.43563 0.44285 0.44304 0.45149 0.45484 0.45953 0.46593 0.47156 0.47876 0.48547 0.48931 0.49995 0.50775 0.51120 0.52175 0.52723 0.53481 0.54249 0.55024 0.55540 0.56404 0.56758 0.58620 0.58883 0.59610 0.60492 0.60750 0.61691 0.62988 0.63380 0.64395 0.64722 0.65641 0.66977 0.68080 0.69268 0.69394 0.71222 0.71810 0.73324 0.74450 0.75848 0.76607 0.77846 0.78384 0.80791 0.82466 0.83466 0.84411 0.85545 0.85875 0.87325 0.87501 0.88053 0.88292 0.89343 0.90809 0.91354 0.91762 0.92654 0.93275 0.93899 0.95966 0.96180 0.96868 0.98536 0.99626 0.99901 1.00621 1.02142 1.04263 1.05745 1.06521 1.08004 1.08971 1.10123 1.11395 1.11984 1.13048 1.13437 1.13610 1.16301 1.17162 1.18646 1.19336 1.20446 1.21250 1.21898 1.23576 1.25965 1.26121 1.30656 1.35298 1.37167 1.38852 1.44366 1.45003 1.45894 1.49066 1.49676 1.53795 1.57211 1.59513 1.69114 1.72374 22.26248 22.37374 22.40921 22.45286 22.47461 22.49945 22.53451 22.55233 22.56164 22.57634 22.59006 22.61541 22.62386 22.65163 22.66007 22.67437 22.68407 22.70835 22.76250 31.44900 31.49347 31.51293 31.52662 31.55784 31.56921 31.58460 41.55096 41.56633</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.214711 -0.254040 -0.068230 -0.121313 -0.326047 -0.658371 -0.434273 -0.397344 0.064177 -0.345537 -0.379912 -0.419535 -0.396150 -0.425837 0.168644 0.184553 0.337112 0.002639 0.180006 0.351819 -0.356207 0.001491 -0.357018 -0.319527 -0.220114 -0.234773 -0.137073 -0.371895 0.249804 0.183743 0.223996 0.201758 0.230105 0.204107 0.248238 0.216721 0.221138 0.244486 0.271547 0.312535 0.310244 0.329538 0.280398 0.207600 0.247283 0.238515 0.239604 0.235523 0.250583</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N N N N N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.214711 -0.254040 -0.068230 -0.121313 -0.326047 -0.035593 -0.104735 -0.189743 0.064177 0.088010 0.045842 0.014677 0.068809 0.039787 0.168644 0.184553 0.337112 0.002639 0.180006 0.351819 -0.084660 0.001491 -0.076620 -0.072244 0.018402 0.004831 0.098450 -0.121312</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.18944088e+00 -2.31566789e-01 5.49374272e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.58507137e+02 2.98938515e+01 2.89296052e+02 5.49477804e-02 4.14381171e+00 2.36319233e+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">-3.5551 -1.8810 -0.0007 -0.0004 0.0003 3.8202 15.7632 26.7583 30.5966</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">15.6459 26.6891 30.5530 43.0893 56.3668 62.7732 80.6556 87.1969 92.9809 112.2113 130.5356 150.9680 178.0971 198.4223 208.0893 241.7042 272.8176 297.5159 313.0599 320.9055 330.2465 348.3958 359.1641 366.6344 375.3282 385.7085 399.7651 415.3914 419.0121 434.2563 460.2130 470.9872 492.4822 508.6699 520.7473 538.8178 556.4358 592.7274 597.7724 602.8916 623.2017 630.8661 650.6434 667.3559 667.7896 699.2278 719.2066 733.4080 735.8206 754.8474 760.4905 775.6647 789.1113 791.1446 805.5630 835.8864 853.4700 894.0965 906.8393 918.4754 928.9256 962.0989 970.6884 973.6839 974.1276 990.4982 1000.7304 1007.1621 1028.6256 1031.5497 1051.1037 1051.6182 1062.2895 1076.1069 1083.9275 1101.7813 1122.7802 1128.7895 1139.0333 1159.1439 1173.9896 1176.4140 1192.5970 1206.2087 1214.8932 1238.7597 1247.3969 1261.2232 1264.6222 1290.8449 1297.9570 1299.8209 1317.5962 1317.6965 1333.0814 1336.4720 1345.9395 1360.1520 1371.9325 1376.9788 1387.4205 1397.6530 1419.9828 1433.4910 1435.4698 1441.1637 1447.7142 1449.9501 1459.5845 1462.2363 1471.0509 1472.9569 1557.3729 1570.9141 1580.3299 1597.2766 1603.2001 1608.3415 1626.7061 1628.1379 2816.7979 2850.3826 2890.0705 2992.9062 3002.7834 3018.8639 3023.7258 3069.0212 3092.3391 3103.4479 3134.6133 3137.9043 3145.6558 3150.6988 3161.6264 3173.1193 3173.9843 3374.6177 3486.8521 3537.4839 