<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088859</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.1612"
                        y3="4.9946"
                        z3="-0.1859"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.0138"
                        y3="2.1548"
                        z3="-0.0614"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.7588"
                        y3="-2.0956"
                        z3="-0.2177"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.6685"
                        y3="-2.2181"
                        z3="-0.3341"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0060"
                        y3="0.8885"
                        z3="0.6679"/>
                  <atom elementType="C" id="a6" x3="1.1141" y3="3.0017" z3="0.3513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2815"
                        y3="2.8686"
                        z3="0.1459"/>
                  <atom elementType="C" id="a8" x3="1.2678" y3="0.0907" z3="0.4313"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.2525"
                        y3="0.0580"
                        z3="0.4002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0778"
                        y3="4.3218"
                        z3="-0.4133"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2611"
                        y3="4.1912"
                        z3="-0.6148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7943"
                        y3="-0.6495"
                        z3="1.4702"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1330"
                        y3="-0.1770"
                        z3="1.4364"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8585"
                        y3="0.1311"
                        z3="-0.8151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.4652"
                        y3="-0.4354"
                        z3="-0.8709"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9620"
                        y3="-1.3810"
                        z3="1.2533"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.2758"
                        y3="-0.9382"
                        z3="1.1910"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0262"
                        y3="-0.6005"
                        z3="-1.0322"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.6079"
                        y3="-1.1966"
                        z3="-1.1165"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5780"
                        y3="-1.3563"
                        z3="0.0020"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.5132"
                        y3="-1.4481"
                        z3="-0.0855"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.0085"
                        y3="-3.3191"
                        z3="0.5083"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.7409"
                        y3="-1.6490"
                        z3="-1.1781"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.8821"
                        y3="-1.9895"
                        z3="0.4151"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.6652"
                        y3="-3.2471"
                        z3="-1.3476"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.0103"
                        y3="1.1420"
                        z3="1.7404"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.0901"
                        y3="2.5471"
                        z3="0.1612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.0527"
                        y3="3.2139"
                        z3="1.4274"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4392"
                        y3="3.0689"
                        z3="1.2140"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.1447"
                        y3="2.3114"
                        z3="-0.2308"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.8802"
                        y3="4.9785"
                        z3="-0.0620"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.2207"
                        y3="4.1699"
                        z3="-1.4901"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.1993"
                        y3="4.0343"
                        z3="-1.6988"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.1796"
                        y3="4.7518"
                        z3="-0.4134"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.3224"
                        y3="-0.6744"
                        z3="2.4479"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.9586"
                        y3="0.2126"
                        z3="2.4348"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.4472"
                        y3="0.6995"
                        z3="-1.6436"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.7878"
                        y3="-0.2378"
                        z3="-1.6944"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.3720"
                        y3="-1.9503"
                        z3="2.0826"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.9547"
                        y3="-1.1253"
                        z3="2.0180"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.4732"
                        y3="-0.5711"
                        z3="-2.0219"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.7714"
                        y3="-1.5657"
                        z3="-2.1251"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.3813"
                        y3="-3.1044"
                        z3="1.5154"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.7611"
                        y3="-3.9360"
                        z3="0.0042"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.1034"
                        y3="-3.9324"
                        z3="0.5861"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.8938"
                        y3="-0.5651"
                        z3="-1.1227"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.4380"
                        y3="-1.9149"
                        z3="-2.1964"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.7174"
                        y3="-2.1115"
                        z3="-0.9945"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.0766"
                        y3="-0.9192"
                        z3="0.5487"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.8275"
                        y3="-2.4675"
                        z3="1.3989"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.7548"
                        y3="-2.4032"
                        z3="-0.1029"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.7350"
                        y3="-3.8265"
                        z3="-1.3297"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.7952"
                        y3="-2.8120"
                        z3="-2.3442"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.4810"
                        y3="-3.9623"
                        z3="-1.1926"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
               </bondArray>
               <formula concise="C 21 H 29 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2441999999998</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/C21H29N3O/c1-22(2)19-9-5-17(6-10-19)21(24-13-15-25-16-14-24)18-7-11-20(12-8-18)23(3)4/h5-12,21H,13-16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,12,14,13,15,16,18,17,19,6,7,10,11,8,9,20,21,5,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:54ONNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s1s6;s1s7;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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-15422.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=000088859.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000088859</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 14 14 14 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 2 2 2 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">10 11 5 6 7 20 22 23 21 24 25 8 9 26 10 27 28 11 29 30 12 14 13 15 31 32 33 34 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4281 1.428 1.4613 1.4696 1.4695 1.4104 1.4444 1.4444 1.4105 1.4444 1.4443 1.5215 1.5216 1.1021 1.526 1.0933 1.0985 1.5259 1.0981 1.0943 1.38 1.3799 1.3799 1.38 1.0948 1.0968 1.097 1.0947 1.3949 1.0859 1.3949 1.0858 1.395 1.0857 1.3948 1.0845 1.3949 1.0863 1.3949 1.0862 1.3947 1.0864 1.3949 1.0864 1.0951 1.0959 1.0961 1.096 1.0952 1.096 1.096 1.0951 1.0959 1.096 1.0952 1.0959</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="100">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 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">10 5 5 6 20 20 22 21 21 24 2 2 2 8 8 9 2 2 2 10 10 27 2 2 2 11 11 29 5 5 12 5 5 13 1 1 1 6 6 31 1 1 1 7 7 33 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 3 3 16 4 4 17 3 3 3 43 43 44 3 3 3 46 46 47 4 4 4 49 49 50 4 4 4 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">11 6 7 7 22 23 23 24 25 25 8 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 14 14 13 15 15 6 31 32 31 32 32 7 33 34 33 34 34 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 16 18 18 17 19 19 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">110.816 110.8011 110.8002 110.0319 120.6939 120.7144 118.591 120.6888 120.7137 118.5968 112.4099 112.3833 106.6387 111.8568 105.9745 107.072 109.8504 113.371 110.0908 107.0864 108.8074 107.4895 109.8257 110.4688 112.6181 109.1913 106.2769 108.3263 118.9197 118.9137 122.1666 118.9185 118.9125 122.169 110.39 107.5893 109.5486 109.9199 111.6545 107.615 110.3781 109.5029 107.6306 111.6779 109.9333 107.5949 118.9214 121.6216 119.4569 118.9206 121.7936 119.2858 118.9184 122.8513 118.2256 118.9195 122.5487 118.5199 119.9923 118.1711 121.833 119.9941 118.1724 121.8295 119.9986 118.1658 121.8302 119.9963 118.176 121.8206 120.0117 119.9857 120.0026 120.0162 119.9832 120.0005 110.7935 111.3658 111.5234 107.4324 108.9972 106.5438 111.5315 110.8004 111.3425 109.0073 106.5328 107.4416 111.5234 110.7924 111.3553 109.0008 106.5549 107.43 111.5371 110.8079 111.3458 109.0032 106.527 107.434</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">11 11 11 10 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 22 22 23 23 20 20 20 23 23 23 20 20 20 22 22 22 24 24 25 25 21 21 21 25 25 25 21 21 21 24 24 24 2 2 9 9 26 26 2 2 8 8 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 8 8 35 35 9 9 36 36 8 8 37 37 9 9 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">6 31 32 7 33 34 8 9 26 8 9 26 10 27 28 10 27 28 11 29 30 11 29 30 16 18 16 18 43 44 45 43 44 45 46 47 48 46 47 48 17 19 17 19 49 50 51 49 50 51 52 53 54 52 53 54 12 14 12 14 12 14 13 15 13 15 13 15 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 3 18 3 18 4 19 4 19 3 16 3 16 4 17 4 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-59.7262 -179.6694 63.6226 59.7734 -63.5661 179.7513 -60.0025 172.7443 55.7152 177.5666 50.3134 -66.7157 -179.4844 60.7599 -59.6821 -56.6073 -176.3629 63.1951 179.5229 59.0218 -62.2498 56.6452 -63.8559 174.8725 30.0015 -149.9938 -150.3076 29.6971 -79.8096 160.6751 41.7956 100.4931 -19.0222 -137.9017 41.7202 -79.9083 160.5755 -138.5826 99.7889 -19.7273 30.0059 -149.9977 -150.3085 29.688 41.7873 -79.8217 160.6736 -137.9049 100.4861 -19.0186 41.7158 -79.9165 160.5696 -138.5921 99.7756 -19.7383 144.4276 -35.5752 -88.0392 91.9579 28.3101 -151.6928 -114.4332 65.5669 118.0193 -61.9805 2.3372 -177.6627 57.9421 176.4714 -64.1751 -178.5408 -60.0115 59.342 -62.6391 55.8901 175.2436 -58.0312 64.0355 -176.6123 63.2401 -174.6932 -55.341 179.8852 -58.0481 61.3041 179.9943 -0.0452 -0.0028 179.9577 -179.9879 -0.7864 0.0091 179.2106 179.9922 -0.1227 -0.0079 179.8772 -179.9923 -1.269 0.0078 178.7311 0.0055 179.3195 -179.9558 -0.6418 0.0085 179.3061 -179.8796 -0.5819 -0.0183 179.1531 -179.2569 -0.0856 -0.0082 179.0444 -178.7835 0.2691 179.9899 -0.0148 0.7017 -179.303 179.9873 -0.0091 0.716 -179.2804 -179.9834 0.0213 0.8764 -179.1189 -179.9874 0.009 0.9955 -179.0081</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 21736 NPrTT= 109423 LenC2= 18148 LenP2D= 55324.