<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148424</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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="2.4994"
                        y3="-1.1243"
                        z3="0.0282"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.6522"
                        y3="-2.8461"
                        z3="0.1011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.0566"
                        y3="-3.2629"
                        z3="0.7282"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.7323"
                        y3="2.2314"
                        z3="0.5097"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.0813"
                        y3="-5.1219"
                        z3="0.6802"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.2143"
                        y3="4.6908"
                        z3="0.5655"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.0014"
                        y3="3.7982"
                        z3="2.1686"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.9500"
                        y3="-3.1101"
                        z3="-0.2061"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.6399"
                        y3="-0.1612"
                        z3="-1.2237"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-6.3197"
                        y3="3.8804"
                        z3="0.9462"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.8663"
                        y3="1.1385"
                        z3="-0.0017"/>
                  <atom elementType="C"
                        id="a12"
                        x3="8.3739"
                        y3="1.0524"
                        z3="0.2533"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.1232"
                        y3="-0.1656"
                        z3="0.2969"/>
                  <atom elementType="C"
                        id="a14"
                        x3="9.1277"
                        y3="2.3322"
                        z3="-0.1148"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.6297"
                        y3="-0.0307"
                        z3="0.0036"/>
                  <atom elementType="C"
                        id="a16"
                        x3="10.6341"
                        y3="2.1656"
                        z3="0.0911"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.8740"
                        y3="-1.3095"
                        z3="0.3363"/>
                  <atom elementType="C"
                        id="a18"
                        x3="11.3930"
                        y3="3.4207"
                        z3="-0.3089"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.6709"
                        y3="-2.1919"
                        z3="0.2712"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.2858"
                        y3="-1.8807"
                        z3="-0.0854"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.2885"
                        y3="-0.7419"
                        z3="-0.6002"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.6681"
                        y3="-1.0259"
                        z3="-0.7390"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.8385"
                        y3="-2.3179"
                        z3="-0.2991"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.1878"
                        y3="0.5577"
                        z3="-0.2819"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.2309"
                        y3="1.5360"
                        z3="-0.5447"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.0074"
                        y3="-4.4333"
                        z3="0.2650"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.8463"
                        y3="1.9200"
                        z3="-1.7133"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.6783"
                        y3="3.0683"
                        z3="0.0090"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.7864"
                        y3="2.9151"
                        z3="-1.3538"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.4114"
                        y3="-4.9837"
                        z3="0.2188"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.6974"
                        y3="1.4150"
                        z3="-1.0499"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.4458"
                        y3="1.9462"
                        z3="0.6102"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.7833"
                        y3="0.2154"
                        z3="-0.3262"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.5473"
                        y3="0.8192"
                        z3="1.3111"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.5457"
                        y3="-0.9764"
                        z3="-0.3086"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.2714"
                        y3="-0.4360"
                        z3="1.3492"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.9269"
                        y3="2.5852"
                        z3="-1.1630"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.7581"
                        y3="3.1647"
                        z3="0.4956"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.2027"
                        y3="0.8010"
                        z3="0.5781"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.4714"
                        y3="0.2220"
                        z3="-1.0523"/>
                  <atom elementType="H"
                        id="a41"
                        x3="10.8426"
                        y3="1.9370"
                        z3="1.1428"/>
                  <atom elementType="H"
                        id="a42"
                        x3="11.0010"
                        y3="1.3210"
                        z3="-0.5037"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.9812"
                        y3="-1.5418"
                        z3="1.4024"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.2706"
                        y3="-2.1434"
                        z3="-0.2547"/>
                  <atom elementType="H"
                        id="a45"
                        x3="11.0718"
                        y3="4.2802"
                        z3="0.2881"/>
                  <atom elementType="H"
                        id="a46"
                        x3="12.4671"
                        y3="3.2804"
                        z3="-0.1521"/>
                  <atom elementType="H"
                        id="a47"
                        x3="11.2320"
                        y3="3.6566"
                        z3="-1.3657"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.2187"
                        y3="0.1807"
                        z3="-0.8464"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.8183"
                        y3="-2.6792"
                        z3="-0.5148"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.8806"
                        y3="0.4564"
                        z3="0.7771"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.6472"
                        y3="1.5351"
                        z3="-2.7035"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.4563"
                        y3="3.4503"
                        z3="-2.0119"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.7873"
                        y3="-4.9542"
                        z3="-0.8078"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.0627"
                        y3="-4.3873"
                        z3="0.8639"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.4158"
                        y3="-6.0197"
                        z3="0.5685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 3 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2298999999997</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/C20H25N3O7/c1-3-4-5-6-7-8-11-28-20(25)17-12-16(19(30-17)22-14(2)24)21-13-15-9-10-18(29-15)23(26)27/h9-10,12-13,22H,3-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,30,16,14,12,11,13,15,27,29,17,21,24,26,25,22,20,28,23,19,9,8,10,5,3,6,7,1,4,2/E:(26,27)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1,27.1/rA:55OOO1OO1O1O1NN2NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s11;s11;s12;s13;s14;s1s15;s16;s1s3;s2s19;s20;s9s21;s2s8s22;s9;s4s24;s5s8;s25;s4s10;s27s28;s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s8;s24;s27;s29;s30;s30;s30;/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-26445.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=000148424.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000148424</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">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 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 3 4 4 5 6 7 8 8 8 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 21 21 22 24 24 25 26 27 27 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">17 19 20 23 19 25 28 26 10 10 23 26 49 22 24 28 12 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 43 44 45 46 47 20 21 22 48 23 25 50 27 30 29 51 29 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4208 1.373 1.3589 1.3588 1.2266 1.3589 1.3587 1.2265 1.2657 1.2658 1.3681 1.4057 1.0173 1.3882 1.3054 1.3962 1.5314 1.5304 1.0971 1.0971 1.5302 1.0973 1.097 1.528 1.0966 1.0965 1.5295 1.0968 1.0965 1.5222 1.0973 1.0972 1.5203 1.0963 1.0962 1.0964 1.0963 1.0947 1.0945 1.0947 1.4637 1.3754 1.4154 1.0812 1.3754 1.454 1.1073 1.3754 1.5087 1.4154 1.0809 1.3756 1.0809 1.0937 1.0936 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">17 20 25 23 23 26 22 6 6 7 12 12 12 13 13 31 11 11 11 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 1 1 1 15 15 43 16 16 16 45 45 46 1 1 3 2 2 19 20 20 22 9 9 21 2 2 8 9 9 25 4 4 24 5 5 8 25 25 29 4 4 10 27 27 28 26 26 26 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 4 8 8 8 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">19 23 28 26 49 49 24 7 28 28 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 15 43 44 43 44 44 45 46 47 46 47 47 3 20 20 19 21 21 22 48 48 21 23 23 8 22 22 25 50 50 24 27 27 8 30 30 29 51 51 10 29 29 28 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">116.3624 106.6211 106.6284 126.9426 115.3121 117.7453 112.6416 120.6485 119.6851 119.6664 113.429 108.9537 109.0165 109.0516 109.4162 106.7575 113.4447 108.7989 109.1548 109.0946 109.3832 106.7459 111.2183 109.5871 109.375 109.6256 109.7597 107.1866 111.2036 109.4277 109.5747 109.5166 109.8616 107.1676 111.6615 110.2896 110.2477 109.216 109.4023 105.851 111.4878 109.8267 109.908 109.2463 109.0404 107.23 108.8687 109.4554 109.4042 109.9982 109.9735 109.1263 110.9928 110.2648 111.0074 108.0872 108.3083 108.0742 123.7169 111.2577 125.0254 117.9502 110.5709 131.4789 106.1154 126.5741 127.3105 126.2723 127.594 106.1337 117.657 110.5589 131.7841 122.7685 121.5459 115.6857 117.9531 110.5652 131.4817 127.6694 120.5454 111.785 106.1211 126.6209 127.258 115.5169 110.5604 133.9226 106.1249 127.2388 126.6363 109.8009 109.7056 109.8523 109.53 108.9282 109.0046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">19 19 19 17 17 23 23 20 20 28 28 25 25 26 26 49 49 23 23 49 49 24 24 22 22 6 6 7 7 13 13 13 