3690.2184</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">5.8377 4.4699 4.7943 6.1935 5.5122 6.0259 5.6232 4.6396 4.6829 5.4242 4.6161 5.2077 4.6245 2.8929 4.1133 4.3309 5.8578 2.1306 3.3246 5.2082 2.9006 5.4428 6.7837 4.4509 1.4314 1.2693 2.0820 2.1999 6.9214 3.8930 2.8205 4.0267 3.5281 3.9286 4.1399 3.8831 3.5767 2.7834 5.1806 4.5583 3.7435 2.2867 5.2643 5.7203 5.7653 4.7927 2.5157 2.2802 1.3085 2.6349 4.6758 3.4149 2.0845 3.2460 1.6604 1.6137 4.4308 1.6245 2.9298 1.6256 2.4355 5.7595 2.7161 1.4371 1.4320 2.1238 1.3504 2.5159 2.2755 2.6778 1.7833 2.2556 1.5825 1.6014 3.1705 2.0479 1.9030 2.8098 2.1924 2.2324 1.0664 2.3740 2.6400 1.1278 1.9012 1.8769 1.5415 2.7561 1.6781 1.5338 2.1741 1.9634 4.9396 1.6659 2.9323 1.4554 1.2404 1.3891 1.4084 9.9655 1.4515 1.8452 1.7101 1.1884 1.2126 2.1234 2.4744 3.1773 1.1752 1.3321 1.5788 1.5743 7.0473 5.7146 6.7375 1.9842 5.4282 5.2165 2.3299 4.2441 1.0707 1.0705 1.0681 1.0665 1.0649 1.0835 1.0907 1.0888 1.0983 1.0974 1.0892 1.0862 1.0912 1.0900 1.0952 1.1000 1.1005 1.0763 1.0750 1.0456 1.1026</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0008 0.0019 0.0026 0.0068 0.0103 0.0140 0.0216 0.0208 0.0239 0.0402 0.0463 0.0699 0.0864 0.0671 0.1049 0.1491 0.2569 0.1111 0.1920 0.3160 0.1864 0.3892 0.5156 0.3525 0.1188 0.1113 0.1960 0.2236 0.7160 0.4325 0.3520 0.5263 0.5042 0.5989 0.6614 0.6642 0.6525 0.5762 1.0907 0.9762 0.8566 0.5362 1.3130 1.5010 1.5148 1.3806 0.7667 0.7226 0.4174 0.8846 1.5933 1.2105 0.7648 1.1970 0.6348 0.6643 1.9016 0.7651 1.4196 0.8080 1.2382 3.1410 1.5079 0.8027 0.8006 1.2276 0.7968 1.5037 1.4185 1.6788 1.1608 1.4697 1.0521 1.0926 2.1947 1.4647 1.4135 2.1094 1.6759 1.7672 0.8659 1.9357 2.2123 0.9667 1.6533 1.6969 1.4132 2.5830 1.5812 1.5058 2.1580 1.9544 5.0525 1.7042 3.0702 1.5316 1.3240 1.5141 1.5618 11.1327 1.6462 2.1237 2.0317 1.4388 1.4722 2.5985 3.0555 3.9357 1.4752 1.6781 2.0130 2.0125 10.0707 8.3089 9.9139 2.9826 8.2202 7.9503 3.6325 6.6285 5.0053 5.1244 5.2563 5.6287 5.6574 5.8180 5.8753 6.0425 6.1877 6.2274 6.3054 6.3013 6.3617 6.3752 6.4503 6.5253 6.5321 7.2215 7.7009 7.7091 8.8466</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">1.3356 0.7224 1.2832 2.0714 0.2934 1.8047 4.7384 6.8805 5.2483 2.8630 1.4137 1.4543 0.5917 3.0296 1.6515 3.1118 2.7119 11.3394 17.1270 12.1494 12.9661 1.3689 6.3443 30.8398 176.1348 30.7084 46.4924 15.0775 1.6235 3.8296 5.4478 4.1427 8.4509 8.0642 3.5135 1.4286 22.9329 6.2877 7.8056 2.2187 7.6463 28.6573 17.9034 2.0764 18.4915 3.3394 18.6679 90.8277 58.0418 18.0409 0.5206 26.3126 15.1920 20.0401 50.3840 0.0671 10.9858 0.2868 12.5968 6.0170 1.5145 7.4087 24.6731 0.0544 0.8659 7.1086 0.9351 127.3572 23.1286 9.7683 5.8899 0.2856 25.3534 80.0555 5.7857 31.5891 72.8304 33.3583 102.0841 123.7358 2.7328 11.8308 3.8593 21.1180 62.2054 79.7323 7.7453 178.3267 9.1178 25.2569 26.9391 4.0598 49.2420 68.7922 191.6724 32.2885 1.2731 9.4154 5.2462 10.8151 19.0803 41.4477 114.3938 49.8034 1.8933 36.4914 6.7194 246.7875 22.7520 27.4658 4.8011 51.6796 34.8331 35.9888 23.4608 246.8539 123.1808 271.2372 68.7027 231.3381 95.5653 67.0577 53.2623 30.5976 49.4827 15.2765 67.9817 11.4007 20.9937 3.1985 3.6064 2.4864 12.0098 8.1118 4.7616 28.2487 15.4090 21.6783 31.7779 18.7243 19.8859</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
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                  <bond atomRefs2="a8 a44" order="S"/>
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                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.24899999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21N7O2/c20-19(21)25-10-8-24(9-11-25)12-16(27)26-15-6-2-1-4-13(15)18(28)23-14-5-3-7-22-17(14)26/h1-7,20,23H,8-12,21H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