</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= 308 RedAO= T EigKep= 4.43D-04 NBF= 308</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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 16 out of a maximum of 300</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="156">0.00084 0.00115 0.00534 0.00744 0.00758 0.00878 0.01043 0.01106 0.01156 0.01203 0.01310 0.01381 0.01527 0.01583 0.01681 0.01778 0.01974 0.01978 0.02081 0.02139 0.02155 0.02159 0.02161 0.02162 0.02198 0.02223 0.02230 0.02252 0.02259 0.02270 0.02295 0.02353 0.02376 0.03301 0.04534 0.04996 0.05159 0.05573 0.05624 0.05707 0.06307 0.06334 0.06475 0.06789 0.07259 0.07261 0.07289 0.07308 0.07414 0.07517 0.07553 0.07559 0.08866 0.08892 0.09046 0.09371 0.10965 0.11570 0.11703 0.13271 0.15294 0.15668 0.15758 0.15892 0.15963 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16017 0.16059 0.16124 0.16183 0.16211 0.16673 0.18137 0.19818 0.21502 0.21997 0.22016 0.22368 0.22894 0.23226 0.23418 0.24355 0.24954 0.24973 0.25011 0.25033 0.25093 0.25587 0.28440 0.28751 0.29888 0.30719 0.30991 0.32173 0.33114 0.33548 0.33697 0.33871 0.33994 0.34033 0.34104 0.34122 0.34124 0.34129 0.34135 0.34137 0.34157 0.34183 0.34213 0.34225 0.34233 0.34269 0.34328 0.34360 0.34427 0.34815 0.35202 0.35239 0.35258 0.35294 0.35316 0.35410 0.35468 0.35954 0.36182 0.37359 0.38011 0.38987 0.39009 0.39294 0.40191 0.41025 0.42365 0.42578 0.43201 0.43533 0.43960 0.46095 0.46420 0.46487 0.47185 0.48129 0.48755 0.48833 0.49178 0.51357</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.45172492D-09.</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">0.00095721 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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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">0.000021 0.000003 0.004279 0.000957</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.803529e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">10 11 5 6 7 20 22 23 21 24 25 8 9 26 10 27 28 11 29 30 12 14 13 15 31 32 33 34 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4729 1.4736 1.5014 1.4892 1.4881 1.4026 1.4659 1.466 1.4019 1.4661 1.4664 1.5358 1.534 1.1227 1.5359 1.1038 1.1199 1.5361 1.1199 1.1033 1.4146 1.4169 1.4143 1.4179 1.103 1.1122 1.1121 1.1029 1.4087 1.0981 1.4097 1.0979 1.407 1.0964 1.4059 1.0957 1.4308 1.0939 1.4298 1.0938 1.4317 1.0941 1.4329 1.0939 1.1101 1.1018 1.1101 1.1101 1.11 1.1018 1.1099 1.1101 1.1017 1.11 1.1098 1.1017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">10 5 5 6 20 20 22 21 21 24 2 2 2 8 8 9 2 2 2 10 10 27 2 2 2 11 11 29 5 5 12 5 5 13 1 1 1 6 6 31 1 1 1 7 7 33 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 3 3 16 4 4 17 3 3 3 43 43 44 3 3 3 46 46 47 4 4 4 49 49 50 4 4 4 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">11 6 7 7 22 23 23 24 25 25 8 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 14 14 13 15 15 6 31 32 31 32 32 7 33 34 33 34 34 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 16 18 18 17 19 19 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">109.2982 111.9512 113.5825 108.8386 120.0061 119.9651 120.0287 119.9359 120.0445 120.0087 110.5605 111.4922 109.6743 111.1022 107.2701 106.5665 110.0929 109.2961 110.9024 109.5058 109.1436 107.8597 109.7307 111.3313 109.3493 109.0863 109.4527 107.8527 120.5425 121.9636 117.4356 120.7725 121.8278 117.3879 111.606 105.4416 109.6279 111.1242 109.3934 109.5733 111.7414 109.5866 105.3907 109.2874 111.096 109.6685 121.8909 119.3165 118.7914 121.9647 119.242 118.7931 121.6875 118.4908 119.803 121.6773 119.1988 119.1234 120.7318 118.902 120.3658 120.6708 118.9184 120.4105 120.9367 118.8105 120.2526 120.9656 118.8059 120.226 121.3848 121.2988 117.3153 121.4079 121.2612 117.3308 111.935 109.4693 111.9727 107.7836 107.6905 107.8152 111.9502 111.9068 109.4807 107.685 107.7979 107.8491 111.8908 111.9689 109.4585 107.7097 107.7994 107.8426 111.9683 111.8731 109.4506 107.7216 107.8573 107.8005</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">11 11 11 10 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 22 22 23 23 20 20 20 23 23 23 20 20 20 22 22 22 24 24 25 25 21 21 21 25 25 25 21 21 21 24 24 24 2 2 9 9 26 26 2 2 8 8 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 8 8 35 35 9 9 36 36 8 8 37 37 9 9 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">6 31 32 7 33 34 8 9 26 8 9 26 10 27 28 10 27 28 11 29 30 11 29 30 16 18 16 18 43 44 45 43 44 45 46 47 48 46 47 48 17 19 17 19 49 50 51 49 50 51 52 53 54 52 53 54 12 14 12 14 12 14 13 15 13 15 13 15 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 3 18 3 18 4 19 4 19 3 16 3 16 4 17 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-56.5021 -177.2686 64.8585 56.8723 -64.4157 177.6483 -62.4918 173.3864 55.5972 173.7422 49.6204 -68.1688 174.7861 54.4694 -64.317 -58.8251 -179.1418 62.0718 -175.6658 63.4706 -55.6045 58.8907 -61.9729 178.952 -0.0046 179.5954 179.841 -0.5589 -60.4445 -179.8896 60.6018 119.71 0.2648 -119.2437 60.8548 -60.1482 -179.665 -119.2996 119.6974 0.1806 -0.6667 179.3483 -179.465 0.55 60.663 -60.3739 -179.9071 -120.5382 118.4249 -1.1084 60.3747 -60.6644 179.9208 -118.4227 120.5382 1.1234 145.502 -37.3448 -90.1527 87.0005 25.9531 -156.8937 -121.8202 59.4643 114.3639 -64.3515 -2.1746 179.11 58.5496 175.9381 -62.9469 178.7397 -63.8719 57.2431 -63.3965 53.9919 175.1069 -59.0181 62.4431 -176.4114 63.1922 -175.3466 -54.2011 -179.0164 -57.5553 63.5902 176.934 -2.6489 -0.3449 -179.9277 -177.1751 4.4039 0.0624 -178.3585 -178.5955 1.5539 0.1753 -179.6753 179.0719 -1.1873 0.3149 -179.9443 0.2004 179.9768 179.7854 -0.4383 -0.3763 179.8292 179.4749 -0.3195 0.3665 -179.4764 178.7671 -1.0758 -0.608 179.9587 179.651 0.2177 179.8399 0.2245 0.0667 -179.5487 -179.8981 0.0874 -0.1067 179.8788 179.8827 -0.5015 -0.2766 179.3392 -179.6212 0.3933 -0.1959</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.1612"
                                 y3="4.9946"
                                 z3="-0.1859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.0138"
                                 y3="2.1548"
                                 z3="-0.0614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.7588"
                                 y3="-2.0956"
                                 z3="-0.2177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.6685"
                                 y3="-2.2181"
                                 z3="-0.3341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0060"
                                 y3="0.8885"
                                 z3="0.6679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.1141" y3="3.0017" z3="0.3513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2815"
                                 y3="2.8686"
                                 z3="0.1459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.2678" y3="0.0907" z3="0.4313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2525"
                                 y3="0.0580"
                                 z3="0.4002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0778"
                                 y3="4.3218"
                                 z3="-0.4133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2611"
                                 y3="4.1912"
                                 z3="-0.6148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.7943"
                                 y3="-0.6495"
                                 z3="1.4702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.1330"
                                 y3="-0.1770"
                                 z3="1.4364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.8585"
                                 y3="0.1311"
                                 z3="-0.8151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.4652"
                                 y3="-0.4354"
                                 z3="-0.8709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9620"
                                 y3="-1.3810"
                                 z3="1.2533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.2758"
                                 y3="-0.9382"
                                 z3="1.1910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.0262"
                                 y3="-0.6005"
                                 z3="-1.0322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.6079"
                                 y3="-1.1966"
                                 z3="-1.1165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.5780"
                                 y3="-1.3563"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.5132"
                                 y3="-1.4481"
                                 z3="-0.0855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.0085"
                                 y3="-3.3191"
                                 z3="0.5083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.7409"
                                 y3="-1.6490"
                                 z3="-1.1781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.8821"
                                 y3="-1.9895"
                                 z3="0.4151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.6652"
                                 y3="-3.2471"
                                 z3="-1.3476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.0103"
                                 y3="1.1420"
                                 z3="1.7404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.0901"
                                 y3="2.5471"
                                 z3="0.1612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.0527"
                                 y3="3.2139"
                                 z3="1.4274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.4392"
                                 y3="3.0689"
                                 z3="1.2140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.1447"
                                 y3="2.3114"
                                 z3="-0.2308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.8802"
                                 y3="4.9785"
                                 z3="-0.0620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.2207"
                                 y3="4.1699"
                                 z3="-1.4901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.1993"
                                 y3="4.0343"
                                 z3="-1.6988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.1796"
                                 y3="4.7518"
                                 z3="-0.4134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.3224"
                                 y3="-0.6744"
                                 z3="2.4479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.9586"
                                 y3="0.2126"
                                 z3="2.4348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.4472"
                                 y3="0.6995"
                                 z3="-1.6436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.7878"
                                 y3="-0.2378"
                                 z3="-1.6944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.3720"
                                 y3="-1.9503"
                                 z3="2.0826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.9547"