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 1 1 3 3 2 2 19 19 20 20 48 48 9 9 21 21 9 9 50 50 4 4 24 24 5 5 5 8 8 8 25 25 51 51 4 4 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">17 17 17 19 19 20 20 23 23 25 25 28 28 23 23 23 23 26 26 26 26 22 22 24 24 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 30 30 30 30 30 30 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">15 43 44 3 20 19 21 8 22 24 27 10 29 2 22 2 22 5 30 5 30 21 23 25 50 4 29 4 29 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 1 43 44 1 43 44 1 43 44 45 46 47 45 46 47 45 46 47 2 21 2 21 22 48 22 48 9 23 9 23 2 8 2 8 4 27 4 27 29 51 29 51 53 54 55 53 54 55 28 52 28 52 27 52 27 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">179.9938 -59.7396 59.7881 0.0046 -179.9667 179.9822 0.003 179.9966 -0.0014 -179.9906 0.0126 -179.9657 -0.0089 0.0037 -179.9989 179.9812 -0.0214 0.1234 179.9975 -179.8536 0.0205 -90.0085 89.9778 179.9626 -0.0189 179.9563 0.0125 -0.0952 179.961 176.9637 55.3438 -60.7883 55.2979 -66.322 177.5459 -60.8576 177.5225 61.3904 -179.0486 -57.6777 59.5544 -57.4376 63.9333 -178.8346 58.9951 -179.634 -62.4019 -177.0512 -55.9332 61.2993 -55.5968 65.5213 -177.2463 60.8276 -178.0543 -60.8219 -178.3101 -56.6821 59.8539 60.3415 -178.0306 -61.4945 -57.1381 64.4898 -178.9741 178.4394 -60.3284 57.4116 57.3735 178.6057 -63.6543 -60.0785 61.1538 178.8938 -179.3515 60.7177 -59.4983 58.402 -61.5288 178.2552 -57.0293 -176.9601 62.824 60.1557 179.9013 -60.3598 -61.414 58.3317 178.0705 -178.3116 -58.5659 61.1729 179.997 -0.0289 0.0262 -179.9998 -0.0034 179.9817 -179.9789 0.0063 179.9911 0.0024 0.0061 -179.9826 -179.9892 0.0133 -0.0007 -179.9982 -179.9678 0.0282 0.0147 -179.9893 -0.0113 179.9911 179.9924 -0.0051 -121.2441 118.3341 -1.4725 58.8716 -61.5502 178.6432 0.0056 179.9884 -179.9969 -0.0141 0.002 -179.9809 179.9479 -0.0351</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">293</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 26565 NPrTT= 136165 LenC2= 16158 LenP2D= 48107.</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= 350 RedAO= T EigKep= 9.16D-04 NBF= 350</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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 17 out of a maximum of 293</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="159">0.00282 0.00352 0.00364 0.00371 0.00379 0.00410 0.00473 0.00498 0.00650 0.01077 0.01226 0.01407 0.01501 0.01642 0.01743 0.01868 0.01895 0.01923 0.01997 0.02049 0.02051 0.02068 0.02139 0.02170 0.02244 0.02260 0.02317 0.02336 0.02869 0.03140 0.03447 0.03459 0.03471 0.03476 0.03549 0.03564 0.03659 0.03879 0.04795 0.04807 0.04813 0.04840 0.04865 0.04904 0.05407 0.05421 0.05544 0.05614 0.06111 0.07151 0.07460 0.08259 0.08304 0.08414 0.08427 0.08465 0.08469 0.09748 0.11058 0.12137 0.12188 0.12266 0.12270 0.12294 0.12305 0.13592 0.14950 0.15383 0.15823 0.15987 0.16000 0.16000 0.16001 0.16005 0.16023 0.16090 0.16336 0.19373 0.20637 0.21878 0.21897 0.21911 0.21917 0.21941 0.21952 0.22071 0.22168 0.22800 0.23062 0.23867 0.24486 0.24844 0.24929 0.24990 0.25000 0.25002 0.25002 0.25008 0.25043 0.25263 0.25284 0.26746 0.28798 0.29309 0.29409 0.29438 0.29549 0.30050 0.30203 0.30588 0.31925 0.32898 0.33564 0.33984 0.33986 0.33995 0.34004 0.34010 0.34022 0.34048 0.34064 0.34072 0.34086 0.34092 0.34099 0.34104 0.34247 0.34276 0.34301 0.34372 0.34404 0.34445 0.34926 0.35865 0.35890 0.35945 0.36681 0.38259 0.40028 0.41325 0.43026 0.44293 0.44701 0.45031 0.45997 0.46513 0.47967 0.49265 0.49722 0.50457 0.51221 0.51904 0.52312 0.53178 0.66641 0.77470 0.79287 0.91335 0.92567</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20295164D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00059937 0.00000026</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000050 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="283">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 R53 R54 R55 R56 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 A90 A91 A92 A93 A94 A95 A96 A97 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</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">0.000102 0.000014 0.002930 0.000599</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.816554e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 3 4 4 5 6 7 8 8 8 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 21 21 22 24 24 25 26 27 27 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">17 19 20 23 19 25 28 26 10 10 23 26 49 22 24 28 12 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 43 44 45 46 47 20 21 22 48 23 25 50 27 30 29 51 29 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4954 1.4024 1.4382 1.3753 1.2524 1.4154 1.3964 1.2528 1.3012 1.2932 1.3753 1.4227 1.0289 1.386 1.3215 1.4329 1.5453 1.5451 1.11 1.11 1.5452 1.1102 1.1102 1.5472 1.1098 1.1098 1.546 1.1103 1.1103 1.5276 1.1072 1.1072 1.5438 1.1093 1.1093 1.1059 1.106 1.1065 1.1056 1.1065 1.4681 1.3841 1.4489 1.0871 1.4191 1.44 1.1042 1.4069 1.5246 1.4273 1.0868 1.3953 1.0867 1.1058 1.1059 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">17 20 25 23 23 26 22 6 6 7 12 12 12 13 13 31 11 11 11 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 1 1 1 15 15 43 16 16 16 45 45 46 1 1 3 2 2 19 20 20 22 9 9 21 2 2 8 9 9 25 4 4 24 5 5 8 25 25 29 4 4 10 27 27 28 26 26 26 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 4 8 8 8 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">19 23 28 26 49 49 24 7 28 28 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 15 43 44 43 44 44 45 46 47 46 47 47 3 20 20 19 21 21 22 48 48 21 23 23 8 22 22 25 50 50 24 27 27 8 30 30 29 51 51 10 29 29 28 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">115.5938 105.6704 105.7456 129.6774 111.2895 119.033 122.3039 125.301 115.8293 118.8698 113.4024 109.2361 109.2442 109.2308 109.2295 106.2491 113.0838 109.3508 109.3649 109.281 109.2764 106.2552 112.3491 109.2732 109.266 109.6776 109.7135 106.3819 113.369 109.3262 109.3257 109.1845 109.179 106.2066 112.0243 109.7486 109.7206 109.1297 109.1221 106.9603 112.9516 109.1527 109.1524 109.5569 109.5632 106.2413 106.7865 108.4082 108.3756 112.4728 112.4391 108.2115 110.9945 111.5324 110.9983 107.7833 107.5767 107.783 124.4355 108.8367 126.7278 116.5662 110.0736 133.3601 107.2689 124.1557 128.5754 134.7256 119.6528 105.6216 123.3315 111.3654 125.3031 120.4656 123.8643 115.6701 115.6564 109.2841 135.0595 122.6759 124.6416 112.6825 107.4771 125.0024 127.5205 118.1964 111.1769 130.6267 106.3163 128.3513 125.3324 111.2956 111.162 108.6374 108.0892 108.8328 108.7661</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="129">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">19 19 19 17 17 23 23 20 20 28 28 25 25 26 26 49 49 23 23 49 49 24 24 22 22 6 6 7 7 13 13 13 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 1 1 3 3 2 2 19 19 20 20 48 48 9 9 21 21 9 9 50 50 4 4 24 24 5 5 5 8 8 8 25 25 51 51 4 4 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 1 1 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">17 17 17 19 19 20 20 23 23 25 25 28 28 23 23 23 23 26 26 26 26 22 22 24 24 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 30 30 30 30 30 30 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">15 43 44 3 20 19 21 8 22 24 27 10 29 2 22 2 22 5 30 5 30 21 23 25 50 4 29 4 29 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 1 43 44 1 43 44 1 43 44 45 46 47 45 46 47 45 46 47 2 21 2 21 22 48 22 48 9 23 9 23 2 8 2 8 4 27 4 27 29 51 29 51 53 54 55 53 54 55 28 52 28 52 27 52 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-179.3575 -57.9456 59.2889 0.1529 -179.8289 -179.9442 -0.0411 -179.9599 0.0406 180.0019 -0.005 179.9879 -0.0082 0.1845 -179.816 -179.8926 0.1068 -0.0373 179.8929 -179.955 -0.0249 -0.002 179.9688 179.9694 -0.0357 -179.984 0.0113 0.0159 -179.9888 -179.8598 58.1272 -57.8426 58.0577 -63.9552 -179.9251 -57.7731 -179.7861 64.2441 -179.7115 -57.7432 58.2796 -57.6261 64.3422 -179.635 58.1937 -179.838 -63.8152 -179.8854 -57.8196 58.0562 -57.8334 64.2324 -179.8917 58.0478 -179.8865 -64.0106 -179.7613 -58.3738 58.8804 58.5006 179.888 -62.8578 -58.007 63.3804 -179.3654 -179.9281 -57.7942 57.9301 57.9272 -179.9389 -64.2146 -57.7881 64.3458 -179.9299 -179.6396 61.5619 -60.9002 58.6174 -60.1811 177.3568 -57.9373 -176.7357 60.8021 59.8069 -179.9881 -59.7811 -62.1 58.105 178.312 -178.2821 -58.0771 62.1299 -179.6365 0.4887 0.3822 -179.4927 0.0259 -179.9655 179.9067 -0.0847 179.9727 -0.001 -0.0364 179.9899 -180.0041 -0.0036 -0.0256 179.9749 179.9849 -0.0059 -0.0104 179.9988 0.0159 179.9982 -179.9929 -0.0105 -120.9028 118.5503 -1.0944 59.1686 -61.3782 178.9771 -0.0203 -180.0009 -180.0021 0.0173 0.0179 179.9992 -179.9776</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.4994"
                                 y3="-1.1243"
                                 z3="0.0282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.6522"
                                 y3="-2.8461"
                                 z3="0.1011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.0566"
                                 y3="-3.2629"
                                 z3="0.7282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.7323"
                                 y3="2.2314"
                                 z3="0.5097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.0813"
                                 y3="-5.1219"
                                 z3="0.6802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.2143"
                                 y3="4.6908"
                                 z3="0.5655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.0014"
                                 y3="3.7982"
                                 z3="2.1686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.9500"
                                 y3="-3.1101"
                                 z3="-0.2061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.6399"
                                 y3="-0.1612"
                                 z3="-1.2237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-6.3197"
                                 y3="3.8804"
                                 z3="0.9462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.8663"
                                 y3="1.1385"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="8.3739"
                                 y3="1.0524"
                                 z3="0.2533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.1232"
                                 y3="-0.1656"
                                 z3="0.2969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="9.1277"
                                 y3="2.3322"
                                 z3="-0.1148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.6297"
                                 y3="-0.0307"
                                 z3="0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="10.6341"
                                 y3="2.1656"
                                 z3="0.0911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.8740"
                                 y3="-1.3095"
                                 z3="0.3363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="11.3930"
                                 y3="3.4207"
                                 z3="-0.3089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.6709"