                                 y3="-1.1253"
                                 z3="2.0180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.4732"
                                 y3="-0.5711"
                                 z3="-2.0219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.7714"
                                 y3="-1.5657"
                                 z3="-2.1251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.3813"
                                 y3="-3.1044"
                                 z3="1.5154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.7611"
                                 y3="-3.9360"
                                 z3="0.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.1034"
                                 y3="-3.9324"
                                 z3="0.5861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.8938"
                                 y3="-0.5651"
                                 z3="-1.1227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.4380"
                                 y3="-1.9149"
                                 z3="-2.1964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.7174"
                                 y3="-2.1115"
                                 z3="-0.9945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.0766"
                                 y3="-0.9192"
                                 z3="0.5487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.8275"
                                 y3="-2.4675"
                                 z3="1.3989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.7548"
                                 y3="-2.4032"
                                 z3="-0.1029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.7350"
                                 y3="-3.8265"
                                 z3="-1.3297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.7952"
                                 y3="-2.8120"
                                 z3="-2.3442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.4810"
                                 y3="-3.9623"
                                 z3="-1.1926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 29 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H29N3O/c1-22(2)19-9-5-17(6-10-19)21(24-13-15-25-16-14-24)18-7-11-20(12-8-18)23(3)4/h5-12,21H,13-16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,12,14,13,15,16,18,17,19,6,7,10,11,8,9,20,21,5,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:54ONNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s1s6;s1s7;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2315721 0.1363601 0.0942509</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-9.92338 -9.92282 -9.92199 -9.91456 -9.91413 -9.91342 -9.91308 -9.90892 -9.89988 -9.89925 -9.88468 -9.88304 -9.88218 -9.88201 -9.88175 -9.88137 -9.88103 -9.88004 -9.87983 -9.87882 -0.94187 -0.85681 -0.85525 -0.84449 -0.77142 -0.76503 -0.70060 -0.69353 -0.67358 -0.67128 -0.66921 -0.65075 -0.64915 -0.63636 -0.59478 -0.58921 -0.57377 -0.54966 -0.54276 -0.53571 -0.51006 -0.50428 -0.49318 -0.46805 -0.46491 -0.44524 -0.43224 -0.42448 -0.42370 -0.41413 -0.41151 -0.40898 -0.40389 -0.39597 -0.39118 -0.38891 -0.38250 -0.37738 -0.37720 -0.36650 -0.36216 -0.35793 -0.35628 -0.35539 -0.34548 -0.34486 -0.33457 -0.33114 -0.32945 -0.32780 -0.32175 -0.31453 -0.30829 -0.30314 -0.29930 -0.29298 -0.28841 -0.27198 -0.23767 -0.23431 -0.22218 -0.21527 -0.21226 -0.18827 -0.16018 -0.15009 -0.14275</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.02596 -0.01877 -0.01130 0.00605 0.08675 0.08732 0.08962 0.09312 0.09339 0.09897 0.10062 0.10357 0.10446 0.10908 0.11251 0.11989 0.12115 0.12911 0.13644 0.13988 0.14180 0.14357 0.14617 0.14994 0.15077 0.15327 0.15430 0.16183 0.16275 0.16972 0.17315 0.17507 0.17704 0.18138 0.18270 0.18969 0.19758 0.20061 0.20436 0.20517 0.20943 0.21232 0.21900 0.22320 0.22612 0.22680 0.22893 0.23297 0.23625 0.24541 0.24877 0.25097 0.25954 0.26368 0.26906 0.27642 0.28344 0.29344 0.30093 0.30432 0.30667 0.32101 0.32658 0.32877 0.33139 0.33204 0.33460 0.33752 0.33973 0.34500 0.35072 0.35404 0.35656 0.36012 0.36672 0.36927 0.37827 0.38070 0.38769 0.38871 0.39595 0.40456 0.40730 0.41345 0.41612 0.42196 0.42399 0.43037 0.43394 0.44230 0.44469 0.44964 0.45447 0.45789 0.46469 0.47491 0.47719 0.48517 0.49083 0.49584 0.50380 0.51091 0.52459 0.53182 0.54226 0.55610 0.56226 0.57519 0.58753 0.59700 0.61390 0.62650 0.64273 0.64471 0.66986 0.67437 0.67767 0.68407 0.68767 0.69823 0.70229 0.70636 0.72572 0.73398 0.74796 0.76688 0.78562 0.79392 0.80308 0.81430 0.82546 0.86304 0.86496 0.86984 0.87767 0.90102 0.90526 0.90907 0.91966 0.92430 0.93438 0.94626 0.95706 0.95982 0.96190 0.96424 1.00668 1.01083 1.02028 1.03231 1.03808 1.04074 1.05067 1.05537 1.07005 1.07070 1.08040 1.08532 1.09296 1.10960 1.11420 1.11673 1.11944 1.12677 1.13432 1.14134 1.14831 1.15516 1.16686 1.17411 1.19214 1.20274 1.21156 1.24094 1.24297 1.26073 1.28666 1.28713 1.29921 1.33730 1.34810 1.37251 1.44672 1.46658 1.51972 1.53815 1.54750 1.56275 1.56749 1.66809 1.74488 22.33107 22.41125 22.51839 22.54662 22.54802 22.57459 22.57585 22.58050 22.59051 22.61133 22.61230 22.61663 22.63496 22.67692 22.68270 22.71048 22.74620 22.77632 22.77829 22.83262 22.86382 31.57989 31.58157 31.59075 41.55148</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</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">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.7618 -159.3046 -142.4058</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2984 -1.9813 0.2666</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.7289 -19.8138 -2.9151 1.2984 -1.9813 0.2666</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.6229 -130.1123 7.8893 9.1214 -83.1279 -17.3359 -1.8376 -1.2906 -10.0779 -11.2337</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-0.405374">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="2.264704"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a3"
                                 x3="4.762647"
                                 y3="-2.201846"
                                 z3="-0.167637">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-4.698347"
                                 y3="-2.276848"
                                 z3="-0.431456">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="0.791353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="3.156495"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.601992"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a13"
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                           <atom elementType="C"
                                 id="a14"
                                 x3="1.891656"
                                 y3="0.151714"
                                 z3="-0.732397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.534081"
                                 y3="-0.303457"
                                 z3="-0.865412">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.390894"
                                 z3="1.347984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.301803"
                                 y3="-1.047983"
                                 z3="1.192933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.040633"
                                 y3="-0.623925"
                                 z3="-0.972783">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.660844"
                                 y3="-1.088571"
                                 z3="-1.166424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.618854"
                                 y3="-1.423905"
                                 z3="0.06427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.577142"
                                 y3="-1.487488"
                                 z3="-0.139531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.33627"
                                 y3="-3.003584"
                                 z3="0.917275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.381994"
                                 y3="-2.215292"
                                 z3="-1.496285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.609233"
                                 y3="-2.680231"
                                 z3="0.644198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.945671"
                                 y3="-2.720787"
                                 z3="-1.806989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.072589"
                                 y3="1.190501"
                                 z3="1.892065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.058314"
                                 y3="2.608459"
                                 z3="0.385566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.967506"
                                 y3="3.476276"
                                 z3="1.520413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.509008"
                                 y3="3.340171"
                                 z3="1.15225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.116404"
                                 y3="2.372251"
                                 z3="-0.23459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.930057"
                                 y3="5.109118"
                                 z3="-0.091576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="1.381622"
                                 y3="4.094863"
                                 z3="-1.486531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-1.079266"
                                 y3="3.94411"
                                 z3="-1.85408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.12746"
                                 y3="4.873814"
                                 z3="-0.707035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.380777"
                                 y3="-0.603159"
                                 z3="2.563339">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.993806"
                                 y3="0.074694"
                                 z3="2.501459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.47613"
                                 y3="0.773261"
                                 z3="-1.534406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.850084"
                                 y3="-0.020475"
                                 z3="-1.673229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.392292"
                                 y3="-1.977202"
                                 z3="2.178179">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.969138"
                                 y3="-1.321608"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.490554"
                                 y3="-0.604824"
                                 z3="-1.969884">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.824339"
                                 y3="-1.400771"
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                           </atom>
                           <atom elementType="H"
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                                 x3="5.653146"
                                 y3="-2.374262"
                                 z3="1.775102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.224613"
                                 y3="-3.540125"
                                 z3="0.547273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.618306"
                                 y3="-3.758807"
                                 z3="1.300002">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.727658"
                                 y3="-1.20599"