                                 y3="-2.1919"
                                 z3="0.2712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.2858"
                                 y3="-1.8807"
                                 z3="-0.0854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.2885"
                                 y3="-0.7419"
                                 z3="-0.6002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.6681"
                                 y3="-1.0259"
                                 z3="-0.7390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.8385"
                                 y3="-2.3179"
                                 z3="-0.2991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.1878"
                                 y3="0.5577"
                                 z3="-0.2819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.2309"
                                 y3="1.5360"
                                 z3="-0.5447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.0074"
                                 y3="-4.4333"
                                 z3="0.2650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.8463"
                                 y3="1.9200"
                                 z3="-1.7133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.6783"
                                 y3="3.0683"
                                 z3="0.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.7864"
                                 y3="2.9151"
                                 z3="-1.3538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.4114"
                                 y3="-4.9837"
                                 z3="0.2188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.6974"
                                 y3="1.4150"
                                 z3="-1.0499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.4458"
                                 y3="1.9462"
                                 z3="0.6102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.7833"
                                 y3="0.2154"
                                 z3="-0.3262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.5473"
                                 y3="0.8192"
                                 z3="1.3111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.5457"
                                 y3="-0.9764"
                                 z3="-0.3086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.2714"
                                 y3="-0.4360"
                                 z3="1.3492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.9269"
                                 y3="2.5852"
                                 z3="-1.1630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.7581"
                                 y3="3.1647"
                                 z3="0.4956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.2027"
                                 y3="0.8010"
                                 z3="0.5781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.4714"
                                 y3="0.2220"
                                 z3="-1.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="10.8426"
                                 y3="1.9370"
                                 z3="1.1428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="11.0010"
                                 y3="1.3210"
                                 z3="-0.5037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.9812"
                                 y3="-1.5418"
                                 z3="1.4024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.2706"
                                 y3="-2.1434"
                                 z3="-0.2547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="11.0718"
                                 y3="4.2802"
                                 z3="0.2881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="12.4671"
                                 y3="3.2804"
                                 z3="-0.1521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="11.2320"
                                 y3="3.6566"
                                 z3="-1.3657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.2187"
                                 y3="0.1807"
                                 z3="-0.8464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.8183"
                                 y3="-2.6792"
                                 z3="-0.5148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.8806"
                                 y3="0.4564"
                                 z3="0.7771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.6472"
                                 y3="1.5351"
                                 z3="-2.7035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.4563"
                                 y3="3.4503"
                                 z3="-2.0119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.7873"
                                 y3="-4.9542"
                                 z3="-0.8078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.0627"
                                 y3="-4.3873"
                                 z3="0.8639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.4158"
                                 y3="-6.0197"
                                 z3="0.5685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 3 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.2298999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N3O7/c1-3-4-5-6-7-8-11-28-20(25)17-12-16(19(30-17)22-14(2)24)21-13-15-9-10-18(29-15)23(26)27/h9-10,12-13,22H,3-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,30,16,14,12,11,13,15,27,29,17,21,24,26,25,22,20,28,23,19,9,8,10,5,3,6,7,1,4,2/E:(26,27)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1,27.1/rA:55OOO1OO1O1O1NN2NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s11;s11;s12;s13;s14;s1s15;s16;s1s3;s2s19;s20;s9s21;s2s8s22;s9;s4s24;s5s8;s25;s4s10;s27s28;s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s8;s24;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1445749 0.0405793 0.0326822</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-18.75272 -18.75220 -14.23823 -14.07070 -14.05553 -10.05105 -10.02850 -10.02414 -10.02255 -10.02029 -10.00257 -9.97606 -9.97392 -9.96610 -9.95995 -9.94523 -9.92923 -9.91033 -9.89235 -9.88998 -9.88428 -9.88123 -9.88077 -9.88020 -9.87244 -1.16166 -1.12021 -1.08291 -1.02608 -0.98437 -0.98292 -0.94360 -0.92297 -0.89787 -0.82013 -0.80796 -0.77047 -0.74557 -0.73632 -0.72032 -0.71374 -0.69543 -0.68008 -0.64585 -0.63266 -0.62018 -0.61295 -0.59732 -0.57266 -0.55978 -0.55150 -0.53383 -0.52508 -0.52302 -0.52084 -0.51351 -0.51208 -0.50823 -0.49042 -0.47319 -0.46440 -0.46083 -0.45926 -0.45048 -0.44609 -0.44119 -0.43046 -0.42959 -0.42427 -0.41986 -0.41889 -0.40462 -0.40054 -0.39051 -0.38112 -0.37804 -0.37734 -0.37492 -0.36207 -0.36090 -0.35637 -0.35623 -0.34510 -0.33947 -0.32629 -0.32312 -0.31968 -0.31861 -0.31124 -0.29722 -0.29519 -0.29312 -0.29216 -0.28133 -0.28045 -0.28033 -0.27970 -0.27487 -0.26848 -0.26092 -0.25525 -0.24858 -0.24849 -0.22609 -0.21605 -0.19723</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.16379 -0.11933 -0.08188 -0.03787 -0.03477 -0.00022 0.02006 0.02186 0.03837 0.05034 0.06432 0.07321 0.07705 0.08141 0.08317 0.08733 0.09241 0.09461 0.09660 0.10075 0.10601 0.11107 0.11976 0.12120 0.12236 0.12906 0.13964 0.14218 0.14585 0.15128 0.15455 0.15704 0.16105 0.16381 0.16727 0.16818 0.17046 0.17384 0.17910 0.18398 0.18680 0.19359 0.19741 0.20289 0.20378 0.20662 0.20802 0.21421 0.21816 0.22066 0.22592 0.23175 0.23201 0.23351 0.23559 0.23931 0.24246 0.24566 0.24831 0.25199 0.25517 0.26356 0.26432 0.26590 0.27082 0.27695 0.27941 0.28022 0.28651 0.28688 0.29263 0.29769 0.30112 0.30505 0.30794 0.31024 0.31170 0.31609 0.32158 0.32414 0.32586 0.33353 0.33715 0.34327 0.35746 0.36150 0.36517 0.36952 0.37472 0.37663 0.38029 0.38518 0.38912 0.39067 0.40055 0.41232 0.42217 0.43046 0.43487 0.43854 0.44654 0.44850 0.45225 0.46675 0.47733 0.48747 0.49002 0.49097 0.50250 0.50864 0.51102 0.51578 0.52289 0.52884 0.53045 0.53244 0.53724 0.54126 0.54535 0.55029 0.55843 0.57028 0.57284 0.58456 0.58658 0.59864 0.60834 0.62327 0.63045 0.63641 0.64410 0.67946 0.69463 0.69533 0.70445 0.70891 0.71395 0.72869 0.73624 0.74457 0.74996 0.75807 0.77164 0.78956 0.79397 0.79776 0.81042 0.82386 0.83223 0.83636 0.85017 0.85708 0.86123 0.87685 0.87913 0.89225 0.89706 0.91053 0.92112 0.93905 0.94707 0.95067 0.96119 0.96754 0.98217 0.98800 0.99044 0.99276 1.00450 1.01527 1.02033 1.02409 1.04962 1.05222 1.05695 1.07141 1.08144 1.09535 1.10484 1.10966 1.11933 1.13288 1.13937 1.16071 1.16674 1.17334 1.17814 1.18905 1.20193 1.23712 1.23973 1.25326 1.28950 1.29425 1.30393 1.32477 1.33582 1.33817 1.41238 1.42928 1.48735 1.52169 1.56770 1.64171 1.69006 1.70435 1.75158 1.76393 1.79804 22.26057 22.34392 22.37130 22.40652 22.42963 22.48663 22.50457 22.54112 22.57465 22.58078 22.59904 22.60789 22.61665 22.64152 22.65461 22.67907 22.68519 22.69139 22.69909 22.75197 31.31308 31.47172 31.50274 41.44359 41.45947 41.50749 41.52856 41.53358 41.55366 41.56016</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="350">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.0167 -217.4107 -179.0709</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 y3="3.862788"
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                                 y3="-2.547176"
                                 z3="0.012813">
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                                 id="a20"
                                 x3="0.32593"
                                 y3="-2.175863"
                                 z3="-0.039809">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="-0.337161"
                                 y3="-0.962775"
                                 z3="-0.10667">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a22"
                                 x3="-1.757097"
                                 y3="-1.249725"
                                 z3="-0.134791">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="-2.663905"
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                           </atom>
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                                 y3="1.604125"
                                 z3="-0.312686">
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                                 z3="-0.031696">
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                                 y3="1.289371"
                                 z3="-0.339219">
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                                 y3="3.534563"
                                 z3="-0.420574">
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                              </property>
                           </atom>
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                                 x3="-6.181794"
                                 y3="2.519323"
                                 z3="-0.408202">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-5.151033"
                                 z3="-0.056239">