                                 z3="-1.803224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.682575"
                                 y3="-2.583611"
                                 z3="-2.275525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.258454"
                                 y3="-2.882863"
                                 z3="-1.48638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.068519"
                                 y3="-1.804275"
                                 z3="1.147773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.093872"
                                 y3="-3.284036"
                                 z3="1.420243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.423359"
                                 y3="-3.292948"
                                 z3="0.225227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.114423"
                                 y3="-3.343795"
                                 z3="-2.198044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.080868"
                                 y3="-1.864462"
                                 z3="-2.499806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.865242"
                                 y3="-3.326866"
                                 z3="-1.837155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 29 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H29N3O/c1-22(2)19-9-5-17(6-10-19)21(24-13-15-25-16-14-24)18-7-11-20(12-8-18)23(3)4/h5-12,21H,13-16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,12,14,13,15,16,18,17,19,6,7,10,11,8,9,20,21,5,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:54ONNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s1s6;s1s7;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2155387 0.1333315 0.0923679</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= 294 295 295 295 296 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 21736 NPrTT= 109423 LenC2= 18013 LenP2D= 54783.</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= 308 RedAO= T EigKep= 4.33D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 293 293 294 294 294 MxSgAt= 54 MxSgA2= 54.</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">-1055.19674552478</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.34189691074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145151385968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.56812290735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226225996608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.56794788200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000175025357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60314780317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035199921173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60414089933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000993096158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60418253235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041633023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60418973514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007202794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60377702148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000412713665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60377694871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000072769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60377785728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000908572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60377832277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000465495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60377833839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60377833909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60377833933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60377833924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.60377833929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1055.60377834</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.051967337414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.843959662171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.542871038367e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1147296713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      307562 IEndB=      307562 NGot=  4160749568 MDV=  3028204516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3028204516 LenY=  3028109211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  47586 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.58250475e-02 -1.46791364e+00 -1.96613845e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 7 7 7 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002252456 0.033557559 0.009383534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000350346 -0.003502351 -0.016502685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003639161 0.002550016 0.001019884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004185604 0.003008186 0.000952491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001843983 -0.009570778 0.009111287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003575352 0.009513289 -0.010643954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003236182 0.008097877 -0.015171726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038233802 0.027142879 0.003286720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039219990 0.025539801 0.008235536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011651269 -0.003792659 0.004269729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011114182 -0.005023012 0.002780362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011144364 -0.011762014 0.007741271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015545980 -0.006704449 0.007833168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017018482 -0.007841599 -0.018476835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011262360 -0.012486664 -0.017410751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008674920 -0.006232704 0.020175219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002415781 0.007772798 0.020453413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004200901 0.012411045 -0.016209548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014315784 0.000738769 -0.017619104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031274410 -0.019783028 -0.005975818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031091412 -0.020899567 -0.005217898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001567531 -0.002103035 0.005486919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000974518 0.000357657 -0.005871689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398543 -0.001014363 0.005557163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090067 -0.000950638 -0.006217939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002008929 -0.000585260 0.015434574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002239957 -0.009440817 -0.001414769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000386800 0.003669503 0.013452486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003678546 0.003374169 0.012798904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084789 -0.009350235 -0.000069753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002468174 0.005454086 0.003182730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001917371 -0.005971612 -0.009780167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000522258 -0.006345212 -0.009636539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003565564 0.005144554 0.002796913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004361213 0.001678440 0.005375291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003255514 0.003632561 0.005091857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005948362 0.006346155 -0.000143729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006474841 0.002990657 -0.001836119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005197894 -0.004140419 0.002160797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005988417 -0.003186014 0.001976421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005209369 -0.002300706 -0.004044040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004144489 -0.003639041 -0.004109576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003620613 -0.003648044 0.012331772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003987042 -0.000868684 -0.004173770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006481039 -0.002620831 0.002426611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000959907 0.007258839 -0.001108760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001411686 0.000445268 -0.013338184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003524859 -0.003750375 0.002750829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199179 0.006906035 0.002821715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004711490 -0.002459842 0.012229382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002446861 -0.003037806 -0.004266916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006953589 -0.001918520 -0.001250332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320532 -0.000783897 -0.013304431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004815028 -0.001875968 0.002678052</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039219990</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010123266</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">-1055.63895943098</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63900756804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048137059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63900758663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63900767962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63900771099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63900771328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63900771336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63900771336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63900771339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-1055.63900771</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">1.050190565718e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.769380929989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.506700151292e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1147296713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      307562 IEndB=      307562 NGot=  4160749568 MDV=  3028204516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3028204516 LenY=  3028109211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  47586 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="308">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="308">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="308">-18.742894 -14.014076 -14.012168 -13.980180 -9.933669 -9.931520 -9.925865 -9.925777 -9.924556 -9.924541 -9.924538 -9.923776 -9.921112 -9.902943 -9.902004 -9.888617 -9.886926 -9.886481 -9.886082 -9.885932 -9.885527 -9.885102 -9.884521 -9.884084 -9.882829 -0.915918 -0.859118 -0.857317 -0.827136 -0.756479 -0.749669 -0.693282 -0.682433 -0.669391 -0.667535 -0.663362 -0.648101 -0.645820 -0.633454 -0.593921 -0.589239 -0.566384 -0.548909 -0.536249 -0.527179 -0.505949 -0.497351 -0.484445 -0.466729 -0.464366 -0.440663 -0.429300 -0.424523 -0.417322 -0.408649 -0.407162 -0.404397 -0.400189 -0.393139 -0.389005 -0.386263 -0.378051 -0.367235 -0.363727 -0.362311 -0.360131 -0.359860 -0.358775 -0.355702 -0.345721 -0.343659 -0.335522 -0.334663 -0.332835 -0.326957 -0.321549 -0.307288 -0.302104 -0.299684 -0.298771 -0.281193 -0.278271 -0.275617 -0.241756 -0.239574 -0.228965 -0.210281 -0.206499 -0.188072 -0.158745 -0.156236 -0.146268 -0.025141 -0.017422 -0.013942 0.005839 0.071611 0.074773 0.076291 0.084541 0.086706 0.094901 0.098336 0.099588 0.101477 0.107238 0.111203 0.114785 0.117086 0.126821 0.132560 0.134407 0.135088 0.138703 0.142723 0.144800 0.144961 0.146412 0.146569 0.155426 0.161769 0.163321 0.165954 0.170481 0.174185 0.181272 0.187376 0.187917 0.190538 0.191906 0.197350 0.199116 0.203060 0.205357 0.210105 0.217039 0.219644 0.221139 0.222945 0.223865 0.228624 0.236544 0.238401 0.241325 0.246972 0.252143 0.264632 0.273653 0.276245 0.293446 0.300073 0.310489 0.318568 0.323914 0.323950 0.325733 0.330110 0.330704 0.331543 0.334138 0.334663 0.338973 0.345374 0.350610 0.352753 0.356182 0.360933 0.364651 0.369353 0.371475 0.377264 0.379961 0.384939 0.387118 0.391783 0.395813 0.400603 0.405770 0.409679 0.421520 0.426462 0.431521 0.434782 0.436275 0.441408 0.444784 0.451351 0.458486 0.465598 0.469648 0.479232 0.488195 0.497164 0.500088 0.504402 0.517105 0.536187 0.544892 0.547962 0.559750 0.560679 0.588996 0.593379 0.599024 0.613105 0.627560 0.644672 0.647082 0.654877 0.659930 0.672809 0.679294 0.686013 0.700335 0.703950 0.724670 0.749928 0.763921 0.768128 0.772769 0.792832 0.803822 0.811819 0.848406 0.850377 0.860640 0.874466 0.908308 0.911714 0.913652 0.919142 0.922834 0.932836 0.943684 0.959379 0.964162 0.981835 0.996148 1.007055 1.017305 1.027531 1.032075 1.036292 1.042461 1.058256 1.060329 1.060844 1.078592 1.084384 1.094566 1.099066 1.103096 1.105296 1.118444 1.126211 1.130522 1.133184 1.135934 1.138289 1.142096 1.147511 1.170663 1.172713 1.176723 1.198579 1.230277 1.238107 1.253409 1.311973 1.320948 1.322776 1.329252 1.354584 1.363466 1.436712 1.453795 1.508344 1.523167 1.540366 1.574364 1.589468 1.644661 1.732491 22.322185 22.405326 22.507042 22.530134 22.531390 22.573923 22.575046 22.578595 22.590667 22.600465 22.602256 22.616812 22.621818 22.658836 22.677527 22.694158 22.724350 22.768250 22.773107 22.801826 22.834900 31.563698 31.566009 31.574938 41.541114</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="308">29.118320 22.047466 22.047485 22.048952 15.957220 15.957208 15.957924 15.958045 15.957723 15.958410 15.958275 15.958372 15.957513 15.956763 15.956843 15.954372 15.954071 15.954375 15.954341 15.954714 15.954062 15.954225 15.954620 15.954449 15.954031 2.393298 1.824140 1.823670 1.777751 1.534546 1.519591 1.581748 1.498177 1.465304 1.462681 1.628777 1.558919 1.576662 1.602566 1.651468 1.562371 1.577452 1.613037 1.418109 1.462319 1.521927 1.426109 1.300670 1.133372 1.197582 1.217875 1.313307 1.357021 1.416172 0.998857 0.998705 1.296088 1.207343 1.210348 1.191949 1.251195 1.400967 1.459180 1.445276 1.207312 0.994166 1.157593 0.993970 1.237413 1.332331 1.370032 1.210245 1.209301 1.203968 1.516838 1.228310 1.058553 1.443456 1.285709 1.155186 1.441753 1.403228 1.522940 2.016281 1.305700 1.337245 1.120559 1.143615 2.222357 1.656230 1.558759 1.545927 1.323973 1.446429 1.506327 1.600928 1.975602 1.428908 1.426723 1.129106 1.142517 1.156155 1.174373 1.175436 1.198716 1.083039 1.657230 1.342948 1.377950 1.461142 1.266382 1.227861 1.229731 1.352050 1.306607 1.131411 0.842476 0.969551 1.102635 1.292751 1.642889 1.119057 1.186153 1.255881 1.371968 1.241327 1.389637 1.363776 1.288113 1.635424 1.431614 1.271331 1.292456 1.332469 1.276467 1.398043 1.531126 1.575680 1.232089 1.337023 1.446437 1.429813 1.560393 1.466720 1.740624 1.816838 1.320602 1.434931 1.327685 1.723405 1.671680 1.962817 1.632342 1.918525 1.941160 1.576491 1.316136 1.851422 1.305962 1.920303 1.497349 1.826529 1.658937 1.778152 1.573539 1.796176 1.418066 1.816080 2.104354 1.859804 1.574897 1.495391 1.903241 1.932480 1.738240 2.075877 1.860335 1.893726 2.501997 1.766982 1.911057 1.991464 1.803632 2.134961 2.146594 1.938136 2.063355 1.698256 1.920133 2.407212 2.264375 1.938594 2.014046 1.951723 1.920614 1.920593 2.186605 2.090570 2.113064 1.988885 2.352980 2.196425 2.017251 2.169406 2.436777 2.444181 2.632260 2.534752 2.520672 2.556814 2.418722 2.270991 2.082445 2.203400 2.051484 2.173812 2.223188 2.450694 2.422930 2.417246 2.393290 2.503788 2.507808 3.030157 3.034780 2.538534 2.693174 2.890238 2.895466 2.897238 2.815371 2.795115 2.904419 2.827432 2.750270 2.846538 2.866557 2.801108 2.885537 2.787950 2.729513 2.770106 2.747959 2.771206 2.551029 2.864986 2.784921 3.029057 2.902256 2.782477 2.830850 2.667908 2.581831 2.787237 2.680540 2.700865 2.723358 2.766588 2.799151 2.684063 2.740818 2.613748 2.674650 2.936120 2.680243 2.843237 2.890653 2.927760 2.796622 2.655040 2.694016 2.805248 3.014163 2.980257 2.884007 2.895332 3.199444 3.258726 2.940888 3.920706 3.856691 3.977471 5.168969 57.410091 57.407144 57.405333 57.391309 57.391289 57.395071 57.396660 57.408270 57.413618 57.407613 57.408024 57.405308 57.378465 57.395991 57.393303 57.396170 57.391290 57.400804 57.400555 57.383523 57.387688 80.069956 80.069713 80.071169 105.847157</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.050190565718D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9582.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T22:00:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="308">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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               <property>
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O N N N C 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 H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.39038472e-02 -1.93531645e+00 -1.98281689e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9456</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3982 -0.6718 2.0520</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.3842 -23.7985 -2.5857 1.3982 -0.6718 2.0520</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.5791 -150.5414 2.3697 7.1579 -132.2013 -23.3691 -3.4813 -12.2389 2.7947 -8.7402</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8139.1406 -6216.9580 -1089.2382 -4.8003 -138.6293 33.4759 77.2074 -85.3047 32.1015 -1962.0292 -1639.6275 -1062.8466 43.4301 23.9951 1.7413</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1055.6390077</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.058E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.639E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.6159845,-17.6935745,-1.92241,1.039551,-0.4994782,1.5256349</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H29N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0339038 -1.9353165 -0.1982817</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.10727579"
                        y3="5.15378272"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000008159 0.000003409 0.000002045</array>
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                     </property>
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                        id="a7"
                        x3="-1.28885153"
                        y3="3.01969624"
                        z3="0.10200403"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2658752"
                        y3="0.18092654"
                        z3="0.5384824"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26376072"
                        y3="0.13554822"
                        z3="0.45548127"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.15895624"
                        y3="4.40217327"
                        z3="-0.44110312"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.21367382"
                        y3="4.26282893"
                        z3="-0.79717308"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.84140564"
                        y3="-0.6019924"
                        z3="1.56653298"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.17090932"
                        y3="-0.25285142"
                        z3="1.46860001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.89165618"
                        y3="0.15171431"
                        z3="-0.73239653"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.53408066"
                        y3="-0.30345746"
                        z3="-0.86541151"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.98786134"
                        y3="-1.39089375"
                        z3="1.34798354"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.30180268"
                        y3="-1.04798323"
                        z3="1.192933"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.04063295"
                        y3="-0.62392475"
                        z3="-0.97278302"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.66084369"
                        y3="-1.0885711"
                        z3="-1.1664236"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.61885447"
                        y3="-1.4239053"
                        z3="0.0642703"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.57714207"
                        y3="-1.48748837"
                        z3="-0.1395313"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.33626993"
                        y3="-3.00358409"
                        z3="0.91727545"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.38199396"
                        y3="-2.21529223"
                        z3="-1.49628452"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.60923322"
                        y3="-2.68023142"
                        z3="0.64419798"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.94567105"
                        y3="-2.72078671"
                        z3="-1.80698879"/>
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                        id="a26"
                        x3="-0.07258856"
                        y3="1.19050105"
                        z3="1.8920649"/>
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                        id="a27"
                        x3="2.05831414"
                        y3="2.60845861"
                        z3="0.38556563"/>
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                        id="a28"
                        x3="0.96750639"
                        y3="3.47627564"
                        z3="1.52041261"/>
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                        id="a29"
                        x3="-1.50900806"
                        y3="3.34017123"
                        z3="1.15224992"/>
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                        id="a30"
                        x3="-2.11640397"
                        y3="2.37225147"
                        z3="-0.23459045"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.93005674"
                        y3="5.10911767"
                        z3="-0.09157564"/>
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                        id="a32"
                        x3="1.38162228"
                        y3="4.09486328"
                        z3="-1.48653053"/>
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                        id="a33"
                        x3="-1.07926596"
                        y3="3.94411024"
                        z3="-1.8540803"/>
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                        id="a34"
                        x3="-2.1274598"
                        y3="4.87381361"
                        z3="-0.70703477"/>
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                        id="a35"
                        x3="1.38077745"
                        y3="-0.60315941"
                        z3="2.5633391"/>
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                        id="a36"
                        x3="-1.99380565"
                        y3="0.07469361"
                        z3="2.50145944"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.47612969"