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                                 y3="1.708021"
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                           </atom>
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                                 id="a33"
                                 x3="8.750025"
                                 y3="0.515218"
                                 z3="-0.785519">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="8.718984"
                                 y3="0.529858"
                                 z3="0.990448">
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                              </property>
                           </atom>
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                                 id="a35"
                                 x3="6.551397"
                                 y3="-0.846152"
                                 z3="-0.805905">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="6.512751"
                                 y3="-0.823509"
                                 z3="0.970646">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.690789"
                                 y3="3.051421"
                                 z3="-0.806118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.662825"
                                 y3="3.064538"
                                 z3="0.96951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.271547"
                                 y3="0.378458"
                                 z3="0.904551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.311041"
                                 y3="0.347838"
                                 z3="-0.874338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="10.910454"
                                 y3="1.895399"
                                 z3="1.012444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="10.938544"
                                 y3="1.884334"
                                 z3="-0.762009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.246124"
                                 y3="-2.155847"
                                 z3="0.956128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.295179"
                                 y3="-2.190178"
                                 z3="-0.834746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="10.884297"
                                 y3="4.443331"
                                 z3="1.001803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="12.312967"
                                 y3="3.80963"
                                 z3="0.135103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="10.912242"
                                 y3="4.432539"
                                 z3="-0.783485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.159697"
                                 y3="0.003858"
                                 z3="-0.131515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.854266"
                                 y3="-2.746752"
                                 z3="-0.134457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.936664"
                                 y3="1.431595"
                                 z3="-0.244819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.870083"
                                 y3="0.282954"
                                 z3="-0.311429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.257472"
                                 y3="2.669254"
                                 z3="-0.444685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.225409"
                                 y3="-4.774662"
                                 z3="-0.971379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.263546"
                                 y3="-4.731399"
                                 z3="0.81793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.819281"
                                 y3="-6.246256"
                                 z3="-0.030893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 3 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.2298999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N3O7/c1-3-4-5-6-7-8-11-28-20(25)17-12-16(19(30-17)22-14(2)24)21-13-15-9-10-18(29-15)23(26)27/h9-10,12-13,22H,3-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,30,16,14,12,11,13,15,27,29,17,21,24,26,25,22,20,28,23,19,9,8,10,5,3,6,7,1,4,2/E:(26,27)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1,27.1/rA:55OOO1OO1O1O1NN2NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s11;s11;s12;s13;s14;s1s15;s16;s1s3;s2s19;s20;s9s21;s2s8s22;s9;s4s24;s5s8;s25;s4s10;s27s28;s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s8;s24;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1177454 0.0433755 0.0317559</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= 306 306 306 306 306 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 26565 NPrTT= 136165 LenC2= 15899 LenP2D= 47198.</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= 350 RedAO= T EigKep= 1.01D-03 NBF= 350</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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= 55 MxSgA2= 55.</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">-1465.15126047129</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.14536603093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005894440357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.46008318384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.685282847093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.37398872692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.913905543081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.11041517830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.263573548620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.90332357233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.792908394026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.90706262968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003739057355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.93253572256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025473092883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94602732503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013491602465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94877261159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002745286558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94922662394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000454012350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94931804278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091418843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94934717763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029134849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94936871471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021537077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94938065949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011944783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94938534906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004689571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94934925650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036092558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94935337008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004113573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94935126990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002100175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94935358493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002315030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94935368629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94935369799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94935369859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94935369868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.94935369872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1465.94935370</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.461412404480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.599088068590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.084431519735e+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=      390360 IEndB=      390360 NGot=   939524096 MDV=   939273227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939273227 LenY=   939150286</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">-5.91793545e-01 7.98540269e-01 -1.90948618e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024364335 0.023371060 -0.012648758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138517 -0.029529930 0.009707685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014566191 -0.037028826 0.015979108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010554971 -0.003966749 0.034011379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039326005 -0.012963018 0.011740193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026782194 0.020572306 -0.030947639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019199102 -0.012467882 0.034269216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008418876 -0.002647109 -0.000212412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022398442 0.015064667 -0.006085632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008878691 0.011687108 0.015812178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003789942 -0.001920476 0.000932660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005284817 0.001391835 -0.001670816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001856361 0.005032123 -0.001135583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000900966 -0.009305406 0.003006371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005832389 -0.001137015 -0.000179823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367415 0.005056676 -0.001602423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029387461 0.001747208 0.004206649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006624662 0.001384444 0.000481895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024204928 0.012131080 -0.008628047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040745892 0.018163506 0.000807637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008843693 0.012272860 -0.003831157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011845493 -0.001593383 -0.007172112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006952180 -0.008528882 0.001257135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009826834 0.010748309 0.010050508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029301059 -0.030586140 -0.012309195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033230753 0.000493650 -0.006237198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006558394 0.002418569 -0.019839146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689023 0.001298952 -0.007708249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012813949 0.009506504 -0.016288194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005935514 0.000673477 -0.001676384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001714746 0.002691351 -0.007561911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003844983 0.006056887 0.003775560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003648545 -0.006341421 -0.003643861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025457 -0.002352809 0.007574679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003672793 -0.006222406 -0.003616425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625708 -0.002955120 0.007553669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001428127 0.002719878 -0.007496642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002295708 0.006966056 0.003740445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002004104 0.004800172 0.004716158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257923 0.000480097 -0.007027546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000743936 -0.003379315 0.007248046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001312987 -0.007292138 -0.003121224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001766758 -0.004851866 0.006151238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003010605 -0.007544259 -0.000884550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001700282 0.006459278 0.003162398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008022166 0.001848367 0.000111501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000831825 0.002554143 -0.006793136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001934619 0.002526111 -0.001175848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003879939 -0.000058684 -0.001585458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000590256 0.001821356 0.000929598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001923742 -0.002168337 -0.002948640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003092551 0.002885156 -0.001220247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006625977 -0.000323361 -0.006406570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008159696 0.002806651 0.003231732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001186976 -0.002465308 0.001197183</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040745892</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011722503</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00173516596</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00176455818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029392216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00176421355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000344623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00176466658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00176469886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00176478329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00176479117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00176479129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00176479127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1466.00176479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.459340046178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.501466802625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.036999343816e+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=      390360 IEndB=      390360 NGot=   939524096 MDV=   939273227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939273227 LenY=   939150286</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="350">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350</array>
                     <array dataType="xsd:string" dictRef="x:label" size="350">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="350">-18.878893 -18.868727 -18.812284 -18.803354 -18.801308 -18.770672 -18.768346 -14.220740 -14.084654 -14.050404 -10.045049 -10.044076 -10.041540 -10.035439 -10.013981 -9.997292 -9.984813 -9.978070 -9.964405 -9.959684 -9.956819 -9.950040 -9.928760 -9.904839 -9.901012 -9.894202 -9.890199 -9.889001 -9.887813 -9.879861 -1.115519 -1.070098 -1.068342 -1.012500 -0.986188 -0.956013 -0.938079 -0.909857 -0.892864 -0.789278 -0.784667 -0.765898 -0.745881 -0.737018 -0.718236 -0.704479 -0.690870 -0.679911 -0.645711 -0.628919 -0.616569 -0.601025 -0.591035 -0.569019 -0.554378 -0.540196 -0.538239 -0.524785 -0.515344 -0.512881 -0.512459 -0.501128 -0.485776 -0.474521 -0.469304 -0.460682 -0.460398 -0.453985 -0.448327 -0.446595 -0.432102 -0.428407 -0.423208 -0.418119 -0.413126 -0.407103 -0.403561 -0.403264 -0.388015 -0.383336 -0.382425 -0.377269 -0.371891 -0.370933 -0.369439 -0.360698 -0.359901 -0.355825 -0.350016 -0.329261 -0.327077 -0.322518 -0.309099 -0.305912 -0.300180 -0.297328 -0.297106 -0.290136 -0.283082 -0.282161 -0.274876 -0.268304 -0.267741 -0.263058 -0.262473 -0.259920 -0.252357 -0.242010 -0.236997 -0.233427 -0.211422 -0.153385 -0.114906 -0.103398 -0.055017 -0.030617 -0.001097 0.012358 0.012618 0.026741 0.037580 0.046470 0.055050 0.065554 0.068519 0.075459 0.078948 0.079696 0.087773 0.094216 0.098450 0.101681 0.107091 0.109529 0.111875 0.114917 0.122278 0.129134 0.132801 0.136184 0.143860 0.145521 0.148843 0.151431 0.156058 0.157218 0.158440 0.161174 0.165850 0.170603 0.175581 0.176732 0.182833 0.183708 0.191223 0.193998 0.195312 0.200237 0.204225 0.212120 0.214075 0.215504 0.216153 0.220216 0.225573 0.228257 0.231526 0.236164 0.238499 0.239576 0.244836 0.251610 0.256074 0.258459 0.260378 0.261220 0.264278 0.267462 0.268114 0.278187 0.286273 0.292378 0.294606 0.298925 0.301301 0.303484 0.304363 0.307939 0.311079 0.315596 0.318701 0.323084 0.331431 0.333814 0.339271 0.341212 0.343605 0.355948 0.362923 0.364090 0.366027 0.369115 0.375817 0.378704 0.383884 0.387391 0.393994 0.407333 0.416200 0.417179 0.423510 0.430984 0.443025 0.445020 0.455245 0.465113 0.473816 0.474284 0.480951 0.487916 0.491467 0.493714 0.494283 0.495734 0.504437 0.516071 0.522733 0.528356 0.541598 0.545754 0.551656 0.553198 0.559941 0.564483 0.579323 0.587015 0.593388 0.599249 0.612712 0.614754 0.644678 0.652000 0.662743 0.687747 0.689071 0.708880 0.711816 0.714547 0.728779 0.738889 0.748588 0.754197 0.759429 0.762434 0.779523 0.781795 0.784171 0.799498 0.819851 0.828316 0.834193 0.837393 0.846171 0.866164 0.879744 0.890618 0.894121 0.902377 0.911259 0.914919 0.932082 0.948446 0.954195 0.959164 0.970855 0.975305 0.980932 0.990760 0.996547 1.006580 1.009768 1.015128 1.027230 1.042162 1.046879 1.051476 1.083547 1.086813 1.091010 1.098772 1.100367 1.108683 1.123088 1.140369 1.143582 1.157643 1.159202 1.164914 1.176471 1.185564 1.206489 1.222085 1.223276 1.247921 1.257849 1.299063 1.312813 1.322999 1.349952 1.408282 1.455932 1.469704 1.525510 1.558400 1.623183 1.673267 1.705426 1.726456 1.732032 1.762508 22.266185 22.309615 22.381108 22.383880 22.414097 22.472981 22.512150 22.529945 22.567622 22.574475 22.582510 22.606735 22.613689 22.622918 22.640277 22.662254 22.674860 22.680147 22.684348 22.713710 31.328845 31.454880 31.498687 41.446374 41.472669 41.485382 41.508042 41.509651 41.539965 41.543865</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="350">29.115243 29.115154 29.115828 29.117001 29.117274 29.116990 29.117030 22.046902 22.043911 22.046026 15.954540 15.956044 15.958765 15.954830 15.955125 15.954384 15.954237 15.953840 15.954826 15.958840 15.954419 15.953302 15.954749 15.957111 15.958234 15.958123 15.958144 15.958962 15.958262 15.957712 2.449666 2.520571 2.454472 2.490290 2.506275 2.803592 2.806025 2.092653 2.081839 1.954886 1.828333 1.905466 1.646497 1.512450 1.407356 1.665152 1.773125 1.593712 1.572619 1.716309 1.759334 1.658896 1.719548 1.679620 1.825826 1.511540 1.463515 1.356975 1.876053 1.581737 1.354074 2.107524 1.602608 1.839808 1.734874 1.705111 1.353096 1.635701 1.011962 2.359764 1.636589 1.084799 1.029479 1.555399 1.660309 2.112485 1.544289 1.072230 1.493949 1.335728 1.171635 1.218950 2.031662 2.313353 1.467269 1.280755 1.698374 1.866707 1.398354 1.357230 1.580809 1.149322 1.755270 1.876499 1.613739 1.147011 1.196587 1.466191 1.048732 1.177946 1.019278 1.527065 2.456733 2.204188 2.045140 2.220825 1.693929 2.569772 2.444515 2.428775 1.723489 2.307752 1.968217 2.108074 2.142489 2.154240 1.961812 2.085873 2.077126 2.667784 1.891819 2.001395 1.828087 1.887491 2.940103 1.194969 1.426669 1.111175 1.032142 1.517731 1.594384 1.616961 1.489106 1.811571 1.254139 1.841404 1.269920 1.264835 1.234674 1.799297 1.871874 1.175244 1.677595 1.574535 1.180465 1.289148 1.505759 1.417295 1.847924 1.276081 1.657370 0.894035 1.906058 1.198389 1.091848 2.331706 1.186717 1.791180 1.419143 1.966155 1.259452 1.904544 1.208130 1.657816 1.552744 1.206768 1.814895 1.322676 1.489969 1.523382 1.752354 1.489345 1.162747 1.859449 1.525427 1.296718 2.066610 1.881830 1.674761 1.259621 1.917615 1.115415 1.612371 1.204737 1.586632 1.453026 1.128882 1.285486 1.681062 1.651707 1.311396 2.174617 2.013889 1.334657 2.472895 1.338586 2.033144 2.036785 2.220428 1.815221 1.930175 1.441496 2.437117 1.862623 2.144408 1.478942 2.154193 2.088062 2.524088 1.496999 2.339041 2.252449 2.272170 1.541012 2.488191 2.746549 2.235561 1.523782 2.274129 2.683492 2.876055 1.531356 3.121163 3.142349 2.136431 2.502975 2.409356 1.503536 1.784622 2.519851 2.301110 2.348955 2.267348 1.714361 2.460839 2.193981 2.949537 2.706798 2.101967 2.237773 2.597474 2.285641 2.437734 2.590878 2.386378 2.250852 2.524982 2.243201 2.286140 2.472584 2.562234 2.381510 2.542907 2.341337 2.529525 2.672378 2.527207 2.468793 2.806070 2.857547 2.966355 2.724829 2.748625 2.693006 2.927004 2.620308 2.636428 2.751277 2.836566 2.976298 2.758854 2.877058 2.966963 3.100088 2.995791 2.380037 3.031229 2.800584 2.910800 3.065861 3.029050 2.999983 2.530307 2.449778 2.854310 2.718717 2.576489 2.849277 2.616991 2.908059 2.586283 2.696093 3.116272 2.594583 2.580577 2.546254 2.541462 2.619317 2.930037 2.624574 2.859322 2.621748 2.673111 2.855657 3.242670 2.924447 2.821682 3.451584 3.273091 2.961038 3.650551 3.840411 2.897114 4.928110 5.082456 5.061650 5.411386 5.320247 5.292453 5.410932 57.406695 57.407618 57.405462 57.406590 57.410428 57.413795 57.403587 57.411988 57.399362 57.409777 57.387529 57.403668 57.398784 57.394044 57.394537 57.380508 57.375577 57.385580 57.371851 57.388728 80.066837 80.072868 80.067981 105.851785 105.843101 105.844249 105.848014 105.846735 105.840979 105.839078</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.459340046178D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12461.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T02:44:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="350">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </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="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.246279 -0.150767 -0.210204 -0.175394 -0.160421 -0.196790 -0.185474 -0.410799 -0.009157 0.058587 -0.389783 -0.383993 -0.384776 -0.365145 -0.408085 -0.367081 -0.270857 -0.703158 0.147519 0.199018 -0.415400 0.002466 0.265580 -0.384500 0.409972 0.189842 -0.334465 0.265832 -0.325110 -0.818802 0.196811 0.200877 0.193656 0.199509 0.201669 0.200850 0.192324 0.196804 0.214243 0.215143 0.202165 0.201065 0.225291 0.225015 0.212078 0.217967 0.211528 0.298942 0.338450 0.264998 0.300672 0.300162 0.235744 0.236437 0.275223</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2298999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25N3O7/c1-3-4-5-6-7-8-11-28-20(25)17-12-16(19(30-17)22-14(2)24)21-13-15-9-10-18(29-15)23(26)27/h9-10,12-13,22H,3-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,30,16,14,12,11,13,15,27,29,17,21,24,26,25,22,20,28,23,19,9,8,10,5,3,6,7,1,4,2/E:(26,27)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1,27.1/rA:55OOO1OO1O1O1NN2NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s11;s11;s12;s13;s14;s1s15;s16;s1s3;s2s19;s20;s9s21;s2s8s22;s9;s4s24;s5s8;s25;s4s10;s27s28;s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s8;s24;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148424</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H25N3O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.52007"
                        y3="-1.37824"
                        z3="-0.00291"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.62269"
                        y3="-3.25673"
                        z3="-0.02374"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.21465"
                        y3="-3.7072"
                        z3="0.0635"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.93188"
                        y3="3.00978"
                        z3="-0.36326"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.31284"
                        y3="-5.60461"
                        z3="0.03012"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.59931"
                        y3="5.39715"
                        z3="-0.53204"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.31531"
                        y3="5.6990"
                        z3="-0.47933"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.04007"
                        y3="-3.37396"
                        z3="-0.08535"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.90696"
                        y3="-0.47845"
                        z3="-0.19712"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.37539"
                        y3="4.95829"
                        z3="-0.48037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.83804"
                        y3="1.13173"
                        z3="0.06406"/>
                  <atom elementType="C"
                        id="a12"
                        x3="8.38249"
                        y3="1.08801"
                        z3="0.09164"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.18431"
                        y3="-0.26827"
                        z3="0.06757"/>
                  <atom elementType="C"
                        id="a14"
                        x3="9.0284"
                        y3="2.49171"
                        z3="0.09143"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.63916"
                        y3="-0.19616"
                        z3="0.03247"/>
                  <atom elementType="C"
                        id="a16"
                        x3="10.57375"
                        y3="2.45565"
                        z3="0.11613"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.00058"
                        y3="-1.58382"
                        z3="0.04206"/>
                  <atom elementType="C"
                        id="a18"
                        x3="11.20882"
                        y3="3.86279"
                        z3="0.1175"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.74534"
                        y3="-2.54718"
                        z3="0.01281"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.32593"
                        y3="-2.17586"
                        z3="-0.03981"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.33716"
                        y3="-0.96278"
                        z3="-0.10667"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.7571"
                        y3="-1.24973"
                        z3="-0.13479"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.86231"
                        y3="-2.66391"
                        z3="-0.08134"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.87004"
                        y3="0.84157"
                        z3="-0.24809"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.08984"
                        y3="1.60413"
                        z3="-0.31269"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.25351"
                        y3="-4.77953"
                        z3="-0.0317"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.46087"
                        y3="1.28937"
                        z3="-0.33922"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.22465"
                        y3="3.53456"
                        z3="-0.42057"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.18179"
                        y3="2.51932"
                        z3="-0.4082"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.7319"
                        y3="-5.15103"
                        z3="-0.05624"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.50397"
                        y3="1.68898"
                        z3="-0.83597"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.47265"
                        y3="1.70802"
                        z3="0.93957"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.75003"
                        y3="0.51522"
                        z3="-0.78552"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.71898"
                        y3="0.52986"
                        z3="0.99045"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.5514"
                        y3="-0.84615"
                        z3="-0.80591"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.51275"
                        y3="-0.82351"
                        z3="0.97065"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.69079"
                        y3="3.05142"
                        z3="-0.80612"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.66282"
                        y3="3.06454"
                        z3="0.96951"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.27155"
                        y3="0.37846"
                        z3="0.90455"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.31104"
                        y3="0.34784"
                        z3="-0.87434"/>
                  <atom elementType="H"
                        id="a41"
                        x3="10.91045"
                        y3="1.8954"
                        z3="1.01244"/>
                  <atom elementType="H"
                        id="a42"
                        x3="10.93854"
                        y3="1.88433"
                        z3="-0.76201"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.24612"
                        y3="-2.15585"
                        z3="0.95613"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.29518"
                        y3="-2.19018"
                        z3="-0.83475"/>
                  <atom elementType="H"
                        id="a45"
                        x3="10.8843"
                        y3="4.44333"
                        z3="1.0018"/>
                  <atom elementType="H"
                        id="a46"
                        x3="12.31297"
                        y3="3.80963"
                        z3="0.1351"/>
                  <atom elementType="H"
                        id="a47"
                        x3="10.91224"
                        y3="4.43254"
                        z3="-0.78349"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.1597"
                        y3="0.00386"
                        z3="-0.13152"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.85427"
                        y3="-2.74675"
                        z3="-0.13446"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.93666"
                        y3="1.4316"
                        z3="-0.24482"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.87008"
                        y3="0.28295"
                        z3="-0.31143"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.25747"
                        y3="2.66925"
                        z3="-0.44469"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.22541"
                        y3="-4.77466"
                        z3="-0.97138"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.26355"
                        y3="-4.7314"
                        z3="0.81793"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.81928"
                        y3="-6.24626"
                        z3="-0.03089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 3 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2298999999997</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/C20H25N3O7/c1-3-4-5-6-7-8-11-28-20(25)17-12-16(19(30-17)22-14(2)24)21-13-15-9-10-18(29-15)23(26)27/h9-10,12-13,22H,3-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,30,16,14,12,11,13,15,27,29,17,21,24,26,25,22,20,28,23,19,9,8,10,5,3,6,7,1,4,2/E:(26,27)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1,27.1/rA:55OOO1OO1O1O1NN2NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s11;s11;s12;s13;s14;s1s15;s16;s1s3;s2s19;s20;s9s21;s2s8s22;s9;s4s24;s5s8;s25;s4s10;s27s28;s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s8;s24;s27;s29;s30;s30;s30;/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-13886.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=000148424-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">000148424</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000222 0.000055 0.075851 0.023108</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">-1.615207e-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">2539.1256305905</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">350</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">820</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">350</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H25N3O7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.096045"
                                 y3="-1.533368"
                                 z3="-0.011671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.130649"
                                 y3="-3.263818"
                                 z3="-0.00298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.683758"
                                 y3="-3.846735"
                                 z3="-0.022394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.150681"
                                 y3="3.156033"
                                 z3="-0.004071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.926781"
                                 y3="-5.532197"
                                 z3="0.016876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.706949"
                                 y3="5.667736"
                                 z3="0.000639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.410745"
                                 y3="5.862461"
                                 z3="-0.007743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.551621"
                                 y3="-3.267805"
                                 z3="0.007603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.286132"
                                 y3="-0.379273"
                                 z3="-0.000438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.503985"
                                 y3="5.171647"