                        y3="0.77326145"
                        z3="-1.53440557"/>
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                        id="a38"
                        x3="-0.85008361"
                        y3="-0.02047492"
                        z3="-1.67322851"/>
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                        id="a39"
                        x3="3.39229196"
                        y3="-1.97720194"
                        z3="2.1781793"/>
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                        id="a40"
                        x3="-3.96913808"
                        y3="-1.3216085"
                        z3="2.01520312"/>
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                        id="a41"
                        x3="3.4905543"
                        y3="-0.60482377"
                        z3="-1.96988369"/>
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                        id="a42"
                        x3="-2.82433866"
                        y3="-1.40077058"
                        z3="-2.20202555"/>
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                        id="a43"
                        x3="5.65314619"
                        y3="-2.37426233"
                        z3="1.77510243"/>
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                        id="a44"
                        x3="6.22461326"
                        y3="-3.54012465"
                        z3="0.54727274"/>
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                        id="a45"
                        x3="4.61830593"
                        y3="-3.75880727"
                        z3="1.30000167"/>
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                        id="a46"
                        x3="5.72765833"
                        y3="-1.20599007"
                        z3="-1.80322433"/>
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                        id="a47"
                        x3="4.68257543"
                        y3="-2.58361055"
                        z3="-2.27552465"/>
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                        id="a48"
                        x3="6.25845447"
                        y3="-2.88286327"
                        z3="-1.48637981"/>
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                        id="a49"
                        x3="-6.06851878"
                        y3="-1.8042748"
                        z3="1.14777321"/>
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                        id="a50"
                        x3="-5.09387234"
                        y3="-3.28403562"
                        z3="1.42024313"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.42335913"
                        y3="-3.29294843"
                        z3="0.22522661"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.11442261"
                        y3="-3.34379484"
                        z3="-2.19804417"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.08086844"
                        y3="-1.86446151"
                        z3="-2.49980596"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.86524163"
                        y3="-3.32686593"
                        z3="-1.83715508"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2441999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H29N3O/c1-22(2)19-9-5-17(6-10-19)21(24-13-15-25-16-14-24)18-7-11-20(12-8-18)23(3)4/h5-12,21H,13-16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,12,14,13,15,16,18,17,19,6,7,10,11,8,9,20,21,5,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:54ONNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s1s6;s1s7;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088859</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-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">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H29N3O)]</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="-0.10728"
                        y3="5.15378"
                        z3="-0.40537"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.00887"
                        y3="2.2647"
                        z3="0.02347"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.76265"
                        y3="-2.20185"
                        z3="-0.16764"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.69835"
                        y3="-2.27685"
                        z3="-0.43146"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.02436"
                        y3="0.97465"
                        z3="0.79135"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.10274"
                        y3="3.1565"
                        z3="0.45567"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.28885"
                        y3="3.0197"
                        z3="0.1020"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.26588"
                        y3="0.18093"
                        z3="0.53848"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26376"
                        y3="0.13555"
                        z3="0.45548"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.15896"
                        y3="4.40217"
                        z3="-0.4411"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.21367"
                        y3="4.26283"
                        z3="-0.79717"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.84141"
                        y3="-0.60199"
                        z3="1.56653"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.17091"
                        y3="-0.25285"
                        z3="1.4686"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.89166"
                        y3="0.15171"
                        z3="-0.7324"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.53408"
                        y3="-0.30346"
                        z3="-0.86541"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.98786"
                        y3="-1.39089"
                        z3="1.34798"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3018"
                        y3="-1.04798"
                        z3="1.19293"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.04063"
                        y3="-0.62393"
                        z3="-0.97278"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.66084"
                        y3="-1.08857"
                        z3="-1.16642"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.61885"
                        y3="-1.42391"
                        z3="0.06427"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.57714"
                        y3="-1.48749"
                        z3="-0.13953"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.33627"
                        y3="-3.00358"
                        z3="0.91728"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.38199"
                        y3="-2.21529"
                        z3="-1.49629"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.60923"
                        y3="-2.68023"
                        z3="0.6442"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.94567"
                        y3="-2.72079"
                        z3="-1.80699"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.07259"
                        y3="1.1905"
                        z3="1.89207"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.05831"
                        y3="2.60846"
                        z3="0.38557"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.96751"
                        y3="3.47628"
                        z3="1.52041"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.50901"
                        y3="3.34017"
                        z3="1.15225"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.1164"
                        y3="2.37225"
                        z3="-0.23459"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.93006"
                        y3="5.10912"
                        z3="-0.09158"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.38162"
                        y3="4.09486"
                        z3="-1.48653"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.07927"
                        y3="3.94411"
                        z3="-1.85408"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.12746"
                        y3="4.87381"
                        z3="-0.70704"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.38078"
                        y3="-0.60316"
                        z3="2.56334"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.99381"
                        y3="0.07469"
                        z3="2.50146"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.47613"
                        y3="0.77326"
                        z3="-1.53441"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.85008"
                        y3="-0.02048"
                        z3="-1.67323"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.39229"
                        y3="-1.9772"
                        z3="2.17818"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.96914"
                        y3="-1.32161"
                        z3="2.0152"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.49055"
                        y3="-0.60482"
                        z3="-1.96988"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.82434"
                        y3="-1.40077"
                        z3="-2.20203"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.65315"
                        y3="-2.37426"
                        z3="1.7751"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.22461"
                        y3="-3.54013"
                        z3="0.54727"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.61831"
                        y3="-3.75881"
                        z3="1.3000"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.72766"
                        y3="-1.20599"
                        z3="-1.80322"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.68257"
                        y3="-2.58361"
                        z3="-2.27553"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.25845"
                        y3="-2.88286"
                        z3="-1.48638"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.06852"
                        y3="-1.80428"
                        z3="1.14777"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.09387"
                        y3="-3.28404"
                        z3="1.42024"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.42336"
                        y3="-3.29295"
                        z3="0.22523"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.11442"
                        y3="-3.3438"
                        z3="-2.19804"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.08087"
                        y3="-1.86446"
                        z3="-2.49981"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.86524"
                        y3="-3.32687"
                        z3="-1.83716"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <formula concise="C 21 H 29 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2441999999998</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/C21H29N3O/c1-22(2)19-9-5-17(6-10-19)21(24-13-15-25-16-14-24)18-7-11-20(12-8-18)23(3)4/h5-12,21H,13-16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,12,14,13,15,16,18,17,19,6,7,10,11,8,9,20,21,5,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:54ONNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s1s6;s1s7;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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-23279.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=000088859-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000088859</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 14 14 14 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 2 2 2 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000063 0.000016 0.068863 0.023602</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">-4.782461e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2156.8511571360</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">716</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">92</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C21H29N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.095916"
                                 y3="5.142421"
                                 z3="0.310272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.001048"
                                 y3="2.24725"
                                 z3="-0.075668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.75188"
                                 y3="-2.231564"
                                 z3="0.276168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.712736"
                                 y3="-2.272193"
                                 z3="0.347097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.00329"
                                 y3="0.946494"
                                 z3="-0.825429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.124396"
                                 y3="3.129221"
                                 z3="-0.497535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.274391"
                                 y3="3.005192"
                                 z3="-0.191054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.278699"
                                 y3="0.152266"
                                 z3="-0.5350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.25225"
                                 y3="0.116257"
                                 z3="-0.50322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.166663"
                                 y3="4.387299"
                                 z3="0.38254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.213227"
                                 y3="4.260697"
                                 z3="0.691848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.872362"
                                 y3="-0.647008"
                                 z3="-1.539895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.139861"
                                 y3="-0.283528"
                                 z3="-1.529135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.878261"
                                 y3="0.139047"
                                 z3="0.748721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.551063"
                                 y3="-0.303101"
                                 z3="0.817918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.01132"
                                 y3="-1.436439"
                                 z3="-1.286792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.278951"
                                 y3="-1.071007"
                                 z3="-1.265509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.019341"
                                 y3="-0.636821"
                                 z3="1.023518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.686506"
                                 y3="-1.080218"
                                 z3="1.106824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.615818"
                                 y3="-1.45329"
                                 z3="0.00992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.58302"
                                 y3="-1.490684"
                                 z3="0.067101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.344732"
                                 y3="-3.050454"
                                 z3="-0.785344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.343884"
                                 y3="-2.228178"
                                 z3="1.617285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.602858"
                                 y3="-2.687834"
                                 z3="-0.741199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.989692"
                                 y3="-2.695784"
                                 z3="1.723399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.028245"
                                 y3="1.146876"
                                 z3="-1.929833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.076402"
                                 y3="2.579144"
                                 z3="-0.40014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.012089"
                                 y3="3.434312"
                                 z3="-1.56923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.471899"
                                 y3="3.311457"
                                 z3="-1.250007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.110929"
                                 y3="2.365266"
                                 z3="0.137612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.947236"
                                 y3="5.086718"
                                 z3="0.038949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.366825"
                                 y3="4.094121"
                                 z3="1.436543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.101579"
                                 y3="3.95656"
                                 z3="1.755678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.122819"
                                 y3="4.873298"
                                 z3="0.574394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.432206"
                                 y3="-0.660815"
                                 z3="-2.545815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.940526"
                                 y3="0.028767"
                                 z3="-2.562666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.448621"
                                 y3="0.773243"
                                 z3="1.533198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.88273"
                                 y3="-0.010911"
                                 z3="1.635509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.430568"
                                 y3="-2.035763"
                                 z3="-2.100171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.930297"
                                 y3="-1.3541"
                                 z3="-2.097339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.448849"
                                 y3="-0.605043"
                                 z3="2.029261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.872238"
                                 y3="-1.377174"
                                 z3="2.14316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.681295"
                                 y3="-2.434386"
                                 z3="-1.64529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.223427"
                                 y3="-3.584569"
                                 z3="-0.389684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.632083"
                                 y3="-3.808699"
                                 z3="-1.17201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.686758"
                                 y3="-1.21575"
                                 z3="1.916974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.627387"
                                 y3="-2.583147"
                                 z3="2.387148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.218004"
                                 y3="-2.898655"
                                 z3="1.634761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.048662"
                                 y3="-1.817623"
                                 z3="-1.266387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.073872"
                                 y3="-3.304245"
                                 z3="-1.497925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.427535"
                                 y3="-3.291911"
                                 z3="-0.330396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.168815"
                                 y3="-3.315873"
                                 z3="2.140155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.136004"
                                 y3="-1.82929"
                                 z3="2.40115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.91182"
                                 y3="-3.298395"
                                 z3="1.743262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 29 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H29N3O/c1-22(2)19-9-5-17(6-10-19)21(24-13-15-25-16-14-24)18-7-11-20(12-8-18)23(3)4/h5-12,21H,13-16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,12,14,13,15,16,18,17,19,6,7,10,11,8,9,20,21,5,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:54ONNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s1s6;s1s7;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2155387 0.1333315 0.0923679</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= 21736 NPrTT= 109423 LenC2= 18013 LenP2D= 54783.</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= 308 RedAO= T EigKep= 4.33D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 293 293 294 294 294 MxSgAt= 54 MxSgA2= 54.</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">-1055.26436940940</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.38640208855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122032679151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.58437850725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197976418694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.14833490095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.436043606302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.58596995367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.437635052729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63929669255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053326738876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63940761492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110922374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63945268311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045068185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63901448089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000438202222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63901184693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002633958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63901596878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004121850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63901593941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63901605751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63901606941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63901606961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.63901606968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</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">-1055.63901607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.050190471328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.769380598401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.506699953867e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1147297229.