                                 z3="-0.002815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.527157"
                                 y3="0.771841"
                                 z3="0.012052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="8.06799"
                                 y3="0.656441"
                                 z3="-0.010891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.808829"
                                 y3="-0.595846"
                                 z3="-0.015881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="8.77878"
                                 y3="2.028064"
                                 z3="0.020723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.268406"
                                 y3="-0.451784"
                                 z3="0.000628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="10.320782"
                                 y3="1.920372"
                                 z3="-0.004847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.565957"
                                 y3="-1.808087"
                                 z3="-0.021253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="11.020969"
                                 y3="3.29586"
                                 z3="0.028824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.268118"
                                 y3="-2.665353"
                                 z3="-0.014975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.133236"
                                 y3="-2.2277"
                                 z3="-0.008799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.740351"
                                 y3="-0.983853"
                                 z3="-0.009433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.172397"
                                 y3="-1.204204"
                                 z3="-0.003277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.342232"
                                 y3="-2.613094"
                                 z3="0.000784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.188827"
                                 y3="0.938655"
                                 z3="-0.003363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.372875"
                                 y3="1.758177"
                                 z3="-0.000895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.829109"
                                 y3="-4.663153"
                                 z3="0.015616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.757348"
                                 y3="1.507773"
                                 z3="0.004264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.418529"
                                 y3="3.741263"
                                 z3="-0.000873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.421477"
                                 y3="2.771182"
                                 z3="0.003968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.323383"
                                 y3="-4.965369"
                                 z3="0.024047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.192869"
                                 y3="1.378179"
                                 z3="-0.855582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.215549"
                                 y3="1.329979"
                                 z3="0.919532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.381854"
                                 y3="0.101766"
                                 z3="-0.919961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.404612"
                                 y3="0.049141"
                                 z3="0.855412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.122116"
                                 y3="-1.155728"
                                 z3="-0.921445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.137674"
                                 y3="-1.200039"
                                 z3="0.855049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.441151"
                                 y3="2.636921"
                                 z3="-0.844231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.4669"
                                 y3="2.582648"
                                 z3="0.930649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.954392"
                                 y3="0.104914"
                                 z3="0.904698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.939236"
                                 y3="0.141314"
                                 z3="-0.874456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="10.657447"
                                 y3="1.311065"
                                 z3="0.858886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="10.631955"
                                 y3="1.367335"
                                 z3="-0.914748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.811581"
                                 y3="-2.425668"
                                 z3="0.862658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.805439"
                                 y3="-2.392947"
                                 z3="-0.928907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="10.75062"
                                 y3="3.856028"
                                 z3="0.943952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="12.121433"
                                 y3="3.191576"
                                 z3="0.00949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="10.724673"
                                 y3="3.912996"
                                 z3="-0.840489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.199628"
                                 y3="-0.04074"
                                 z3="-0.013979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.336582"
                                 y3="-2.602557"
                                 z3="0.007672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.229104"
                                 y3="1.484772"
                                 z3="-0.007659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.21234"
                                 y3="0.520821"
                                 z3="0.007497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.48954"
                                 y3="2.971493"
                                 z3="0.007146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.825804"
                                 y3="-4.531704"
                                 z3="-0.860372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.808388"
                                 y3="-4.555949"
                                 z3="0.929617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.461285"
                                 y3="-6.055604"
                                 z3="0.011349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 3 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.2298999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N3O7/c1-3-4-5-6-7-8-11-28-20(25)17-12-16(19(30-17)22-14(2)24)21-13-15-9-10-18(29-15)23(26)27/h9-10,12-13,22H,3-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,30,16,14,12,11,13,15,27,29,17,21,24,26,25,22,20,28,23,19,9,8,10,5,3,6,7,1,4,2/E:(26,27)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1,27.1/rA:55OOO1OO1O1O1NN2NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s11;s11;s12;s13;s14;s1s15;s16;s1s3;s2s19;s20;s9s21;s2s8s22;s9;s4s24;s5s8;s25;s4s10;s27s28;s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s8;s24;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1177454 0.0433755 0.0317559</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= 26565 NPrTT= 136165 LenC2= 15899 LenP2D= 47198.</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= 350 RedAO= T EigKep= 1.01D-03 NBF= 350</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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= 55 MxSgA2= 55.</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">-1465.22590158014</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.20096212125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024939458884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.36086745860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.840094662653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.37042472941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.009557270816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.62602202786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255597298442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.66593098005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039908952188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.68197623090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016045250854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.99471021015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312733979253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.99257174594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002138464218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00137574893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008804002990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00164159415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265845222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00171124978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069655635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00173316872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021918935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00166403300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000069135721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00126916451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000394868482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00168651114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000417346629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00171005155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023540404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00171453957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004488026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00171609522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001555647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00171642270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00171644875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00171645205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00171645241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.00171645247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1466.00171645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.459340200134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.501467043473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.036999496295e+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=      390940 IEndB=      390940 NGot=   402653184 MDV=   402401735</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402401735 LenY=   402278794</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 402652280 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= 470000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 2.39D+03 3.