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      308078 IEndB=      308078 NGot=  4160749568 MDV=  3028204000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3028204000 LenY=  3028108695</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  47586 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 4160748716 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1147004916.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.54D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.17D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.75D-01 7.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.95D-04 1.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.59D-08 1.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.35D-12 1.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 9.51D-16 2.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 746 with 165 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 266.42 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">336.280 -0.980 243.275 -7.048 -1.147 219.709</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">522.287 -1.770 382.512 -25.166 -3.982 460.330</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">PT5196.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T22:11:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-18.74289 -14.01408 -14.01217 -13.98018 -9.93367 -9.93152 -9.92587 -9.92578 -9.92456 -9.92454 -9.92454 -9.92377 -9.92111 -9.90294 -9.90200 -9.88862 -9.88693 -9.88648 -9.88609 -9.88594 -9.88553 -9.88510 -9.88452 -9.88409 -9.88283 -0.91592 -0.85912 -0.85732 -0.82714 -0.75648 -0.74967 -0.69328 -0.68243 -0.66939 -0.66754 -0.66336 -0.64810 -0.64582 -0.63345 -0.59392 -0.58924 -0.56638 -0.54891 -0.53625 -0.52718 -0.50595 -0.49735 -0.48444 -0.46673 -0.46437 -0.44066 -0.42930 -0.42452 -0.41732 -0.40865 -0.40716 -0.40440 -0.40019 -0.39314 -0.38901 -0.38626 -0.37805 -0.36724 -0.36373 -0.36231 -0.36013 -0.35986 -0.35877 -0.35570 -0.34572 -0.34366 -0.33552 -0.33466 -0.33283 -0.32696 -0.32155 -0.30729 -0.30210 -0.29969 -0.29877 -0.28119 -0.27827 -0.27562 -0.24176 -0.23958 -0.22897 -0.21028 -0.20650 -0.18807 -0.15875 -0.15624 -0.14627</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.02514 -0.01742 -0.01394 0.00584 0.07161 0.07477 0.07629 0.08454 0.08671 0.09490 0.09834 0.09959 0.10148 0.10723 0.11120 0.11478 0.11709 0.12682 0.13256 0.13441 0.13509 0.13870 0.14272 0.14480 0.14495 0.14641 0.14656 0.15542 0.16177 0.16332 0.16595 0.17048 0.17418 0.18127 0.18738 0.18792 0.19054 0.19191 0.19735 0.19912 0.20306 0.20535 0.21010 0.21704 0.21964 0.22114 0.22295 0.22387 0.22862 0.23654 0.23840 0.24132 0.24697 0.25214 0.26463 0.27365 0.27624 0.29344 0.30007 0.31049 0.31856 0.32392 0.32395 0.32572 0.33010 0.33071 0.33154 0.33414 0.33466 0.33897 0.34537 0.35060 0.35275 0.35618 0.36093 0.36465 0.36935 0.37147 0.37726 0.37996 0.38494 0.38711 0.39178 0.39580 0.40060 0.40577 0.40968 0.42152 0.42646 0.43151 0.43477 0.43627 0.44140 0.44477 0.45133 0.45848 0.46560 0.46965 0.47923 0.48819 0.49716 0.50009 0.50440 0.51710 0.53618 0.54489 0.54796 0.55975 0.56067 0.58899 0.59337 0.59902 0.61310 0.62755 0.64467 0.64707 0.65488 0.65992 0.67280 0.67929 0.68601 0.70033 0.70395 0.72467 0.74992 0.76391 0.76812 0.77276 0.79282 0.80381 0.81182 0.84841 0.85037 0.86064 0.87447 0.90831 0.91172 0.91365 0.91914 0.92283 0.93284 0.94368 0.95938 0.96416 0.98183 0.99614 1.00705 1.01730 1.02752 1.03207 1.03629 1.04246 1.05825 1.06032 1.06084 1.07858 1.08438 1.09456 1.09905 1.10310 1.10530 1.11844 1.12621 1.13052 1.13318 1.13593 1.13829 1.14210 1.14750 1.17067 1.17271 1.17672 1.19858 1.23028 1.23811 1.25341 1.31197 1.32095 1.32277 1.32925 1.35458 1.36347 1.43671 1.45379 1.50834 1.52316 1.54037 1.57435 1.58946 1.64467 1.73249 22.32218 22.40532 22.50704 22.53013 22.53139 22.57392 22.57505 22.57860 22.59066 22.60046 22.60225 22.61681 22.62182 22.65883 22.67753 22.69416 22.72435 22.76825 22.77310 22.80182 22.83490 31.56370 31.56601 31.57494 41.54111</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O N N N C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.246679 -0.146041 -0.155319 -0.154915 -0.342876 -0.346420 -0.339329 0.477186 0.508610 -0.332722 -0.330880 -0.477577 -0.500615 -0.377907 -0.364198 -0.362758 -0.362553 -0.384889 -0.373695 0.400093 0.400832 -0.647384 -0.647180 -0.647223 -0.647092 0.192122 0.238186 0.191733 0.187453 0.238540 0.209711 0.188461 0.188391 0.209034 0.221013 0.222084 0.251199 0.234393 0.230465 0.231576 0.230954 0.231756 0.230192 0.213430 0.231461 0.230171 0.231796 0.213742 0.230784 0.231503 0.213993 0.232209 0.231139 0.214040</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N N C 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="25">-0.246679 -0.146041 -0.155319 -0.154915 -0.150754 0.083499 0.086664 0.477186 0.508610 0.065450 0.066546 -0.256565 -0.278531 -0.126708 -0.129805 -0.132294 -0.130977 -0.153934 -0.141939 0.400093 0.400832 0.027698 0.028529 0.029057 0.030296</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">4.47538665e-02 -1.93217698e+00 2.24819445e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.36279931e+02 -9.79989035e-01 2.43274501e+02 -7.04847992e+00 -1.14721678e+00 2.19709097e+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">-12.7505 -9.6509 -0.0004 0.0003 0.0005 5.7735 20.1063 22.6740 38.0746</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">18.7894 22.5336 37.7401 38.9488 53.5133 56.8464 76.9462 79.6179 83.6357 85.7276 114.9995 122.5360 147.8923 166.0664 198.0076 202.4376 204.2516 213.3964 228.9078 237.7598 257.1618 278.1511 305.8993 315.5579 338.0190 364.2795 406.0395 412.3117 417.3133 421.2953 424.2990 462.3695 463.8576 474.2645 488.0358 516.5692 542.0518 551.0194 571.6299 612.6948 633.6162 640.7409 710.1831 715.6614 733.2581 751.0211 789.7587 802.3066 803.3003 806.3246 812.6267 819.8528 840.8362 842.2274 847.7191 915.8819 934.8303 940.0342 944.7275 945.5875 948.8944 978.6816 990.3610 998.7041 1000.7504 1026.3752 1051.8768 1056.4624 1056.9993 1081.9693 1089.8496 1105.2944 1108.9675 1109.7276 1111.4014 1111.9970 1121.3597 1132.7312 1150.7579 1163.5164 1164.4955 1181.9211 1186.1584 1190.2792 1213.0805 1217.5563 1239.5450 1262.6936 1264.9442 1265.9501 1276.3125 1289.6561 1290.4743 1328.1276 1330.0484 1334.5526 1345.0095 1355.1004 1357.2372 1368.6891 1371.6186 1384.1258 1389.1101 1423.0629 1424.0801 1436.1866 1436.9399 1442.3377 1449.4139 1451.4172 1458.1625 1459.1969 1462.2056 1462.3008 1463.9358 1472.6487 1473.1263 1494.3437 1495.1049 1506.8236 1507.3136 1522.0887 1527.2321 1566.7678 1568.7043 1630.6348 1633.5654 2818.4100 2856.9950 2866.9741 2929.4020 2930.3814 2938.4561 2939.4263 2946.8179 2951.3546 2991.7453 2993.1566 2994.2651 2996.0693 3052.7609 3060.8677 3074.6851 3077.8865 3089.1127 3091.6616 3099.3802 3101.0680 3107.5569 3109.3507 3125.6863 3134.6888 3156.4247 3158.2833 3160.7472 3162.7919</array>
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                        x3="-5.609233"
                        y3="-2.680231"
                        z3="0.644198"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.945671"
                        y3="-2.720787"
                        z3="-1.806989"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.072589"
                        y3="1.190501"
                        z3="1.892065"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.058314"
                        y3="2.608459"
                        z3="0.385566"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.967506"
                        y3="3.476276"
                        z3="1.520413"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.509008"
                        y3="3.340171"
                        z3="1.15225"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.116404"
                        y3="2.372251"
                        z3="-0.23459"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.930057"
                        y3="5.109118"
                        z3="-0.091576"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.381622"
                        y3="4.094863"
                        z3="-1.486531"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.079266"
                        y3="3.94411"
                        z3="-1.85408"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.12746"
                        y3="4.873814"
                        z3="-0.707035"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.380777"
                        y3="-0.603159"
                        z3="2.563339"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.993806"
                        y3="0.074694"
                        z3="2.501459"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.47613"
                        y3="0.773261"
                        z3="-1.534406"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.850084"
                        y3="-0.020475"
                        z3="-1.673229"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.392292"
                        y3="-1.977202"
                        z3="2.178179"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.969138"
                        y3="-1.321608"
                        z3="2.015203"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.490554"
                        y3="-0.604824"
                        z3="-1.969884"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.824339"
                        y3="-1.400771"
                        z3="-2.202026"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.653146"
                        y3="-2.374262"
                        z3="1.775102"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.224613"
                        y3="-3.540125"
                        z3="0.547273"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.618306"
                        y3="-3.758807"
                        z3="1.300002"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.727658"
                        y3="-1.20599"
                        z3="-1.803224"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.682575"
                        y3="-2.583611"
                        z3="-2.275525"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.258454"
                        y3="-2.882863"
                        z3="-1.48638"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.068519"
                        y3="-1.804275"
                        z3="1.147773"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.093872"
                        y3="-3.284036"
                        z3="1.420243"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.423359"
                        y3="-3.292948"
                        z3="0.225227"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.114423"
                        y3="-3.343795"
                        z3="-2.198044"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.080868"
                        y3="-1.864462"
                        z3="-2.499806"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.865242"
                        y3="-3.326866"
                        z3="-1.837155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2441999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H29N3O/c1-22(2)19-9-5-17(6-10-19)21(24-13-15-25-16-14-24)18-7-11-20(12-8-18)23(3)4/h5-12,21H,13-16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,12,14,13,15,16,18,17,19,6,7,10,11,8,9,20,21,5,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:54ONNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s1s6;s1s7;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