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 1.57D+03 1.41D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 4.94D+00 2.94D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">164 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 3.37D-03 8.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 7.90D-07 1.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 1.04D-10 2.28D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 1.88D-14 2.58D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 801 with 168 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 377.17 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">453.994 -110.112 534.847 -0.656 -0.190 142.668</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">798.119 -348.0821336 .790 -1.486 -0.791 234.551</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">PT7539.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T03:16:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-18.87889 -18.86872 -18.81229 -18.80335 -18.80131 -18.77068 -18.76834 -14.22074 -14.08465 -14.05040 -10.04505 -10.04408 -10.04154 -10.03544 -10.01398 -9.99729 -9.98481 -9.97807 -9.96441 -9.95968 -9.95682 -9.95004 -9.92876 -9.90484 -9.90100 -9.89419 -9.89019 -9.88900 -9.88780 -9.87986 -1.11552 -1.07010 -1.06834 -1.01250 -0.98619 -0.95601 -0.93808 -0.90986 -0.89286 -0.78928 -0.78467 -0.76590 -0.74588 -0.73701 -0.71823 -0.70448 -0.69087 -0.67991 -0.64571 -0.62892 -0.61657 -0.60102 -0.59103 -0.56902 -0.55438 -0.54020 -0.53824 -0.52478 -0.51534 -0.51288 -0.51246 -0.50113 -0.48578 -0.47452 -0.46930 -0.46068 -0.46040 -0.45399 -0.44833 -0.44660 -0.43210 -0.42841 -0.42321 -0.41812 -0.41313 -0.40710 -0.40356 -0.40327 -0.38802 -0.38333 -0.38243 -0.37726 -0.37189 -0.37093 -0.36944 -0.36070 -0.35990 -0.35582 -0.35002 -0.32926 -0.32707 -0.32252 -0.30910 -0.30591 -0.30018 -0.29733 -0.29710 -0.29014 -0.28308 -0.28216 -0.27488 -0.26831 -0.26774 -0.26306 -0.26247 -0.25992 -0.25236 -0.24201 -0.23700 -0.23343 -0.21142</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.15338 -0.11491 -0.10340 -0.05502 -0.03062 -0.00110 0.01236 0.01262 0.02674 0.03758 0.04647 0.05505 0.06555 0.06852 0.07546 0.07895 0.07970 0.08778 0.09422 0.09845 0.10168 0.10708 0.10953 0.11188 0.11492 0.12228 0.12913 0.13280 0.13618 0.14386 0.14553 0.14885 0.15144 0.15605 0.15722 0.15844 0.16118 0.16585 0.17061 0.17557 0.17673 0.18284 0.18371 0.19122 0.19399 0.19531 0.20024 0.20423 0.21212 0.21408 0.21550 0.21615 0.22022 0.22557 0.22825 0.23153 0.23616 0.23850 0.23958 0.24484 0.25161 0.25606 0.25846 0.26039 0.26121 0.26428 0.26746 0.26812 0.27819 0.28627 0.29238 0.29461 0.29892 0.30130 0.30350 0.30436 0.30794 0.31109 0.31561 0.31869 0.32308 0.33143 0.33381 0.33928 0.34120 0.34361 0.35595 0.36292 0.36409 0.36603 0.36912 0.37581 0.37871 0.38388 0.38739 0.39399 0.40734 0.41619 0.41719 0.42351 0.43099 0.44304 0.44502 0.45524 0.46512 0.47382 0.47430 0.48095 0.48792 0.49148 0.49372 0.49428 0.49573 0.50445 0.51608 0.52273 0.52835 0.54159 0.54575 0.55166 0.55321 0.55995 0.56447 0.57932 0.58702 0.59338 0.59924 0.61271 0.61475 0.64468 0.65200 0.66274 0.68774 0.68907 0.70888 0.71182 0.71455 0.72878 0.73889 0.74858 0.75418 0.75943 0.76244 0.77953 0.78180 0.78418 0.79951 0.81986 0.82831 0.83420 0.83738 0.84617 0.86616 0.87974 0.89062 0.89411 0.90237 0.91126 0.91491 0.93207 0.94844 0.95420 0.95918 0.97086 0.97530 0.98093 0.99076 0.99657 1.00659 1.00977 1.01512 1.02722 1.04216 1.04687 1.05148 1.08355 1.08677 1.09101 1.09875 1.10037 1.10868 1.12309 1.14037 1.14358 1.15764 1.15920 1.16491 1.17646 1.18555 1.20645 1.22207 1.22326 1.24792 1.25786 1.29905 1.31281 1.32300 1.34996 1.40828 1.45594 1.46972 1.52551 1.55843 1.62318 1.67329 1.70543 1.72646 1.73203 1.76252 22.26619 22.30962 22.38111 22.38388 22.41410 22.47298 22.51215 22.52995 22.56762 22.57448 22.58251 22.60674 22.61369 22.62292 22.64028 22.66225 22.67486 22.68015 22.68435 22.71371 31.32884 31.45488 31.49869 41.44637 41.47267 41.48539 41.50804 41.50965 41.53997 41.54386</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.280374 -0.180800 -0.215272 -0.220421 -0.178063 -0.216868 -0.197307 -0.404076 -0.051111 0.049238 -0.376551 -0.373006 -0.377449 -0.351666 -0.393228 -0.356786 -0.270995 -0.695338 0.175235 0.224730 -0.382727 0.030110 0.278381 -0.352843 0.401383 0.214331 -0.348534 0.267205 -0.306954 -0.797519 0.194287 0.194514 0.190988 0.191038 0.196736 0.196785 0.188450 0.188477 0.213112 0.212938 0.195338 0.195373 0.232052 0.231418 0.209987 0.216236 0.209993 0.294464 0.354715 0.246408 0.276980 0.295157 0.242589 0.244197 0.275042</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.280374 -0.180800 -0.215272 -0.220421 -0.178063 -0.216868 -0.197307 -0.049361 -0.051111 0.049238 0.012250 0.009019 0.016072 0.025261 0.032822 0.033924 0.192475 -0.059122 0.175235 0.224730 -0.088262 0.030110 0.278381 -0.106434 0.401383 0.214331 -0.071553 0.267205 -0.011798 -0.035690</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">-4.41529686e-01 -8.05303825e-01 7.00069481e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.53994161e+02 -1.10112196e+02 5.34847140e+02 -6.56380677e-01 -1.89985012e-01 1.42668482e+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">-27.3179 -10.0539 -0.9177 -0.0017 -0.0006 0.0018 2.4780 7.0365 11.7311</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">-27.3123 -3.3449 11.5966 24.5368 28.4309 32.1356 36.7787 43.8731 48.8517 53.3866 59.4199 68.3638 78.6738 82.4077 92.1819 98.3515 112.1086 120.7101 135.6019 137.2237 142.6239 151.9240 175.1987 179.7945 193.7917 218.0789 223.4368 226.5444 230.1290 275.9392 280.6369 315.7011 319.2475 341.6964 364.1253 392.5103 425.0944 436.8617 453.5484 466.8612 488.9198 526.6223 545.3041 562.5098 566.7490 578.2596 610.0623 644.1654 677.8897 681.4737 698.4540 708.8858 722.5560 730.4743 734.3280 752.2970 752.5455 759.6487 782.4197 794.7114 817.0096 839.4015 858.5586 862.8579 875.0430 887.0831 900.3308 908.8307 919.1824 921.1478 936.6779 937.3727 937.8234 976.9669 993.5595 1008.7017 1018.0904 1021.7445 1033.2612 1038.3496 1050.0515 1075.6999 1077.8919 1085.5747 1102.8550 1125.2251 1131.9261 1144.2277 1149.4996 1170.0857 1182.9720 1187.8576 1217.6669 1218.4030 1222.7830 1238.8780 1257.8116 1261.8113 1263.0947 1277.0536 1282.9110 1292.8841 1296.7213 1303.6273 1318.0192 1333.4219 1335.9403 1343.6645 1352.3191 1354.8427 1372.8913 1375.5422 1381.2224 1389.8869 1425.2697 1441.2345 1460.5155 1462.3493 1463.2636 1466.5228 1467.9164 1469.6862 1475.0119 1476.6509 1480.9141 1486.9564 1490.0098 1492.8492 1540.5121 1552.3503 1561.1010 1601.0026 1643.4214 1660.8232 2951.4940 2953.3332 2957.3817 2963.9156 2968.9026 2972.2630 2985.3554 2989.3608 2989.9087 2994.2360 3001.5113 3007.2429 3022.8395 3034.3080 3036.8672 3046.9301 3068.4871 3071.3997 3074.4291 3075.8556 3140.0948 3242.2432 3242.8346 3261.0823 3455.3328</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">1.0863 5.4948 5.0247 7.6580 5.9997 5.3532 2.7585 2.2477 5.1148 4.8188 4.9826 4.0819 6.0832 2.0970 4.7378 2.8607 5.5664 2.2624 3.1214 5.9869 2.6283 3.0006 5.4195 7.0866 5.1519 5.4102 5.8467 9.0659 1.1228 3.9429 4.9187 3.3320 3.9162 6.1042 4.2885 5.3951 8.6578 4.7170 8.4784 3.7697 3.9446 7.9350 5.4712 5.9255 3.2023 5.4164 4.8586 4.3169 8.8105 7.2947 4.0544 5.2770 1.0618 1.0803 12.2791 6.9987 1.1386 1.3918 5.4058 1.1628 1.3205 5.9637 1.2134 1.4429 7.0970 2.1844 4.7767 1.3737 7.1260 5.9946 1.1975 1.5608 5.1067 1.9151 4.5029 1.1117 1.2450 3.6796 1.6647 4.7851 3.8508 2.4280 2.3061 2.3449 4.7430 2.9762 5.5930 1.7994 1.4383 3.2524 2.9068 1.6652 1.8386 1.3490 1.3875 4.5514 1.2554 4.7652 1.4171 1.0866 1.0772 1.1138 1.1008 1.3288 4.2070 2.8431 1.4463 7.2714 1.6324 1.5935 1.7126 3.1906 1.2401 1.2164 2.4219 2.2176 1.3917 1.0729 1.0741 1.0468 1.0690 1.0826 1.0794 1.0424 1.0816 1.0923 1.1176 4.8394 6.8355 7.0720 6.5651 7.7550 9.7427 7.1968 1.0587 1.0587 1.0591 1.0590 1.0584 1.0368 1.0968 1.0596 1.0386 1.0991 1.0565 1.1020 1.1038 1.0879 1.1042 1.1045 1.1007 1.0993 1.0982 1.1081 1.0981 1.0944 1.0987 1.1046 1.0759</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0005 0.0000 0.0004 0.0027 0.0029 0.0033 0.0022 0.0025 0.0072 0.0081 0.0104 0.0112 0.0222 0.0084 0.0237 0.0163 0.0412 0.0194 0.0338 0.0664 0.0315 0.0408 0.0980 0.1350 0.1140 0.1516 0.1720 0.2741 0.0350 0.1769 0.2282 0.1957 0.2352 0.4199 0.3350 0.4897 0.9218 0.5304 1.0276 0.4841 0.5556 1.2966 0.9585 1.1047 0.6060 1.0671 1.0654 1.0554 2.3854 1.9960 1.1653 1.5624 0.3266 0.3396 3.9012 2.3337 0.3799 0.4732 1.9498 0.4327 0.5193 2.4757 0.5270 0.6329 3.2017 1.0127 2.2813 0.6685 3.5473 2.9969 0.6190 0.8080 2.6463 1.0770 2.6190 0.6664 0.7603 2.2633 1.0472 3.0397 2.5016 1.6553 1.5786 1.6281 3.3989 2.2202 4.2221 1.3881 1.1198 2.6236 2.3967 1.3844 1.6062 1.1799 1.2223 4.1158 1.1702 4.4701 1.3321 1.0441 1.0446 1.0969 1.0905 1.3305 4.3060 2.9783 1.5209 7.7348 1.7589 1.7234 1.9018 3.5569 1.3940 1.3845 2.8987 2.7139 1.7491 1.3518 1.3551 1.3265 1.3571 1.3777 1.3837 1.3392 1.3976 1.4229 1.4619 6.3544 9.5576 10.0408 9.4265 11.7115 15.5034 11.6960 5.4339 5.4406 5.4575 5.4814 5.4965 5.3965 5.7592 5.5789 5.4704 5.8056 5.6082 5.8717 5.9427 5.9017 6.0001 6.0416 6.1060 6.1098 6.1159 6.1770 6.3794 6.7784 6.8072 6.9212 7.5684</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="159">1.4898 0.1337 0.1657 5.8738 2.0617 0.0103 0.5802 1.7419 2.0787 2.2143 1.7594 1.4779 3.7061 0.0052 0.0027 0.0538 0.5135 0.0500 0.2874 1.6575 0.1000 0.0259 0.0018 3.8224 5.2625 0.5188 9.2559 1.5477 0.0277 1.7947 14.0076 7.1445 12.5283 0.8147 1.0858 2.4580 0.0055 7.2868 0.3426 2.7248 6.6660 7.9958 12.9321 0.6493 0.1799 1.3806 11.9735 0.6093 9.3259 6.0525 7.5579 14.0048 14.7463 0.1023 13.5030 0.2056 2.8182 78.4471 7.3538 0.2958 61.1283 12.3380 0.1297 23.6751 27.4695 1.8904 16.0722 3.9435 0.7181 6.5228 1.8296 23.2653 3.4654 180.7467 1.6644 0.0656 35.4258 1.0713 9.3122 345.5574 212.6934 17.7607 1.3099 41.7166 102.1483 0.0053 214.0233 314.1309 1.5701 134.0670 241.4020 0.0021 301.4982 57.5140 0.1781 249.0338 0.1317 573.2018 54.2997 0.1701 0.6769 0.1118 0.0491 1.6253 77.1314 85.3627 3.2291 90.4446 1.1187 0.2161 0.6045 31.1029 61.8013 11.4800 57.3085 150.6369 16.4481 0.0247 0.0090 21.6987 0.9811 0.7130 4.1198 12.5183 0.6896 8.2294 4.9275 492.1464 140.0674 508.9232 448.6831 282.4401 346.6079 325.1287 0.2724 1.3686 1.0909 21.0828 144.5182 34.0117 0.0068 15.6321 4.2580 0.2434 42.5044 0.9904 0.0036 24.2374 69.6047 56.4385 89.8958 55.5941 10.4946 77.7565 7.7337 0.4651 3.5510 5.1528 17.2977</array>
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                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2298999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25N3O7/c1-3-4-5-6-7-8-11-28-20(25)17-12-16(19(30-17)22-14(2)24)21-13-15-9-10-18(29-15)23(26)27/h9-10,12-13,22H,3-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,30,16,14,12,11,13,15,27,29,17,21,24,26,25,22,20,28,23,19,9,8,10,5,3,6,7,1,4,2/E:(26,27)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1,27.1/rA:55OOO1OO1O1O1NN2NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s11;s11;s12;s13;s14;s1s15;s16;s1s3;s2s19;s20;s9s21;s2s8s22;s9;s4s24;s5s8;s25;s4s10;s27s28;s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s8;s24;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
